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 2k8m_1_C 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 4.520 4.480 0.067 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.319 55.300 0.033 0.000 0.988 1 M CB 0.000 32.609 32.600 0.014 0.000 1.302 2 A N -0.552 122.257 122.820 -0.017 0.000 2.606 2 A HA 0.289 4.572 4.320 -0.061 0.000 0.293 2 A C -1.957 175.616 177.584 -0.019 0.000 1.082 2 A CA -0.316 51.695 52.037 -0.043 0.000 0.685 2 A CB 1.139 20.098 19.000 -0.067 0.000 1.284 2 A HN -0.122 8.022 8.150 -0.009 0.000 0.408 3 A N 0.227 123.040 122.820 -0.013 0.000 2.320 3 A HA 0.336 4.656 4.320 -0.001 0.000 0.334 3 A C -0.397 177.186 177.584 -0.002 0.000 1.147 3 A CA -0.110 51.928 52.037 0.001 0.000 0.820 3 A CB 0.810 19.822 19.000 0.020 0.000 1.218 3 A HN 0.193 8.330 8.150 -0.021 0.000 0.482 4 E N 0.868 121.068 120.200 0.001 0.000 2.254 4 E HA 0.309 4.658 4.350 -0.002 0.000 0.261 4 E C -2.035 174.569 176.600 0.007 0.000 1.051 4 E CA -2.675 53.726 56.400 0.001 0.000 0.902 4 E CB 0.292 29.991 29.700 -0.001 0.000 1.168 4 E HN 0.038 8.399 8.360 0.002 0.000 0.423 5 P HA -0.109 4.319 4.420 0.014 0.000 0.259 5 P C -1.909 175.399 177.300 0.013 0.000 1.155 5 P CA 0.970 64.077 63.100 0.011 0.000 0.759 5 P CB 0.214 31.918 31.700 0.008 0.000 0.753 6 L N 0.768 122.002 121.223 0.018 0.000 2.216 6 L HA 0.152 4.500 4.340 0.014 0.000 0.260 6 L C -0.274 176.608 176.870 0.019 0.000 1.036 6 L CA -1.870 52.982 54.840 0.019 0.000 0.914 6 L CB 2.449 44.523 42.059 0.025 0.000 1.501 6 L HN -0.421 7.822 8.230 0.021 0.000 0.485 7 T N -0.027 114.539 114.554 0.020 0.000 2.810 7 T HA 0.148 4.508 4.350 0.017 0.000 0.277 7 T C 0.627 175.342 174.700 0.025 0.000 0.973 7 T CA -1.108 61.004 62.100 0.019 0.000 0.949 7 T CB 2.284 71.161 68.868 0.015 0.000 1.075 7 T HN 0.348 9.011 8.240 0.019 -0.412 0.537 8 E N 2.598 122.812 120.200 0.024 0.000 2.035 8 E HA -0.370 3.998 4.350 0.030 0.000 0.204 8 E C 2.297 178.918 176.600 0.035 0.000 1.025 8 E CA 4.088 60.505 56.400 0.028 0.000 0.835 8 E CB -0.273 29.441 29.700 0.024 0.000 0.764 8 E HN 0.556 8.928 8.360 0.020 0.000 0.457 9 L N -2.379 118.864 121.223 0.032 0.000 2.012 9 L HA -0.338 4.028 4.340 0.043 0.000 0.210 9 L C 2.098 178.997 176.870 0.048 0.000 1.073 9 L CA 3.284 58.147 54.840 0.038 0.000 0.748 9 L CB -0.630 41.446 42.059 0.028 0.000 0.891 9 L HN 0.124 8.369 8.230 0.026 0.000 0.431 10 E N -1.719 118.505 120.200 0.040 0.000 2.077 10 E HA -0.369 4.009 4.350 0.047 0.000 0.193 10 E C 2.764 179.404 176.600 0.067 0.000 0.989 10 E CA 3.004 59.432 56.400 0.047 0.000 0.800 10 E CB -0.419 29.301 29.700 0.033 0.000 0.746 10 E HN 0.165 8.544 8.360 0.032 0.000 0.452 11 E N -1.520 118.716 120.200 0.060 0.000 2.216 11 E HA -0.219 4.177 4.350 0.076 0.000 0.192 11 E C 2.402 179.052 176.600 0.083 0.000 0.988 11 E CA 2.524 58.965 56.400 0.068 0.000 0.834 11 E CB -0.139 29.592 29.700 0.051 0.000 0.772 11 E HN 0.240 8.629 8.360 0.048 0.000 0.479 12 S N -0.450 115.297 115.700 0.078 0.000 2.423 12 S HA -0.207 4.310 4.470 0.077 0.000 0.231 12 S C 1.441 176.114 174.600 0.121 0.000 1.014 12 S CA 3.778 62.029 58.200 0.085 0.000 0.965 12 S CB -0.040 63.202 63.200 0.070 0.000 0.785 12 S HN 0.207 8.436 8.310 0.067 0.122 0.495 13 I N -6.726 113.932 120.570 0.146 0.000 3.860 13 I HA 0.234 4.560 4.170 0.259 0.000 0.319 13 I C 0.062 176.340 176.117 0.268 0.000 1.279 13 I CA 0.781 62.220 61.300 0.231 0.000 1.220 13 I CB 0.381 38.512 38.000 0.217 