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 2l5x_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 4.473 4.480 -0.012 0.000 0.227 1 M C 0.000 176.282 176.300 -0.029 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 A N 1.143 123.944 122.820 -0.031 0.000 2.385 2 A HA 0.396 4.678 4.320 -0.063 0.000 0.290 2 A C -0.821 176.739 177.584 -0.040 0.000 1.094 2 A CA 0.128 52.139 52.037 -0.043 0.000 0.729 2 A CB 1.556 20.536 19.000 -0.033 0.000 1.194 2 A HN -0.103 8.033 8.150 -0.023 0.000 0.442 3 A N 4.028 126.817 122.820 -0.052 0.000 2.535 3 A HA -0.044 4.256 4.320 -0.034 0.000 0.290 3 A C -0.487 177.077 177.584 -0.034 0.000 1.270 3 A CA 0.100 52.111 52.037 -0.043 0.000 0.937 3 A CB -0.468 18.501 19.000 -0.053 0.000 1.096 3 A HN 0.294 8.401 8.150 -0.072 0.000 0.534 4 E N 5.117 125.302 120.200 -0.024 0.000 2.391 4 E HA 0.132 4.471 4.350 -0.019 0.000 0.255 4 E C -1.891 174.700 176.600 -0.015 0.000 1.187 4 E CA -2.109 54.280 56.400 -0.018 0.000 0.941 4 E CB -0.254 29.438 29.700 -0.014 0.000 1.010 4 E HN -0.200 8.146 8.360 -0.023 0.000 0.458 5 P HA -0.184 4.231 4.420 -0.008 0.000 0.264 5 P C -0.849 176.447 177.300 -0.008 0.000 1.173 5 P CA 0.673 63.769 63.100 -0.008 0.000 0.761 5 P CB 0.359 32.056 31.700 -0.005 0.000 0.794 6 L N 0.741 121.960 121.223 -0.007 0.000 2.235 6 L HA 0.275 4.610 4.340 -0.008 0.000 0.260 6 L C 0.387 177.254 176.870 -0.004 0.000 1.025 6 L CA -2.137 52.698 54.840 -0.007 0.000 0.836 6 L CB 2.069 44.123 42.059 -0.009 0.000 1.395 6 L HN 0.156 8.383 8.230 -0.005 0.000 0.443 7 T N 0.339 114.890 114.554 -0.005 0.000 2.640 7 T HA -0.112 4.236 4.350 -0.002 0.000 0.316 7 T C 0.851 175.550 174.700 -0.001 0.000 1.036 7 T CA -0.628 61.470 62.100 -0.003 0.000 1.009 7 T CB 1.605 70.470 68.868 -0.004 0.000 1.017 7 T HN 0.107 8.485 8.240 -0.006 -0.142 0.530 8 E N 0.856 121.056 120.200 0.000 0.000 2.028 8 E HA -0.217 4.135 4.350 0.003 0.000 0.190 8 E C 2.102 178.704 176.600 0.003 0.000 0.984 8 E CA 3.200 59.601 56.400 0.003 0.000 0.800 8 E CB 0.006 29.708 29.700 0.003 0.000 0.758 8 E HN 0.375 8.735 8.360 -0.000 0.000 0.448 9 L N -1.895 119.329 121.223 0.002 0.000 2.191 9 L HA -0.125 4.218 4.340 0.006 0.000 0.212 9 L C 2.578 179.448 176.870 0.000 0.000 1.103 9 L CA 3.376 58.218 54.840 0.002 0.000 0.769 9 L CB -0.155 41.905 42.059 0.001 0.000 0.908 9 L HN 0.325 8.555 8.230 0.001 0.000 0.438 10 E N -0.775 119.423 120.200 -0.003 0.000 2.072 10 E HA -0.308 4.038 4.350 -0.008 0.000 0.190 10 E C 2.075 178.674 176.600 -0.002 0.000 0.982 10 E CA 3.545 59.942 56.400 -0.005 0.000 0.803 10 E CB -0.393 29.301 29.700 -0.009 0.000 0.755 10 E HN 0.376 8.714 8.360 -0.003 0.021 0.453 11 E N 0.950 121.151 120.200 0.002 0.000 2.118 11 E HA -0.344 4.008 4.350 0.004 0.000 0.195 11 E C 2.222 178.829 176.600 0.011 0.000 0.992 11 E CA 2.931 59.334 56.400 0.006 0.000 0.804 11 E CB -0.648 29.056 29.700 0.007 0.000 0.741 11 E HN 0.453 8.608 8.360 0.001 0.206 0.458 12 S N -0.527 115.180 115.700 0.011 0.000 2.371 12 S HA -0.205 4.278 4.470 0.022 0.000 0.224 12 S C 2.416 177.027 174.600 0.019 0.000 1.029 12 S CA 3.028 61.238 58.200 0.017 0.000 0.978 12 S CB 0.379 63.589 63.200 0.017 0.000 0.833 12 S HN -0.031 8.182 8.310 0.008 0.103 0.466 13 I N -0.926 119.650 120.570 0.010 0.000 2.480 13 I HA -0.106 4.071 4.170 0.013 0.000 0.251 13 I C 1.351 177.467 176.117 -0.002 0.000 1.124 13 I CA 1.726 63.029 61.300 0.004 0.000 1.444 13 I CB -0.555 37.440 38.000 -0.008 0.000 