0.000 1.027 13 I HN -0.760 7.396 8.210 0.120 0.126 0.428 14 E N 0.227 120.546 120.200 0.198 0.000 2.190 14 E HA -0.127 4.387 4.350 0.274 0.000 0.191 14 E C 1.865 178.588 176.600 0.206 0.000 0.978 14 E CA 2.279 58.806 56.400 0.212 0.000 0.839 14 E CB 0.715 30.505 29.700 0.150 0.000 0.787 14 E HN -0.605 7.663 8.360 0.153 0.184 0.473 15 T N 1.140 115.789 114.554 0.157 0.000 2.881 15 T HA -0.236 4.189 4.350 0.126 0.000 0.270 15 T C 1.822 176.609 174.700 0.146 0.000 1.068 15 T CA 3.914 66.093 62.100 0.132 0.000 1.131 15 T CB -0.330 68.595 68.868 0.095 0.000 0.871 15 T HN -0.292 8.033 8.240 0.142 0.000 0.479 16 V N -5.169 114.838 119.914 0.155 0.000 2.871 16 V HA 0.108 4.278 4.120 0.084 0.000 0.256 16 V C 0.989 177.194 176.094 0.184 0.000 1.082 16 V CA 1.899 64.263 62.300 0.107 0.000 1.105 16 V CB -0.148 31.669 31.823 -0.011 0.000 0.713 16 V HN -0.268 8.001 8.190 0.176 0.027 0.473 17 V N 1.726 121.821 119.914 0.302 0.000 2.591 17 V HA -0.281 4.073 4.120 0.389 0.000 0.249 17 V C 1.743 178.155 176.094 0.530 0.000 1.053 17 V CA 3.403 65.975 62.300 0.454 0.000 1.068 17 V CB -0.818 31.355 31.823 0.583 0.000 0.689 17 V HN -0.110 8.086 8.190 0.296 0.171 0.462 18 T N 1.909 116.679 114.554 0.361 0.000 2.788 18 T HA -0.273 4.276 4.350 0.331 0.000 0.268 18 T C 1.863 176.719 174.700 0.260 0.000 1.044 18 T CA 5.053 67.326 62.100 0.288 0.000 1.139 18 T CB -0.765 68.200 68.868 0.161 0.000 0.867 18 T HN -0.157 8.165 8.240 0.288 0.091 0.454 19 T N 5.230 119.925 114.554 0.235 0.000 2.788 19 T HA -0.262 4.200 4.350 0.188 0.000 0.268 19 T C 1.130 175.997 174.700 0.278 0.000 1.044 19 T CA 4.461 66.702 62.100 0.236 0.000 1.139 19 T CB -0.311 68.687 68.868 0.216 0.000 0.867 19 T HN -0.657 7.711 8.240 0.223 0.006 0.454 20 F N 3.649 123.647 119.950 0.080 0.000 2.113 20 F HA -0.341 4.070 4.527 -0.194 0.000 0.297 20 F C 0.470 176.182 175.800 -0.146 0.000 1.103 20 F CA 3.047 60.959 58.000 -0.146 0.000 1.248 20 F CB -0.050 38.748 39.000 -0.337 0.000 0.999 20 F HN -0.776 7.639 8.300 0.379 0.113 0.475 21 F N -4.017 115.813 119.950 -0.201 0.000 2.269 21 F HA -0.163 4.030 4.527 -0.555 0.000 0.301 21 F C 1.263 176.921 175.800 -0.237 0.000 1.082 21 F CA 3.059 60.892 58.000 -0.277 0.000 1.360 21 F CB 0.274 39.274 39.000 0.000 0.000 1.041 21 F HN -0.109 8.447 8.300 0.427 0.000 0.512 22 T N -2.905 111.649 114.554 -0.000 0.000 3.035 22 T HA -0.146 4.157 4.350 -0.078 0.000 0.259 22 T C 0.564 175.126 174.700 -0.229 0.000 1.078 22 T CA 1.874 63.911 62.100 -0.105 0.000 1.132 22 T CB 0.525 69.319 68.868 -0.123 0.000 0.900 22 T HN -0.474 7.674 8.240 0.067 0.133 0.480 23 F N 2.290 122.115 119.950 -0.210 0.000 2.262 23 F HA -0.081 4.355 4.527 -0.152 0.000 0.292 23 F C 0.457 176.071 175.800 -0.310 0.000 1.081 23 F CA 2.571 60.436 58.000 -0.225 0.000 1.355 23 F CB 0.666 39.535 39.000 -0.217 0.000 1.069 23 F HN -0.700 7.492 8.300 -0.015 0.099 0.506 24 A N -0.737 121.874 122.820 -0.349 0.000 3.056 24 A HA 0.106 4.542 4.320 -0.293 -0.291 0.274 24 A C -2.121 175.251 177.584 -0.353 0.000 1.661 24 A CA 0.234 51.982 52.037 -0.481 0.000 1.363 24 A CB -2.082 16.298 19.000 -1.032 0.000 1.139 24 A HN 0.617 8.356 8.150 -0.502 0.110 0.598 25 R N -0.987 119.401 120.500 -0.187 0.000 2.438 25 R HA 0.110 4.383 4.340 -0.111 0.000 0.265 25 R C -0.644 175.611 176.300 -0.076 0.000 0.657 25 R CA 0.343 56.371 56.100 -0.119 0.000 0.893 25 R CB 0.187 30.430 30.300 -0.097 0.000 1.546 25 R HN -0.194 8.032 8.270 -0.143 -0.041 