1.098 13 I HN -0.349 7.788 8.210 0.005 0.076 0.428 14 E N 1.354 121.552 120.200 -0.004 0.000 2.058 14 E HA -0.504 3.834 4.350 -0.020 0.000 0.194 14 E C 1.675 178.284 176.600 0.016 0.000 0.997 14 E CA 3.846 60.242 56.400 -0.006 0.000 0.801 14 E CB -0.083 29.611 29.700 -0.010 0.000 0.746 14 E HN 0.672 8.906 8.360 -0.003 0.124 0.450 15 T N 0.938 115.508 114.554 0.026 0.000 2.737 15 T HA -0.349 4.029 4.350 0.048 0.000 0.269 15 T C 1.676 176.422 174.700 0.077 0.000 1.040 15 T CA 4.820 66.949 62.100 0.048 0.000 1.142 15 T CB -0.085 68.809 68.868 0.043 0.000 0.861 15 T HN -0.661 7.591 8.240 0.019 0.000 0.456 16 V N -0.818 119.136 119.914 0.067 0.000 2.515 16 V HA -0.374 3.824 4.120 0.129 0.000 0.250 16 V C 1.236 177.406 176.094 0.127 0.000 1.058 16 V CA 3.303 65.660 62.300 0.096 0.000 1.064 16 V CB -0.373 31.484 31.823 0.056 0.000 0.675 16 V HN -0.804 7.283 8.190 0.043 0.129 0.461 17 V N -0.212 119.741 119.914 0.065 0.000 2.283 17 V HA -0.433 3.656 4.120 -0.051 0.000 0.243 17 V C 1.569 177.816 176.094 0.256 0.000 1.039 17 V CA 4.494 66.836 62.300 0.069 0.000 1.016 17 V CB -0.374 31.439 31.823 -0.016 0.000 0.650 17 V HN -0.192 7.863 8.190 0.035 0.157 0.449 18 T N -1.569 113.083 114.554 0.163 0.000 2.720 18 T HA -0.445 4.001 4.350 0.160 0.000 0.268 18 T C 2.379 177.208 174.700 0.215 0.000 1.037 18 T CA 4.857 67.054 62.100 0.162 0.000 1.144 18 T CB -0.454 68.461 68.868 0.079 0.000 0.864 18 T HN -0.122 8.180 8.240 0.103 0.000 0.444 19 T N 4.939 119.629 114.554 0.227 0.000 2.674 19 T HA -0.394 4.043 4.350 0.145 0.000 0.265 19 T C 1.243 176.172 174.700 0.382 0.000 1.039 19 T CA 4.211 66.465 62.100 0.255 0.000 1.150 19 T CB -0.108 68.931 68.868 0.285 0.000 0.864 19 T HN -0.826 7.538 8.240 0.207 0.000 0.427 20 F N 2.995 123.112 119.950 0.277 0.000 2.063 20 F HA -0.517 4.212 4.527 0.336 0.000 0.298 20 F C 1.077 177.013 175.800 0.226 0.000 1.105 20 F CA 3.215 61.386 58.000 0.284 0.000 1.215 20 F CB -0.010 39.136 39.000 0.243 0.000 0.972 20 F HN -0.874 7.738 8.300 0.519 0.000 0.483 21 F N -0.793 119.355 119.950 0.330 0.000 2.216 21 F HA -0.395 4.152 4.527 0.034 0.000 0.300 21 F C 1.894 177.654 175.800 -0.067 0.000 1.085 21 F CA 3.876 61.948 58.000 0.120 0.000 1.326 21 F CB 0.228 39.334 39.000 0.178 0.000 1.027 21 F HN 0.755 9.390 8.300 0.749 0.114 0.497 22 T N 2.159 116.712 114.554 -0.002 0.000 2.759 22 T HA -0.489 3.766 4.350 -0.158 0.000 0.269 22 T C 1.658 176.058 174.700 -0.501 0.000 1.042 22 T CA 4.889 66.813 62.100 -0.293 0.000 1.140 22 T CB -0.284 68.296 68.868 -0.480 0.000 0.864 22 T HN -0.053 8.149 8.240 0.116 0.108 0.455 23 F N 0.002 119.860 119.950 -0.153 0.000 2.262 23 F HA 0.080 4.516 4.527 -0.152 0.000 0.292 23 F C 1.471 177.075 175.800 -0.327 0.000 1.081 23 F CA 1.892 59.767 58.000 -0.208 0.000 1.355 23 F CB -0.580 38.308 39.000 -0.187 0.000 1.069 23 F HN -0.781 7.302 8.300 -0.182 0.108 0.506 24 A N -1.217 121.393 122.820 -0.350 0.000 1.940 24 A HA -0.263 3.910 4.320 -0.438 -0.116 0.219 24 A C 2.286 179.587 177.584 -0.472 0.000 1.176 24 A CA 2.711 54.436 52.037 -0.520 0.000 0.631 24 A CB -0.570 17.959 19.000 -0.785 0.000 0.814 24 A HN 0.320 8.246 8.150 -0.373 0.000 0.446 25 R N -2.827 117.351 120.500 -0.537 0.000 2.236 25 R HA -0.184 3.893 4.340 -0.438 0.000 0.208 25 R C 0.585 176.752 176.300 -0.222 0.000 1.036 25 R CA 1.763 57.607 56.100 -0.426 0.000 1.001 25 R CB -0.957 29.088 30.300 -0.424 0.000 0.896 25 R HN -0.023 7.799 8.270 -0.550 0.118 0.464 26 Q N -0.436 119.255 119.800 -0.181 0.000 1.948 26 Q HA -0.202 4.081 4.340 -0.095 0.000 0.205 26 Q C 0.740 176.691 176.000 -0.081 0.000 0.992 26 Q CA 2.290 58.032 55.803 -0.101 0.000 0.849 26 Q CB 0.076 28.788 28.738 -0.043 0.000 0.918 26 Q HN -0.408 7.567 8.270 -0.207 0.171 0.421 27 E N -1.744 118.406 120.200 -0.083 0.000 3.262 27 E HA 0.126 4.446 4.350 -0.051 0.000 0.257 27 E C -0.141 176.412 176.600 -0.078 0.000 1.195 27 E CA -0.844 55.517 56.400 -0.066 0.000 1.160 27 E CB 1.303 30.971 29.700 -0.054 0.000 1.416 27 E HN -0.573 7.732 8.360 -0.093 0.000 0.630 28 G N -1.824 106.940 108.800 -0.059 0.000 2.391 28 G HA2 -0.307 3.625 3.960 -0.046 0.000 0.234 28 G HA3 -0.307 3.629 3.960 -0.040 0.000 0.234 28 G C -0.937 173.922 174.900 -0.068 0.000 1.284 28 G CA 0.016 45.084 45.100 -0.052 0.000 0.873 28 G HN 0.143 8.403 8.290 -0.049 0.000 0.549 29 R N 1.001 121.468 120.500 -0.055 0.000 2.288 29 R HA -0.237 4.088 4.340 -0.024 0.000 0.345 29 R C 0.108 176.335 176.300 -0.122 0.000 1.094 29 R CA 0.225 56.293 56.100 -0.053 0.000 0.897 29 R CB -0.477 29.804 30.300 -0.031 0.000 2.636 29 R HN -0.091 8.155 8.270 -0.040 0.000 0.491 30 K N 0.949 121.264 120.400 -0.141 0.000 2.555 30 K HA -0.151 4.188 4.320 -0.378 -0.246 0.193 30 K C -1.149 175.184 176.600 -0.446 0.000 1.032 30 K CA 1.380 57.473 56.287 -0.323 0.000 1.004 30 K CB -0.306 32.036 32.500 -0.263 0.000 0.804 30 K HN 0.332 8.536 8.250 -0.078 0.000 0.496 31 D N -3.194 117.116 120.400 -0.149 0.000 2.398 31 D HA 0.152 4.843 4.640 0.084 0.000 0.210 31 D C -1.425 174.852 176.300 -0.038 0.000 1.094 31 D CA 0.193 54.199 54.000 0.011 0.000 0.839 31 D CB 0.712 41.629 40.800 0.194 0.000 0.963 31 D HN -0.044 8.172 8.370 -0.082 0.106 0.506 32 S N -2.986 112.622 115.700 -0.152 0.000 2.556 32 S HA 0.312 4.677 4.470 -0.175 0.000 0.271 32 S C -1.308 173.118 174.600 -0.289 0.000 1.135 32 S CA -0.889 57.206 58.200 -0.175 0.000 0.858 32 S CB 3.421 66.596 63.200 -0.043 0.000 1.114 32 S HN -0.549 7.493 8.310 -0.185 0.156 0.468 33 L N 3.039 124.042 121.223 -0.367 0.000 2.334 33 L HA 0.217 4.388 4.340 -0.282 0.000 0.277 33 L C -0.241 176.516 176.870 -0.189 0.000 1.075 33 L CA -0.228 54.421 54.840 -0.318 0.000 0.804 33 L CB 1.217 43.028 42.059 -0.414 0.000 1.174 33 L HN 0.066 8.060 8.230 -0.394 0.000 0.438 34 S N 0.345 115.970 115.700 -0.126 0.000 2.666 34 S HA 0.227 4.646 4.470 -0.085 0.000 0.279 34 S C 1.364 175.938 174.600 -0.044 0.000 1.149 34 S CA -1.872 56.281 58.200 -0.079 0.000 1.020 34 S CB 1.721 64.887 63.200 -0.058 0.000 1.127 34 S HN -0.067 8.488 8.310 -0.123 -0.319 0.537 35 V N -0.571 119.325 119.914 -0.030 0.000 2.809 35 V HA -0.273 3.849 4.120 0.002 0.000 0.256 35 V C 0.740 176.872 176.094 0.064 0.000 1.080 35 V CA 2.701 65.006 62.300 0.008 0.000 1.102 35 V CB -0.786 31.028 31.823 -0.016 0.000 0.705 35 V HN 0.595 8.762 8.190 -0.039 0.000 0.475 36 N N -0.827 117.885 118.700 0.021 0.000 2.290 36 N HA -0.275 4.479 4.740 0.023 0.000 0.179 36 N C 0.942 176.451 175.510 -0.001 0.000 1.016 36 N CA 2.999 56.057 53.050 0.013 0.000 0.871 36 N CB -0.352 38.132 38.487 -0.004 0.000 0.987 36 N HN 0.117 8.455 8.380 -0.002 0.041 0.431 37 E N -1.059 119.131 120.200 -0.016 0.000 2.216 37 E HA -0.210 4.086 4.350 -0.089 0.000 0.192 37 E C 1.863 178.415 176.600 -0.081 0.000 0.988 37 E CA 3.177 59.534 56.400 -0.072 0.000 0.834 37 E CB -0.597 29.049 29.700 -0.090 0.000 0.772 37 E HN 0.338 8.688 8.360 -0.017 0.000 0.479 38 F N 