0.518 26 Q N -0.764 118.997 119.800 -0.065 0.000 2.287 26 Q HA 0.040 4.356 4.340 -0.041 0.000 0.201 26 Q C 0.779 176.765 176.000 -0.024 0.000 0.946 26 Q CA 1.504 57.285 55.803 -0.038 0.000 0.868 26 Q CB 0.742 29.468 28.738 -0.020 0.000 0.967 26 Q HN 0.432 9.034 8.270 -0.074 -0.376 0.516 27 E N -1.346 118.841 120.200 -0.022 0.000 2.021 27 E HA 0.001 4.348 4.350 -0.005 0.000 0.191 27 E C 0.523 177.114 176.600 -0.014 0.000 0.971 27 E CA 1.185 57.579 56.400 -0.011 0.000 0.825 27 E CB 1.545 31.244 29.700 -0.001 0.000 0.788 27 E HN 0.190 8.993 8.360 -0.030 -0.461 0.460 28 G N -2.986 105.801 108.800 -0.022 0.000 2.750 28 G HA2 0.085 4.036 3.960 -0.014 0.000 0.298 28 G HA3 0.085 4.042 3.960 -0.006 0.000 0.298 28 G C -2.266 172.620 174.900 -0.023 0.000 1.412 28 G CA 0.119 45.209 45.100 -0.016 0.000 1.078 28 G HN -0.371 7.900 8.290 -0.031 0.000 0.573 29 R N -0.279 120.211 120.500 -0.017 0.000 1.282 29 R HA -0.322 4.024 4.340 0.009 0.000 0.415 29 R C -0.211 176.051 176.300 -0.062 0.000 1.333 29 R CA 0.359 56.452 56.100 -0.011 0.000 1.160 29 R CB 0.442 30.748 30.300 0.010 0.000 3.395 29 R HN 0.153 8.418 8.270 -0.010 0.000 0.494 30 K N 0.457 120.833 120.400 -0.041 0.000 2.546 30 K HA -0.029 4.438 4.320 -0.237 -0.290 0.198 30 K C -0.487 175.952 176.600 -0.268 0.000 1.028 30 K CA 0.793 57.005 56.287 -0.126 0.000 1.150 30 K CB 0.154 32.702 32.500 0.080 0.000 0.876 30 K HN 0.451 8.712 8.250 0.018 0.000 0.508 31 D N -4.891 115.449 120.400 -0.101 0.000 2.540 31 D HA 0.141 4.822 4.640 0.068 0.000 0.229 31 D C -1.506 174.903 176.300 0.181 0.000 1.250 31 D CA -0.785 53.267 54.000 0.085 0.000 0.817 31 D CB -0.107 40.821 40.800 0.213 0.000 1.060 31 D HN -0.148 8.076 8.370 -0.047 0.117 0.508 32 S N -1.258 114.452 115.700 0.016 0.000 2.677 32 S HA 0.303 5.013 4.470 0.151 -0.149 0.283 32 S C -1.064 173.513 174.600 -0.038 0.000 1.159 32 S CA -1.187 57.048 58.200 0.059 0.000 1.001 32 S CB 2.605 65.837 63.200 0.054 0.000 1.032 32 S HN -0.722 7.505 8.310 -0.137 0.000 0.487 33 L N 6.047 127.286 121.223 0.026 0.000 2.315 33 L HA 0.272 4.518 4.340 -0.158 0.000 0.283 33 L C -0.485 176.448 176.870 0.105 0.000 1.089 33 L CA -0.743 54.086 54.840 -0.018 0.000 0.833 33 L CB -0.351 41.685 42.059 -0.037 0.000 1.170 33 L HN 0.550 8.849 8.230 0.117 0.000 0.442 34 S N 6.050 121.786 115.700 0.061 0.000 2.598 34 S HA 0.219 4.732 4.470 0.073 0.000 0.267 34 S C 0.980 175.660 174.600 0.134 0.000 1.189 34 S CA -0.185 58.061 58.200 0.078 0.000 1.010 34 S CB 0.908 64.129 63.200 0.034 0.000 1.084 34 S HN 0.879 9.597 8.310 -0.002 -0.410 0.541 35 V N 1.902 121.866 119.914 0.083 0.000 2.379 35 V HA -0.196 3.975 4.120 0.084 0.000 0.243 35 V C 1.051 177.206 176.094 0.101 0.000 1.035 35 V CA 2.036 64.382 62.300 0.077 0.000 1.035 35 V CB -0.044 31.794 31.823 0.024 0.000 0.673 35 V HN -0.156 8.154 8.190 0.054 -0.088 0.457 36 N N -0.045 118.699 118.700 0.073 0.000 2.120 36 N HA -0.320 4.458 4.740 0.064 0.000 0.188 36 N C 1.851 177.415 175.510 0.090 0.000 1.024 36 N CA 3.663 56.754 53.050 0.069 0.000 0.852 36 N CB -0.107 38.408 38.487 0.047 0.000 1.003 36 N HN 0.372 9.185 8.380 0.056 -0.400 0.424 37 E N -0.337 119.916 120.200 0.089 0.000 2.110 37 E HA -0.341 4.091 4.350 0.138 0.000 0.193 37 E C 2.216 178.831 176.600 0.026 0.000 0.988 37 E CA 2.825 59.277 56.400 0.087 0.000 0.804 37 E CB -0.285 29.440 29.700 0.042 0.000 0.745 37 E HN -0.280 8.125 8.360 0.076 0.000 0.458 38 F N 0.261 120.186 119.950 -0.041 0.000 2.146 38 F HA -0.296 4.185 4.527 -0.078 0.000 0.298 38 F C 1.404 177.162 175.800 -0.071 0.000 1.096 38 F CA 3.279 61.246 58.000 -0.054 0.000 1.275 38 F CB 0.338 39.333 39.000 -0.007 0.000 1.008 38 F HN -0.751 7.589 8.300 0.240 0.104 0.480 39 K N -0.105 120.422 120.400 0.212 0.000 2.057 39 K HA -0.405 4.001 4.320 0.144 0.000 0.206 39 K C 2.098 178.730 176.600 0.053 0.000 1.050 39 K CA 3.825 60.184 56.287 0.120 0.000 0.935 39 K CB -0.151 32.400 32.500 0.084 0.000 0.715 39 K HN -0.096 8.278 8.250 0.207 0.000 0.439 40 E N -1.594 118.634 120.200 0.048 0.000 2.274 40 E HA -0.233 4.157 4.350 0.067 0.000 0.194 40 E C 1.525 178.103 176.600 -0.037 0.000 0.996 40 E CA 2.494 58.934 56.400 0.067 0.000 0.840 40 E CB 0.049 29.845 29.700 0.159 0.000 0.772 40 E HN -0.272 8.129 8.360 0.069 0.000 0.491 41 L N -1.090 119.947 121.223 -0.311 0.000 2.023 41 L HA -0.138 3.402 4.340 -1.334 0.000 0.205 41 L C 1.655 178.300 176.870 -0.376 0.000 1.073 41 L CA 3.264 57.634 54.840 -0.784 0.000 0.745 41 L CB 0.314 41.784 42.059 -0.981 0.000 0.900 41 L HN -0.542 7.411 8.230 -0.217 0.147 0.435 42 V N -4.616 115.181 119.914 -0.195 0.000 2.453 42 V HA -0.278 3.772 4.120 -0.117 0.000 0.247 42 V C 1.275 177.348 176.094 -0.035 0.000 1.048 42 V CA 3.740 65.990 62.300 -0.084 0.000 1.049 42 V CB -0.842 30.992 31.823 0.018 0.000 0.672 42 V HN -0.256 7.844 8.190 -0.150 0.000 0.457 43 T N -1.004 113.542 114.554 -0.013 0.000 3.406 43 T HA 0.016 4.375 4.350 0.016 0.000 0.244 43 T C -0.743 173.972 174.700 0.025 0.000 0.949 43 T CA 1.209 63.317 62.100 0.014 0.000 0.926 43 T CB -0.909 67.974 68.868 0.026 0.000 1.089 43 T HN -0.374 7.856 8.240 -0.015 0.000 0.604 44 Q N -1.453 118.359 119.800 0.019 0.000 2.219 44 Q HA 0.007 4.379 4.340 0.054 0.000 0.169 44 Q C -0.175 175.861 176.000 0.060 0.000 0.701 44 Q CA 1.374 57.212 55.803 0.059 0.000 0.871 44 Q CB 0.856 29.670 28.738 0.126 0.000 1.215 44 Q HN -0.700 7.451 8.270 -0.012 0.111 0.373 45 Q N -0.356 119.457 119.800 0.022 0.000 2.349 45 Q HA 0.030 4.413 4.340 0.071 0.000 0.209 45 Q C 0.340 176.332 176.000 -0.013 0.000 0.920 45 Q CA 1.154 56.972 55.803 0.024 0.000 0.901 45 Q CB 1.699 30.441 28.738 0.006 0.000 1.021 45 Q HN 0.088 8.222 8.270 -0.047 0.108 0.519 46 L N -2.220 118.975 121.223 -0.046 0.000 2.960 46 L HA 0.479 4.814 4.340 -0.009 0.000 0.274 46 L C -1.729 175.140 176.870 -0.001 0.000 1.327 46 L CA -2.981 51.839 54.840 -0.033 0.000 0.860 46 L CB -0.558 41.452 42.059 -0.082 0.000 1.239 46 L HN -0.604 7.582 8.230 -0.072 0.000 0.551 47 P HA 0.164 4.645 4.420 0.030 -0.043 0.245 47 P C -0.140 177.221 177.300 0.102 0.000 1.203 47 P CA 0.883 64.013 63.100 0.050 0.000 0.792 47 P CB 0.373 32.101 31.700 0.047 0.000 0.997 48 H N -1.430 117.633 119.070 -0.012 0.000 2.393 48 H HA -0.003 4.549 4.556 -0.007 0.000 0.307 48 H C 0.649 175.969 175.328 -0.014 0.000 1.038 48 H CA 1.200 57.242 56.048 -0.010 0.000 1.351 48 H CB 0.570 30.328 29.762 -0.007 0.000 1.464 48 H HN -0.117 8.206 8.280 0.151 0.048 0.575 49 L N -1.693 119.498 121.223 -0.052 0.000 2.017 49 L HA -0.157 4.058 4.340 -0.208 0.000 0.208 49 L C -0.655 176.154 176.870 -0.102 0.000 1.073 49 L CA 1.703 56.472 54.840 -0.119 0.000 0.745 49 L CB 0.575 42.599 42.059 -0.059 0.000 0.894 49 L HN 0.103 8.367 8.230 0.057 0.000 0.432 50 L N -3.470 117.718 121.223 -0.059 0.000 2.260 50 L HA 0.118 4.598 4.340 -0.053 -0.172 0.289 50 L C -0.350 176.501 176.870 -0.032 0.000 1.057 50 L CA -0.822 53.991 