1.890 121.752 119.950 -0.147 0.000 2.149 38 F HA -0.221 4.230 4.527 -0.125 0.000 0.294 38 F C 0.843 176.596 175.800 -0.077 0.000 1.095 38 F CA 3.195 61.130 58.000 -0.109 0.000 1.276 38 F CB 0.530 39.488 39.000 -0.070 0.000 1.023 38 F HN -0.376 7.989 8.300 0.150 0.026 0.480 39 K N -0.383 120.074 120.400 0.096 0.000 2.097 39 K HA -0.387 3.910 4.320 -0.038 0.000 0.206 39 K C 2.238 178.777 176.600 -0.101 0.000 1.049 39 K CA 3.054 59.339 56.287 -0.003 0.000 0.933 39 K CB -0.659 31.879 32.500 0.063 0.000 0.717 39 K HN -0.416 7.965 8.250 0.218 0.000 0.442 40 E N -1.009 119.130 120.200 -0.102 0.000 2.051 40 E HA -0.286 4.009 4.350 -0.091 0.000 0.192 40 E C 2.649 179.134 176.600 -0.193 0.000 0.991 40 E CA 3.027 59.350 56.400 -0.128 0.000 0.799 40 E CB -0.307 29.320 29.700 -0.121 0.000 0.748 40 E HN -0.094 8.112 8.360 -0.071 0.111 0.449 41 L N -0.459 120.597 121.223 -0.278 0.000 2.072 41 L HA -0.214 3.952 4.340 -0.290 0.000 0.205 41 L C 2.256 178.968 176.870 -0.263 0.000 1.079 41 L CA 2.941 57.597 54.840 -0.308 0.000 0.752 41 L CB -0.391 41.446 42.059 -0.369 0.000 0.906 41 L HN -0.483 7.577 8.230 -0.282 0.000 0.436 42 V N -0.959 118.748 119.914 -0.345 0.000 2.295 42 V HA -0.432 3.501 4.120 -0.311 0.000 0.246 42 V C 2.307 178.291 176.094 -0.184 0.000 1.049 42 V CA 4.504 66.604 62.300 -0.333 0.000 1.024 42 V CB -0.736 30.771 31.823 -0.527 0.000 0.648 42 V HN 0.504 8.449 8.190 -0.408 0.000 0.447 43 T N 0.347 114.811 114.554 -0.150 0.000 2.674 43 T HA -0.240 4.066 4.350 -0.073 0.000 0.265 43 T C 0.984 175.638 174.700 -0.077 0.000 1.039 43 T CA 3.797 65.844 62.100 -0.090 0.000 1.150 43 T CB 0.149 68.976 68.868 -0.068 0.000 0.864 43 T HN -0.141 7.889 8.240 -0.171 0.108 0.427 44 Q N -0.136 119.609 119.800 -0.091 0.000 2.107 44 Q HA -0.053 4.257 4.340 -0.050 0.000 0.195 44 Q C 1.369 177.328 176.000 -0.067 0.000 0.964 44 Q CA 2.372 58.133 55.803 -0.070 0.000 0.833 44 Q CB 0.699 29.393 28.738 -0.073 0.000 0.910 44 Q HN 0.049 8.130 8.270 -0.118 0.118 0.465 45 Q N -2.915 116.825 119.800 -0.099 0.000 2.302 45 Q HA 0.010 4.321 4.340 -0.048 0.000 0.202 45 Q C 2.116 178.087 176.000 -0.049 0.000 0.936 45 Q CA 1.411 57.168 55.803 -0.077 0.000 0.886 45 Q CB 0.653 29.318 28.738 -0.122 0.000 0.986 45 Q HN 0.011 8.076 8.270 -0.139 0.121 0.487 46 L N -2.003 119.175 121.223 -0.075 0.000 2.554 46 L HA 0.300 4.620 4.340 -0.033 0.000 0.225 46 L C -1.266 175.588 176.870 -0.026 0.000 1.104 46 L CA 0.254 55.058 54.840 -0.061 0.000 0.866 46 L CB -1.970 40.016 42.059 -0.122 0.000 1.047 46 L HN 0.388 8.556 8.230 -0.104 0.000 0.468 47 P HA -0.294 4.118 4.420 -0.013 0.000 0.217 47 P C 1.341 178.672 177.300 0.051 0.000 1.151 47 P CA 2.870 65.975 63.100 0.008 0.000 0.849 47 P CB -0.445 31.262 31.700 0.012 0.000 0.787 48 H N -2.443 116.606 119.070 -0.035 0.000 2.372 48 H HA -0.151 4.392 4.556 -0.023 0.000 0.301 48 H C 2.002 177.314 175.328 -0.027 0.000 1.065 48 H CA 2.538 58.570 56.048 -0.026 0.000 1.364 48 H CB 0.437 30.186 29.762 -0.021 0.000 1.406 48 H HN 0.010 8.361 8.280 0.147 0.017 0.521 49 L N -0.671 120.544 121.223 -0.013 0.000 1.995 49 L HA -0.084 4.180 4.340 -0.127 0.000 0.206 49 L C 0.123 176.945 176.870 -0.080 0.000 1.098 49 L CA 1.701 56.498 54.840 -0.070 0.000 0.762 49 L CB 0.638 42.683 42.059 -0.024 0.000 0.900 49 L HN -0.159 8.027 8.230 0.060 0.080 0.441 50 L N -1.790 119.395 121.223 -0.062 0.000 2.358 50 L HA 0.134 4.437 4.340 -0.061 0.000 0.274 50 L C -0.901 175.936 176.870 -0.054 0.000 1.136 50 L CA -1.121 53.682 54.840 -0.062 0.000 0.970 50 L CB -0.789 41.227 42.059 -0.071 0.000 1.314 50 L HN -0.308 7.888 8.230 -0.056 0.000 0.427 51 K N 3.444 123.813 120.400 -0.052 0.000 2.972 51 K HA -0.142 4.158 4.320 -0.034 0.000 0.257 51 K C -0.685 175.897 176.600 -0.030 0.000 1.118 51 K CA -0.218 56.045 56.287 -0.039 0.000 1.142 51 K CB -2.281 30.193 32.500 -0.043 0.000 1.252 51 K HN 0.195 8.409 8.250 -0.061 0.000 0.266 52 D N -0.805 119.577 120.400 -0.031 0.000 3.449 52 D HA -0.052 4.579 4.640 -0.015 0.000 0.262 52 D C -0.161 176.124 176.300 -0.025 0.000 1.343 52 D CA 0.588 54.576 54.000 -0.020 0.000 0.787 52 D CB 0.885 41.678 40.800 -0.011 0.000 1.412 52 D HN 0.027 8.279 8.370 -0.040 0.095 0.652 53 V N -1.738 118.157 119.914 -0.031 0.000 3.380 53 V HA -0.029 4.049 4.120 -0.069 0.000 0.268 53 V C 0.096 176.176 176.094 -0.023 0.000 1.168 53 V CA 2.019 64.293 62.300 -0.043 0.000 1.156 53 V CB 0.392 32.189 31.823 -0.043 0.000 0.785 53 V HN -0.106 8.069 8.190 -0.026 0.000 0.487 54 G N -0.483 108.313 108.800 -0.008 0.000 2.658 54 G HA2 -0.056 3.905 3.960 0.001 0.000 0.217 54 G HA3 -0.056 3.906 3.960 0.003 0.000 0.217 54 G C 0.428 175.340 174.900 0.020 0.000 1.319 54 G CA 0.749 45.851 45.100 0.004 0.000 0.885 54 G HN 0.119 8.343 8.290 -0.009 0.061 0.553 55 S N 2.246 117.961 115.700 0.025 0.000 3.864 55 S HA -0.055 4.440 4.470 0.041 0.000 0.202 55 S C 1.250 175.895 174.600 0.074 0.000 1.402 55 S CA -1.323 56.901 58.200 0.041 0.000 1.072 55 S CB -1.239 61.978 63.200 0.029 0.000 1.383 55 S HN -0.016 8.304 8.310 0.017 0.000 0.458 56 L N -1.029 120.258 121.223 0.107 0.000 2.197 56 L HA -0.296 4.176 4.340 0.220 0.000 0.215 56 L C 0.933 177.958 176.870 0.259 0.000 1.095 56 L CA 2.446 57.430 54.840 0.240 0.000 0.764 56 L CB -1.689 40.552 42.059 0.305 0.000 0.897 56 L HN 0.048 8.227 8.230 0.077 0.098 0.436 57 D N -0.162 120.316 120.400 0.131 0.000 2.154 57 D HA -0.440 4.223 4.640 0.038 0.000 0.190 57 D C 1.882 178.204 176.300 0.037 0.000 1.003 57 D CA 4.925 58.961 54.000 0.060 0.000 0.849 57 D CB -0.495 40.326 40.800 0.035 0.000 0.942 57 D HN 0.271 8.652 8.370 0.107 0.053 0.446 58 E N -1.707 118.522 120.200 0.048 0.000 2.070 58 E HA -0.436 3.921 4.350 0.012 0.000 0.197 58 E C 2.501 179.117 176.600 0.027 0.000 1.004 58 E CA 2.943 59.359 56.400 0.028 0.000 0.805 58 E CB -0.622 29.095 29.700 0.028 0.000 0.744 58 E HN -0.422 7.972 8.360 0.058 0.000 0.451 59 K N -0.412 120.033 120.400 0.076 0.000 2.062 59 K HA -0.211 4.139 4.320 0.051 0.000 0.205 59 K C 2.519 179.115 176.600 -0.008 0.000 1.051 59 K CA 2.661 59.006 56.287 0.097 0.000 0.941 59 K CB -0.246 32.403 32.500 0.247 0.000 0.719 59 K HN -0.704 7.615 8.250 0.115 0.000 0.440 60 M N 0.707 120.231 119.600 -0.126 0.000 2.073 60 M HA -0.511 3.468 4.480 -0.834 0.000 0.258 60 M C 1.381 177.551 176.300 -0.216 0.000 1.070 60 M CA 3.965 58.995 55.300 -0.449 0.000 1.103 60 M CB 0.044 32.388 32.600 -0.426 0.000 1.321 60 M HN 0.168 8.482 8.290 0.040 0.000 0.405 61 K N -2.649 117.687 120.400 -0.106 0.000 2.103 61 K HA -0.342 3.937 4.320 -0.069 0.000 0.207 61 K C 2.580 179.152 176.600 -0.046 0.000 1.048 61 K CA 3.051 59.300 56.287 -0.063 0.000 0.930 61 K CB -0.381 32.099 32.500 -0.033 0.000 0.716 61 K HN 0.520 8.616 8.250 -0.076 0.108 0.444 62 S N -0.899 114.778 115.700 -0.039 0.000 2.402 62 S HA -0.257 4.203 4.470 -0.016 0.000 0.229 62 S C 1.567 176.158 174.600 -0.015 0.000 1.021 62 S CA 3.549 61.735 