54.840 -0.045 0.000 0.811 50 L CB 0.063 42.103 42.059 -0.031 0.000 1.184 50 L HN -0.841 7.366 8.230 -0.038 0.000 0.429 51 K N 1.339 121.716 120.400 -0.038 0.000 2.432 51 K HA -0.072 4.237 4.320 -0.018 0.000 0.196 51 K C -0.160 176.435 176.600 -0.009 0.000 1.038 51 K CA 1.130 57.402 56.287 -0.025 0.000 0.986 51 K CB 0.446 32.926 32.500 -0.034 0.000 0.782 51 K HN -0.345 8.067 8.250 -0.046 -0.189 0.485 52 D N -1.671 118.724 120.400 -0.008 0.000 2.441 52 D HA 0.097 4.737 4.640 -0.001 0.000 0.231 52 D C -0.401 175.904 176.300 0.007 0.000 1.073 52 D CA -0.238 53.761 54.000 -0.002 0.000 0.850 52 D CB 0.201 40.998 40.800 -0.006 0.000 1.062 52 D HN -0.124 8.182 8.370 -0.013 0.056 0.524 53 V N 2.465 122.386 119.914 0.011 0.000 3.253 53 V HA 0.372 4.507 4.120 0.026 0.000 0.320 53 V C -0.518 175.585 176.094 0.015 0.000 1.442 53 V CA -0.994 61.317 62.300 0.018 0.000 1.097 53 V CB -0.006 31.829 31.823 0.019 0.000 1.008 53 V HN 0.094 8.289 8.190 0.008 0.000 0.463 54 G N 1.596 110.401 108.800 0.007 0.000 2.834 54 G HA2 0.274 4.238 3.960 0.006 0.000 0.198 54 G HA3 0.274 4.236 3.960 0.002 0.000 0.198 54 G C 0.213 175.110 174.900 -0.004 0.000 1.070 54 G CA 0.592 45.694 45.100 0.003 0.000 0.771 54 G HN -0.107 8.398 8.290 0.005 -0.213 0.601 55 S N 3.428 119.123 115.700 -0.008 0.000 2.677 55 S HA 0.162 4.620 4.470 -0.019 0.000 0.246 55 S C 0.646 175.229 174.600 -0.029 0.000 1.005 55 S CA -0.659 57.531 58.200 -0.018 0.000 1.062 55 S CB -0.250 62.939 63.200 -0.017 0.000 0.778 55 S HN 0.430 9.218 8.310 -0.005 -0.481 0.461 56 L N 2.693 123.901 121.223 -0.024 0.000 2.127 56 L HA -0.307 4.014 4.340 -0.032 0.000 0.211 56 L C 0.522 177.329 176.870 -0.105 0.000 1.089 56 L CA 2.778 57.592 54.840 -0.043 0.000 0.757 56 L CB -0.527 41.530 42.059 -0.003 0.000 0.899 56 L HN 0.109 8.209 8.230 -0.012 0.122 0.434 57 D N -2.262 118.090 120.400 -0.081 0.000 2.178 57 D HA -0.315 4.251 4.640 -0.123 0.000 0.201 57 D C 1.740 177.983 176.300 -0.094 0.000 0.980 57 D CA 4.536 58.481 54.000 -0.092 0.000 0.842 57 D CB -0.356 40.409 40.800 -0.058 0.000 0.948 57 D HN 0.323 8.639 8.370 -0.053 0.022 0.472 58 E N -0.069 120.088 120.200 -0.072 0.000 2.046 58 E HA -0.320 3.997 4.350 -0.056 0.000 0.190 58 E C 2.036 178.589 176.600 -0.078 0.000 0.982 58 E CA 2.774 59.137 56.400 -0.061 0.000 0.800 58 E CB -0.004 29.671 29.700 -0.041 0.000 0.756 58 E HN -0.243 7.941 8.360 -0.060 0.141 0.449 59 K N -0.193 120.152 120.400 -0.091 0.000 2.026 59 K HA -0.315 3.966 4.320 -0.066 0.000 0.208 59 K C 2.398 178.891 176.600 -0.179 0.000 1.048 59 K CA 2.935 59.161 56.287 -0.102 0.000 0.929 59 K CB -0.234 32.222 32.500 -0.073 0.000 0.713 59 K HN -0.696 7.433 8.250 -0.082 0.072 0.439 60 M N -0.809 118.613 119.600 -0.297 0.000 2.108 60 M HA -0.444 3.694 4.480 -0.571 0.000 0.261 60 M C 1.319 177.499 176.300 -0.200 0.000 1.066 60 M CA 4.056 59.119 55.300 -0.396 0.000 1.107 60 M CB 0.082 32.424 32.600 -0.430 0.000 1.356 60 M HN 0.404 8.419 8.290 -0.276 0.109 0.406 61 K N -2.674 117.645 120.400 -0.135 0.000 2.217 61 K HA -0.280 3.996 4.320 -0.074 0.000 0.202 61 K C 1.612 178.177 176.600 -0.058 0.000 1.051 61 K CA 2.766 59.005 56.287 -0.080 0.000 0.952 61 K CB -0.122 32.340 32.500 -0.063 0.000 0.736 61 K HN -0.406 7.753 8.250 -0.139 0.008 0.453 62 S N -1.593 114.070 115.700 -0.061 0.000 2.470 62 S HA -0.090 4.363 4.470 -0.027 0.000 0.225 62 S C 1.343 175.928 174.600 -0.024 0.000 1.006 62 S CA 2.647 60.825 58.200 -0.036 0.000 0.934 62 S CB 0.206 63.386 63.200 -0.033 0.000 0.778 62 S HN -0.548 7.582 8.310 -0.080 0.132 0.517 63 L N -1.425 119.776 121.223 -0.036 0.000 2.145 63 L HA -0.059 4.290 4.340 0.015 0.000 0.201 63 L C 0.395 177.274 176.870 0.015 0.000 1.075 63 L CA 1.334 56.174 54.840 -0.000 0.000 0.773 63 L CB 0.508 42.576 42.059 0.014 0.000 0.936 63 L HN -0.518 7.533 8.230 -0.072 0.136 0.451 64 D N -0.655 119.739 120.400 -0.010 0.000 2.455 64 D HA -0.060 4.602 4.640 0.036 0.000 0.234 64 D C 0.602 176.905 176.300 0.004 0.000 1.224 64 D CA -0.786 53.219 54.000 0.007 0.000 0.999 64 D CB -0.603 40.190 40.800 -0.012 0.000 1.072 64 D HN -0.173 8.167 8.370 -0.049 0.000 0.514 65 V N 0.160 120.084 119.914 0.016 0.000 3.305 65 V HA -0.101 4.022 4.120 0.004 0.000 0.269 65 V C 0.487 176.589 176.094 0.013 0.000 1.157 65 V CA 1.184 63.492 62.300 0.012 0.000 1.157 65 V CB -0.708 31.125 31.823 0.017 0.000 0.772 65 V HN -0.332 7.875 8.190 0.028 0.000 0.498 66 N N 0.500 119.211 118.700 0.018 0.000 2.376 66 N HA -0.044 4.707 4.740 0.017 0.000 0.177 66 N C -0.219 175.297 175.510 0.011 0.000 1.024 66 N CA 0.415 53.476 53.050 0.018 0.000 0.893 66 N CB 0.239 38.743 38.487 0.028 0.000 0.980 66 N HN -0.465 8.042 8.380 0.023 -0.113 0.439 67 Q N -3.622 116.181 119.800 0.006 0.000 2.487 67 Q HA -0.312 4.091 4.340 -0.010 -0.070 0.279 67 Q C -1.107 174.894 176.000 0.001 0.000 1.228 67 Q CA 0.792 56.594 55.803 -0.003 0.000 0.873 67 Q CB -2.125 26.610 28.738 -0.005 0.000 1.260 67 Q HN -0.190 8.189 8.270 0.007 -0.106 0.471 68 D N -2.062 118.343 120.400 0.008 0.000 2.433 68 D HA 0.094 4.738 4.640 0.008 0.000 0.211 68 D C 0.125 176.431 176.300 0.011 0.000 1.114 68 D CA -0.505 53.502 54.000 0.011 0.000 0.837 68 D CB 0.456 41.267 40.800 0.019 0.000 0.984 68 D HN -0.436 8.245 8.370 0.012 -0.304 0.505 69 S N -1.187 114.516 115.700 0.004 0.000 3.672 69 S HA -0.376 4.085 4.470 -0.015 0.000 0.319 69 S C -1.893 172.720 174.600 0.021 0.000 1.151 69 S CA 1.808 60.008 58.200 0.001 0.000 0.911 69 S CB -2.339 60.859 63.200 -0.002 0.000 0.939 69 S HN 0.217 8.773 8.310 0.000 -0.246 0.524 70 E N -0.461 119.760 120.200 0.036 0.000 2.373 70 E HA 0.259 4.645 4.350 0.062 0.000 0.251 70 E C -2.111 174.541 176.600 0.087 0.000 0.923 70 E CA -1.138 55.297 56.400 0.059 0.000 0.798 70 E CB 1.939 31.669 29.700 0.051 0.000 1.303 70 E HN -0.856 7.811 8.360 0.031 -0.289 0.412 71 L N 6.982 128.282 121.223 0.128 0.000 2.385 71 L HA 0.203 4.640 4.340 0.161 0.000 0.285 71 L C -0.574 176.400 176.870 0.173 0.000 1.125 71 L CA -1.196 53.756 54.840 0.188 0.000 0.890 71 L CB -2.322 39.941 42.059 0.340 0.000 1.251 71 L HN -0.023 8.286 8.230 0.131 0.000 0.445 72 K N 3.814 124.305 120.400 0.152 0.000 2.136 72 K HA 0.042 4.459 4.320 0.162 0.000 0.237 72 K C 1.282 177.982 176.600 0.167 0.000 1.048 72 K CA -0.466 55.917 56.287 0.160 0.000 0.880 72 K CB 0.667 33.255 32.500 0.145 0.000 1.105 72 K HN -0.315 8.017 8.250 0.137 0.000 0.507 73 F N 2.861 122.833 119.950 0.036 0.000 2.626 73 F HA -0.042 4.367 4.527 -0.197 0.000 0.374 73 F C -1.124 174.692 175.800 0.027 0.000 1.184 73 F CA 0.071 58.041 58.000 -0.051 0.000 1.339 73 F CB -1.756 37.215 39.000 -0.049 0.000 1.730 73 F HN 0.534 9.022 8.300 0.313 0.000 0.650 74 N N -0.129 118.748 118.700 0.295 0.000 2.473 74 N HA -0.080 4.812 4.740 0.253 0.000 0.319 74 N C 0.028 175.660 175.510 0.204 0.000 0.632 74 N CA 1.416 54.605 53.050 0.232 0.000 0.968 74 N CB 0.479 39.055 38.487 0.150 0.000 