58.200 -0.023 0.000 0.974 62 S CB -0.242 62.944 63.200 -0.023 0.000 0.800 62 S HN -0.581 7.599 8.310 -0.039 0.107 0.484 63 L N 0.359 121.565 121.223 -0.028 0.000 2.145 63 L HA -0.046 4.324 4.340 0.049 0.000 0.201 63 L C 1.786 178.662 176.870 0.010 0.000 1.075 63 L CA 1.961 56.810 54.840 0.014 0.000 0.773 63 L CB 0.274 42.351 42.059 0.030 0.000 0.936 63 L HN -0.506 7.563 8.230 -0.063 0.123 0.451 64 D N 0.182 120.550 120.400 -0.052 0.000 2.354 64 D HA -0.265 4.503 4.640 -0.035 -0.149 0.216 64 D C 2.275 178.568 176.300 -0.011 0.000 0.970 64 D CA 2.127 56.099 54.000 -0.047 0.000 0.905 64 D CB -0.021 40.723 40.800 -0.092 0.000 0.903 64 D HN 0.243 8.435 8.370 -0.104 0.116 0.508 65 V N -1.137 118.776 119.914 -0.001 0.000 2.409 65 V HA -0.432 3.776 4.120 -0.005 -0.091 0.261 65 V C 0.416 176.517 176.094 0.012 0.000 1.099 65 V CA 2.490 64.793 62.300 0.006 0.000 1.100 65 V CB -0.038 31.796 31.823 0.018 0.000 0.677 65 V HN 0.335 8.397 8.190 0.002 0.129 0.460 66 N N -0.513 118.200 118.700 0.021 0.000 2.501 66 N HA -0.056 4.697 4.740 0.020 0.000 0.195 66 N C -0.795 174.723 175.510 0.013 0.000 1.213 66 N CA 0.007 53.070 53.050 0.022 0.000 0.864 66 N CB -0.479 38.029 38.487 0.035 0.000 0.999 66 N HN 0.025 8.385 8.380 0.029 0.038 0.454 67 Q N -5.497 114.305 119.800 0.003 0.000 2.478 67 Q HA -0.412 4.181 4.340 -0.013 -0.261 0.286 67 Q C -1.559 174.440 176.000 -0.002 0.000 1.299 67 Q CA 1.354 57.155 55.803 -0.004 0.000 0.826 67 Q CB -2.301 26.436 28.738 -0.002 0.000 1.199 67 Q HN -0.080 7.990 8.270 -0.000 0.200 0.451 68 D N -1.530 118.870 120.400 -0.001 0.000 2.446 68 D HA 0.254 4.897 4.640 0.004 0.000 0.251 68 D C 0.179 176.470 176.300 -0.015 0.000 1.137 68 D CA -1.775 52.227 54.000 0.005 0.000 0.890 68 D CB 1.306 42.123 40.800 0.028 0.000 1.071 68 D HN -0.337 8.069 8.370 -0.002 -0.037 0.528 69 S N 3.825 119.509 115.700 -0.028 0.000 2.440 69 S HA -0.317 4.108 4.470 -0.076 0.000 0.240 69 S C 0.205 174.768 174.600 -0.062 0.000 1.014 69 S CA 2.028 60.195 58.200 -0.055 0.000 0.980 69 S CB 0.201 63.373 63.200 -0.047 0.000 0.775 69 S HN 0.251 8.549 8.310 -0.021 0.000 0.499 70 E N 1.253 121.433 120.200 -0.032 0.000 2.166 70 E HA -0.001 4.493 4.350 -0.065 -0.183 0.279 70 E C -0.188 176.408 176.600 -0.007 0.000 1.095 70 E CA -0.251 56.132 56.400 -0.029 0.000 0.888 70 E CB -0.535 29.169 29.700 0.006 0.000 1.041 70 E HN -0.624 7.679 8.360 -0.014 0.048 0.414 71 L N 7.345 128.533 121.223 -0.058 0.000 2.382 71 L HA 0.010 4.393 4.340 0.072 0.000 0.259 71 L C -0.251 176.687 176.870 0.112 0.000 1.291 71 L CA -1.046 53.790 54.840 -0.007 0.000 1.176 71 L CB -3.125 38.802 42.059 -0.220 0.000 1.373 71 L HN 0.250 8.407 8.230 -0.122 0.000 0.426 72 K N 0.817 121.321 120.400 0.173 0.000 2.761 72 K HA 0.231 4.639 4.320 0.147 0.000 0.286 72 K C -0.165 176.575 176.600 0.233 0.000 1.019 72 K CA -1.433 54.974 56.287 0.202 0.000 1.070 72 K CB 1.099 33.765 32.500 0.277 0.000 1.387 72 K HN -0.481 7.836 8.250 0.158 0.028 0.509 73 F N -0.482 119.580 119.950 0.186 0.000 2.327 73 F HA -0.172 4.412 4.527 0.095 0.000 0.340 73 F C 0.698 176.569 175.800 0.117 0.000 1.125 73 F CA 1.600 59.671 58.000 0.118 0.000 0.910 73 F CB -1.636 37.406 39.000 0.070 0.000 0.934 73 F HN 0.190 8.737 8.300 0.411 0.000 0.548 74 N N 1.569 120.421 118.700 0.253 0.000 2.681 74 N HA -0.404 4.563 4.740 0.378 0.000 0.250 74 N C -0.167 175.572 175.510 0.383 0.000 1.133 74 N CA 1.378 54.599 53.050 0.284 0.000 0.732 74 N CB -0.548 37.961 38.487 0.038 0.000 1.107 74 N HN 0.423 8.916 8.380 0.188 0.000 0.559 75 E N -1.943 118.459 120.200 0.336 0.000 2.060 75 E HA -0.164 4.358 4.350 0.287 0.000 0.189 75 E C 1.197 177.994 176.600 0.328 0.000 0.974 75 E CA 1.658 58.235 56.400 0.295 0.000 0.808 75 E CB 0.087 29.918 29.700 0.219 0.000 0.768 75 E HN -0.485 7.979 8.360 0.319 0.087 0.453 76 Y N 1.730 122.158 120.300 0.214 0.000 2.151 76 Y HA -0.361 4.281 4.550 0.153 0.000 0.284 76 Y C 1.039 177.072 175.900 0.222 0.000 1.166 76 Y CA 1.990 60.218 58.100 0.213 0.000 1.163 76 Y CB -0.318 38.319 38.460 0.295 0.000 0.974 76 Y HN -0.816 7.736 8.280 0.454 0.000 0.511 77 W N -1.858 119.472 121.300 0.050 0.000 2.274 77 W HA -0.557 4.024 4.660 -0.131 0.000 0.314 77 W C 1.175 177.635 176.519 -0.098 0.000 1.254 77 W CA 3.913 61.219 57.345 -0.066 0.000 1.265 77 W CB -0.473 28.988 29.460 0.002 0.000 1.141 77 W HN 0.104 8.474 8.180 0.495 0.107 0.505 78 R N -3.159 117.085 120.500 -0.427 0.000 2.094 78 R HA -0.521 3.105 4.340 -1.191 0.000 0.239 78 R C 2.577 178.606 176.300 -0.452 0.000 1.137 78 R CA 3.270 58.972 56.100 -0.663 0.000 0.943 78 R CB -0.866 29.229 30.300 -0.342 0.000 0.850 78 R HN -0.896 7.321 8.270 -0.057 0.019 0.433 79 L N -0.218 120.830 121.223 -0.292 0.000 2.046 79 L HA -0.271 3.976 4.340 -0.156 0.000 0.208 79 L C 1.764 178.447 176.870 -0.311 0.000 1.077 79 L CA 3.227 57.926 54.840 -0.235 0.000 0.747 79 L CB -0.161 41.826 42.059 -0.120 0.000 0.896 79 L HN -0.042 8.057 8.230 -0.219 0.000 0.432 80 I N -2.191 118.122 120.570 -0.429 0.000 2.335 80 I HA -0.456 3.562 4.170 -0.254 0.000 0.251 80 I C 1.822 177.847 176.117 -0.154 0.000 1.129 80 I CA 2.107 63.246 61.300 -0.269 0.000 1.402 80 I CB -1.457 36.453 38.000 -0.151 0.000 1.069 80 I HN -0.662 7.152 8.210 -0.524 0.082 0.424 81 G N -0.840 107.808 108.800 -0.254 0.000 2.396 81 G HA2 -0.241 3.677 3.960 -0.070 0.000 0.214 81 G HA3 -0.241 3.522 3.960 -0.327 0.000 0.214 81 G C 1.333 176.134 174.900 -0.165 0.000 1.166 81 G CA 1.839 46.819 45.100 -0.201 0.000 0.793 81 G HN 0.526 8.451 8.290 -0.414 0.117 0.533 82 E N 2.312 122.392 120.200 -0.201 0.000 2.160 82 E HA -0.293 3.983 4.350 -0.123 0.000 0.195 82 E C 2.496 179.038 176.600 -0.096 0.000 0.991 82 E CA 2.147 58.465 56.400 -0.137 0.000 0.810 82 E CB -0.716 28.907 29.700 -0.128 0.000 0.742 82 E HN -0.092 8.039 8.360 -0.272 0.067 0.466 83 L N -0.149 121.014 121.223 -0.100 0.000 1.976 83 L HA -0.328 3.976 4.340 -0.060 0.000 0.209 83 L C 1.777 178.622 176.870 -0.042 0.000 1.071 83 L CA 3.438 58.239 54.840 -0.065 0.000 0.746 83 L CB -0.774 41.248 42.059 -0.062 0.000 0.890 83 L HN 0.483 8.405 8.230 -0.134 0.228 0.432 84 A N -3.111 119.689 122.820 -0.033 0.000 2.019 84 A HA -0.307 4.011 4.320 -0.003 0.000 0.219 84 A C 1.990 179.564 177.584 -0.018 0.000 1.164 84 A CA 2.953 54.983 52.037 -0.012 0.000 0.644 84 A CB -0.851 18.153 19.000 0.006 0.000 0.805 84 A HN -0.423 7.701 8.150 -0.043 0.000 0.449 85 K N -1.786 118.594 120.400 -0.033 0.000 2.044 85 K HA -0.210 4.096 4.320 -0.023 0.000 0.204 85 K C 1.910 178.488 176.600 -0.036 0.000 1.049 85 K CA 2.834 59.101 56.287 -0.033 0.000 0.945 85 K CB 0.143 32.615 32.500 -0.046 0.000 0.724 85 K HN -0.504 7.691 8.250 -0.047 0.027 0.440 86 E N -0.203 119.970 120.200 -0.046 0.000 2.058 86 E HA -0.366 3.954 4.350 -0.049 0.000 0.194 86 E C 2.637 179.207 176.600 -0.050 0.000 0.997 86 E CA 2.982 59.352 56.400 -0.050 0.000 0.801 86 E CB -0.335 29.331 29.700 -0.057 0.000 0.746 86 E HN -0.018 8.198 8.360 -0.052 0.113 0.450 87 I N -2.814 117.732 120.570 -0.041 0.000 2.315 87 I HA -0.374 3.764 4.170 -0.053 0.000 0.251 87 I C 0.968 177.067 176.117 -0.029 0.000 1.125 87 I CA 1.935 63.215 61.300 -0.035 0.000 1.392 87 I CB -0.027 37.967 38.000 -0.011 0.000 1.065 87 I HN -0.259 7.929 8.210 -0.036 0.000 0.424 88 R N -1.742 118.743 120.500 -0.024 0.000 2.048 88 R HA -0.112 4.220 4.340 -0.014 0.000 0.221 88 R C 0.606 176.892 176.300 -0.023 0.000 1.174 88 R CA 1.847 57.936 56.100 -0.018 0.000 0.971 88 R CB 1.005 31.299 30.300 -0.011 0.000 0.863 88 R HN -0.358 7.748 8.270 -0.025 0.149 0.439 89 K N -3.186 117.198 120.400 -0.027 0.000 2.811 89 K HA 0.199 4.505 4.320 -0.024 0.000 0.217 89 K C 0.641 177.220 176.600 -0.034 0.000 1.115 89 K CA -0.388 55.883 56.287 -0.027 0.000 1.179 89 K CB -0.508 31.978 32.500 -0.023 0.000 0.994 89 K HN 0.098 8.332 8.250 -0.028 0.000 0.464 90 K N 1.836 122.210 120.400 -0.044 0.000 1.980 90 K HA -0.370 4.112 4.320 -0.054 -0.194 0.223 90 K C 0.304 176.877 176.600 -0.046 0.000 1.052 90 K CA 3.105 59.359 56.287 -0.054 0.000 0.974 90 K CB 0.009 32.462 32.500 -0.077 0.000 0.734 90 K HN -0.340 7.800 8.250 -0.044 0.083 0.447 91 K N -6.629 113.745 120.400 -0.043 0.000 2.644 91 K HA 0.235 4.538 4.320 -0.029 0.000 0.198 91 K C -1.016 175.568 176.600 -0.027 0.000 1.113 91 K CA -0.653 55.615 56.287 -0.033 0.000 1.073 91 K CB -0.037 32.443 32.500 -0.032 0.000 0.811 91 K HN -0.032 8.188 8.250 -0.049 0.000 0.508 92 D N -0.766 119.617 120.400 -0.028 0.000 2.400 92 D HA -0.181 4.447 4.640 -0.020 0.000 0.242 92 D C 0.434 176.725 176.300 -0.015 0.000 1.077 92 D CA 1.431 55.418 54.000 -0.021 0.000 0.943 92 D CB -0.368 40.420 40.800 -0.020 0.000 0.882 92 D HN 0.196 8.469 8.370 -0.032 0.077 0.529 93 L N -8.206 113.008 121.223 -0.015 0.000 2.715 93 L HA 0.087 4.421 4.340 -0.010 0.000 0.238 93 L C -0.296 176.568 176.870 -0.010 0.000 1.212 93 L CA 0.958 55.791 54.840 -0.012 0.000 1.017 93 L CB -1.256 40.796 42.059 -0.012 0.000 1.269 93 L HN -0.380 7.716 8.230 -0.018 0.124 0.452 94 K N -4.376 116.018 120.400 -0.010 0.000 2.963 94 K HA 0.046 4.362 4.320 -0.007 0.000 0.194 94 K C -0.611 175.985 176.600 -0.007 0.000 2.210 94 K CA -0.255 56.028 56.287 -0.008 0.000 1.462 94 K CB 1.529 34.024 32.500 -0.009 0.000 2.492 94 K HN -0.292 7.788 8.250 -0.012 0.162 0.563 95 I N -0.715 119.849 120.570 -0.010 0.000 2.660 95 I HA -0.022 4.143 4.170 -0.007 0.000 0.290 95 I C -2.323 173.786 176.117 -0.014 0.000 1.735 95 I CA 0.853 62.147 61.300 -0.009 0.000 1.042 95 I CB 1.770 39.768 38.000 -0.005 0.000 1.565 95 I HN -0.532 7.671 8.210 -0.013 0.000 0.479 96 R N 4.041 124.532 120.500 -0.015 0.000 2.709 96 R HA 0.154 4.479 4.340 -0.025 0.000 0.200 96 R C -0.490 175.801 176.300 -0.015 0.000 0.974 96 R CA 0.016 56.100 56.100 -0.026 0.000 1.416 96 R CB 2.747 33.020 30.300 -0.045 0.000 1.709 96 R HN 0.345 8.690 8.270 -0.010 -0.081 0.546 97 K N 1.553 121.951 120.400 -0.003 0.000 2.156 97 K HA 0.216 4.552 4.320 0.027 0.000 0.271 97 K C -0.523 176.089 176.600 0.020 0.000 0.995 97 K CA -0.130 56.166 56.287 0.015 0.000 0.890 97 K CB 0.598 33.106 32.500 0.013 0.000 1.073 97 K HN -0.343 8.036 8.250 -0.005 -0.131 0.454 98 K N 0.000 120.419 120.400 0.031 0.000 2.780 98 K HA 0.000 4.331 4.320 0.018 0.000 0.191 98 K CA 0.000 56.302 56.287 0.024 0.000 0.838 98 K CB 0.000 32.513 32.500 0.021 0.000 1.064 98 K HN 0.000 8.277 8.250 0.045 0.000 0.543