2.133 74 N HN -0.132 8.307 8.380 0.229 0.079 1.457 75 E N 1.157 121.462 120.200 0.175 0.000 2.150 75 E HA -0.260 4.164 4.350 0.123 0.000 0.193 75 E C 2.039 178.751 176.600 0.186 0.000 0.985 75 E CA 2.469 58.960 56.400 0.153 0.000 0.814 75 E CB -0.395 29.382 29.700 0.127 0.000 0.752 75 E HN 0.133 8.594 8.360 0.169 0.000 0.466 76 Y N 1.104 121.455 120.300 0.085 0.000 2.242 76 Y HA -0.280 4.375 4.550 0.175 0.000 0.291 76 Y C 1.450 177.344 175.900 -0.009 0.000 1.137 76 Y CA 3.017 61.146 58.100 0.050 0.000 1.181 76 Y CB 0.005 38.408 38.460 -0.094 0.000 0.989 76 Y HN -0.602 7.829 8.280 0.288 0.022 0.527 77 W N -1.907 119.256 121.300 -0.229 0.000 2.468 77 W HA -0.289 4.079 4.660 -0.487 0.000 0.262 77 W C 1.456 177.845 176.519 -0.217 0.000 1.241 77 W CA 3.542 60.718 57.345 -0.283 0.000 1.232 77 W CB -0.015 29.392 29.460 -0.088 0.000 1.124 77 W HN -0.637 7.690 8.180 0.272 0.017 0.597 78 R N -0.708 119.847 120.500 0.091 0.000 2.120 78 R HA -0.434 3.982 4.340 0.126 0.000 0.234 78 R C 1.688 177.969 176.300 -0.033 0.000 1.123 78 R CA 3.168 59.308 56.100 0.066 0.000 0.975 78 R CB -0.384 29.952 30.300 0.061 0.000 0.866 78 R HN -0.611 7.555 8.270 0.099 0.163 0.446 79 L N -0.768 120.365 121.223 -0.150 0.000 2.046 79 L HA -0.287 4.014 4.340 -0.065 0.000 0.208 79 L C 1.174 177.890 176.870 -0.256 0.000 1.077 79 L CA 3.176 57.912 54.840 -0.174 0.000 0.747 79 L CB -0.057 41.877 42.059 -0.208 0.000 0.896 79 L HN -0.415 7.563 8.230 -0.204 0.129 0.432 80 I N -2.570 117.730 120.570 -0.449 0.000 2.361 80 I HA -0.538 3.383 4.170 -0.415 0.000 0.251 80 I C 1.710 177.715 176.117 -0.188 0.000 1.133 80 I CA 3.439 64.453 61.300 -0.477 0.000 1.413 80 I CB -0.559 36.815 38.000 -1.044 0.000 1.073 80 I HN -0.719 7.047 8.210 -0.606 0.081 0.424 81 G N -1.396 107.390 108.800 -0.023 0.000 2.422 81 G HA2 -0.307 3.737 3.960 0.139 0.000 0.218 81 G HA3 -0.307 3.734 3.960 0.135 0.000 0.218 81 G C 1.311 176.222 174.900 0.017 0.000 1.140 81 G CA 1.857 47.008 45.100 0.086 0.000 0.775 81 G HN -0.244 7.926 8.290 -0.022 0.107 0.545 82 E N 1.881 122.069 120.200 -0.020 0.000 2.046 82 E HA -0.129 4.216 4.350 -0.008 0.000 0.190 82 E C 3.064 179.641 176.600 -0.038 0.000 0.982 82 E CA 1.879 58.266 56.400 -0.023 0.000 0.800 82 E CB -0.421 29.264 29.700 -0.025 0.000 0.756 82 E HN -0.389 7.828 8.360 -0.040 0.119 0.449 83 L N -4.657 116.527 121.223 -0.066 0.000 2.275 83 L HA -0.090 4.214 4.340 -0.060 0.000 0.215 83 L C 1.105 177.942 176.870 -0.056 0.000 1.119 83 L CA 2.342 57.140 54.840 -0.071 0.000 0.790 83 L CB -1.057 40.941 42.059 -0.101 0.000 0.919 83 L HN -0.056 8.120 8.230 -0.091 0.000 0.443 84 A N -2.736 120.058 122.820 -0.043 0.000 1.969 84 A HA -0.126 4.181 4.320 -0.023 0.000 0.218 84 A C 1.599 179.178 177.584 -0.008 0.000 1.169 84 A CA 2.467 54.494 52.037 -0.016 0.000 0.635 84 A CB -0.238 18.772 19.000 0.017 0.000 0.810 84 A HN -0.339 7.649 8.150 -0.047 0.134 0.445 85 K N -3.565 116.829 120.400 -0.009 0.000 2.393 85 K HA -0.064 4.254 4.320 -0.003 0.000 0.193 85 K C 1.118 177.707 176.600 -0.018 0.000 1.026 85 K CA 2.014 58.297 56.287 -0.008 0.000 1.064 85 K CB -0.136 32.362 32.500 -0.002 0.000 0.833 85 K HN -0.514 7.605 8.250 -0.012 0.124 0.521 86 E N 0.007 120.189 120.200 -0.029 0.000 2.478 86 E HA -0.166 4.264 4.350 -0.035 -0.101 0.198 86 E C 0.228 176.801 176.600 -0.046 0.000 1.046 86 E CA 2.510 58.885 56.400 -0.040 0.000 0.870 86 E CB -0.476 29.192 29.700 -0.053 0.000 0.818 86 E HN -0.396 7.753 8.360 -0.031 0.192 0.527 87 I N -2.719 117.830 120.570 -0.035 0.000 3.783 87 I HA -0.117 4.025 4.170 -0.046 0.000 0.310 87 I C 0.610 176.714 176.117 -0.022 0.000 1.274 87 I CA 0.928 62.209 61.300 -0.033 0.000 1.294 87 I CB 0.375 38.361 38.000 -0.023 0.000 1.051 87 I HN -0.802 7.310 8.210 -0.028 0.081 0.435 88 R N -0.710 119.779 120.500 -0.017 0.000 2.243 88 R HA 0.180 4.514 4.340 -0.010 0.000 0.193 88 R C -0.248 176.045 176.300 -0.013 0.000 0.933 88 R CA 1.005 57.098 56.100 -0.011 0.000 1.105 88 R CB 2.441 32.738 30.300 -0.006 0.000 1.169 88 R HN -0.463 7.624 8.270 -0.019 0.172 0.599 89 K N -2.249 118.142 120.400 -0.015 0.000 2.210 89 K HA 0.209 4.566 4.320 -0.012 -0.044 0.236 89 K C 0.160 176.748 176.600 -0.021 0.000 1.016 89 K CA -1.245 55.033 56.287 -0.015 0.000 0.913 89 K CB 1.371 33.864 32.500 -0.012 0.000 1.141 89 K HN -0.099 8.033 8.250 -0.016 0.109 0.462 90 K N -3.765 116.624 120.400 -0.019 0.000 2.735 90 K HA 0.224 4.527 4.320 -0.029 0.000 0.197 90 K C 0.526 177.114 176.600 -0.019 0.000 1.468 90 K CA 0.875 57.148 56.287 -0.023 0.000 1.109 90 K CB 0.987 33.474 32.500 -0.022 0.000 1.732 90 K HN 0.784 9.458 8.250 -0.015 -0.434 0.541 91 K N -0.794 119.597 120.400 -0.015 0.000 2.553 91 K HA 0.270 4.582 4.320 -0.014 0.000 0.205 91 K C -1.037 175.557 176.600 -0.010 0.000 1.168 91 K CA 0.035 56.314 56.287 -0.013 0.000 1.043 91 K CB 0.826 33.319 32.500 -0.011 0.000 0.967 91 K HN -0.220 8.022 8.250 -0.013 0.000 0.585 92 D N 0.595 120.989 120.400 -0.010 0.000 3.032 92 D HA 0.017 4.652 4.640 -0.007 0.000 0.241 92 D C -0.954 175.341 176.300 -0.007 0.000 1.196 92 D CA 0.083 54.078 54.000 -0.008 0.000 0.927 92 D CB -2.179 38.617 40.800 -0.007 0.000 1.129 92 D HN 0.072 8.436 8.370 -0.011 0.000 0.458 93 L N -7.286 113.932 121.223 -0.008 0.000 2.671 93 L HA 0.436 4.773 4.340 -0.006 0.000 0.247 93 L C -0.219 176.647 176.870 -0.008 0.000 1.042 93 L CA -0.360 54.476 54.840 -0.007 0.000 1.109 93 L CB 0.949 43.003 42.059 -0.008 0.000 1.594 93 L HN -0.469 7.671 8.230 -0.008 0.084 0.377 94 K N -2.417 117.978 120.400 -0.008 0.000 10.400 94 K HA -0.449 3.865 4.320 -0.009 0.000 0.519 94 K C 0.767 177.363 176.600 -0.007 0.000 0.379 94 K CA 1.686 57.968 56.287 -0.009 0.000 1.949 94 K CB -0.496 31.998 32.500 -0.010 0.000 0.742 94 K HN 0.235 8.481 8.250 -0.007 0.000 1.161 95 I N -3.923 116.644 120.570 -0.006 0.000 4.908 95 I HA -0.368 3.798 4.170 -0.005 0.000 0.041 95 I C -0.619 175.495 176.117 -0.006 0.000 0.650 95 I CA 1.885 63.182 61.300 -0.005 0.000 0.362 95 I CB -0.671 37.327 38.000 -0.004 0.000 0.410 95 I HN -0.008 8.157 8.210 -0.007 0.042 0.168 96 R N 1.672 122.169 120.500 -0.005 0.000 2.983 96 R HA 0.086 4.423 4.340 -0.005 0.000 0.290 96 R C -1.374 174.923 176.300 -0.004 0.000 1.327 96 R CA -0.292 55.805 56.100 -0.005 0.000 1.062 96 R CB 0.885 31.182 30.300 -0.005 0.000 1.307 96 R HN 0.038 8.305 8.270 -0.004 0.000 0.389 97 K N 5.107 125.505 120.400 -0.003 0.000 2.307 97 K HA 0.277 4.596 4.320 -0.002 0.000 0.263 97 K C -0.538 176.060 176.600 -0.002 0.000 0.973 97 K CA -0.274 56.011 56.287 -0.002 0.000 0.846 97 K CB 0.246 32.745 32.500 -0.001 0.000 1.100 97 K HN 0.221 8.469 8.250 -0.003 0.000 0.438 98 K N 0.000 120.399 120.400 -0.002 0.000 2.780 98 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 98 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 98 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 98 K HN 0.000 8.249 8.250 -0.002 0.000 0.543