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 2k1e_1_D DATA FIRST_RESID 1 DATA SEQUENCE SADHEREAQK AEEELQKVLE EASKKAVEAE RGAPGAALIS YPDAIWWSVE DATA SEQUENCE TATTVGYGDR YPVTEEGRKV AEQVMKAGIE VFALVTAALA TDFVRREEER DATA SEQUENCE RGH 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 S HA 0.000 4.445 4.470 -0.041 0.000 0.327 1 S C 0.000 174.545 174.600 -0.092 0.000 1.055 1 S CA 0.000 58.167 58.200 -0.055 0.000 1.107 1 S CB 0.000 63.177 63.200 -0.038 0.000 0.593 2 A N 1.260 123.988 122.820 -0.154 0.000 1.614 2 A HA -0.249 3.828 4.320 -0.405 0.000 0.247 2 A C -0.667 176.695 177.584 -0.370 0.000 1.191 2 A CA -0.121 51.714 52.037 -0.337 0.000 0.602 2 A CB 0.260 19.086 19.000 -0.289 0.000 1.425 2 A HN -0.183 7.890 8.150 -0.128 0.000 0.217 3 D N 2.365 122.537 120.400 -0.380 0.000 2.218 3 D HA -0.298 4.261 4.640 -0.135 0.000 0.204 3 D C 1.254 177.455 176.300 -0.164 0.000 0.976 3 D CA 2.371 56.246 54.000 -0.208 0.000 0.853 3 D CB 0.165 40.892 40.800 -0.121 0.000 0.939 3 D HN 0.584 8.733 8.370 -0.368 0.000 0.481 4 H N -3.912 115.156 119.070 -0.002 0.000 2.495 4 H HA -0.095 4.463 4.556 0.003 0.000 0.287 4 H C 2.040 177.373 175.328 0.008 0.000 1.033 4 H CA 1.847 57.896 56.048 0.002 0.000 1.307 4 H CB -1.187 28.575 29.762 -0.000 0.000 1.401 4 H HN 0.220 7.816 8.280 -1.078 0.037 0.555 5 E N 0.780 121.007 120.200 0.045 0.000 2.170 5 E HA -0.110 4.302 4.350 0.103 0.000 0.191 5 E C 2.246 178.862 176.600 0.026 0.000 0.981 5 E CA 2.424 58.860 56.400 0.061 0.000 0.830 5 E CB -0.602 29.123 29.700 0.042 0.000 0.775 5 E HN -0.240 7.920 8.360 -0.123 0.127 0.470 6 R N 0.067 120.562 120.500 -0.009 0.000 2.075 6 R HA -0.251 4.089 4.340 -0.001 0.000 0.232 6 R C 2.464 178.770 176.300 0.009 0.000 1.126 6 R CA 3.711 59.807 56.100 -0.006 0.000 0.963 6 R CB 0.073 30.358 30.300 -0.025 0.000 0.858 6 R HN -0.579 7.568 8.270 -0.046 0.095 0.435 7 E N -0.527 119.684 120.200 0.018 0.000 2.107 7 E HA -0.258 4.101 4.350 0.015 0.000 0.191 7 E C 2.021 178.641 176.600 0.034 0.000 0.982 7 E CA 2.661 59.076 56.400 0.025 0.000 0.809 7 E CB -0.036 29.684 29.700 0.033 0.000 0.756 7 E HN -0.285 8.085 8.360 0.016 0.000 0.459 8 A N -0.319 122.533 122.820 0.053 0.000 1.877 8 A HA -0.340 4.015 4.320 0.059 0.000 0.216 8 A C 1.676 179.293 177.584 0.054 0.000 1.186 8 A CA 3.166 55.241 52.037 0.062 0.000 0.620 8 A CB -0.605 18.445 19.000 0.083 0.000 0.822 8 A HN -0.323 7.866 8.150 0.066 0.000 0.443 9 Q N -1.518 118.310 119.800 0.046 0.000 2.119 9 Q HA -0.328 4.045 4.340 0.054 0.000 0.201 9 Q C 2.118 178.133 176.000 0.025 0.000 0.972 9 Q CA 2.672 58.499 55.803 0.040 0.000 0.847 9 Q CB 0.053 28.809 28.738 0.031 0.000 0.903 9 Q HN -0.018 8.168 8.270 0.043 0.110 0.433 10 K N -0.705 119.704 120.400 0.016 0.000 2.147 10 K HA -0.242 4.081 4.320 0.004 0.000 0.205 10 K C 1.889 178.485 176.600 -0.006 0.000 1.049 10 K CA 2.574 58.864 56.287 0.005 0.000 0.936 10 K CB -0.224 32.278 32.500 0.003 0.000 0.722 10 K HN -0.275 7.986 8.250 0.018 0.000 0.446 11 A N -1.261 121.554 122.820 -0.008 0.000 1.902 11 A HA -0.284 4.011 4.320 -0.042 0.000 0.217 11 A C 1.806 179.347 177.584 -0.071 0.000 1.181 11 A CA 3.201 55.215 52.037 -0.039 0.000 0.623 11 A CB -0.708 18.271 19.000 -0.035 0.000 0.818 11 A HN -0.518 7.513 8.150 0.006 0.123 0.443 12 E N -2.599 117.578 120.200 -0.039 0.000 2.204 12 E HA -0.361 3.910 4.350 -0.132 0.000 0.195 12 E C 2.157 178.738 176.600 -0.032 0.000 0.990 12 E CA 3.092 59.467 56.400 -0.041 0.000 0.821 12 E CB -0.461 29.273 29.700 0.056 0.000 0.750 12 E HN -0.260 8.018 8.360 0.001 0.083 0.477 13 E N -1.765 118.426 120.200 -0.016 0.000 2.204 13 E HA -0.263 4.088 4.350 0.002 0.000 0.194 13 E C 1.930 178.519 176.600 -0.018 0.000 0.989 13 E CA 2.469 58.865 56.400 -0.007 0.000 0.824 13 E CB -0.185 29.515 29.700 0.000 0.000 0.756 13 E HN -0.439 7.785 8.360 -0.010 0.130 0.477 14 E N -0.752 119.427 120.200 -0.035 0.000 2.299 14 E HA -0.191 4.145 4.350 -0.022 0.000 0.193 14 E C 1.685 178.253 176.600 -0.054 0.000 0.998 14 E CA 2.024 58.401 56.400 -0.038 0.000 0.851 14 E CB -0.145 29.532 29.700 -0.038 0.000 0.795 14 E HN -0.679 7.530 8.360 -0.044 0.125 0.492 15 L N 0.368 121.538 121.223 -0.089 0.000 2.046 15 L HA -0.372 3.897 4.340 -0.119 0.000 0.208 15 L C 1.663 178.503 176.870 -0.050 0.000 1.077 15 L CA 3.202 57.975 54.840 -0.113 0.000 0.747 15 L CB -0.248 41.689 42.059 -0.204 0.000 0.896 15 L HN -0.695 7.366 8.230 -0.100 0.109 0.432 16 Q N -2.593 117.194 119.800 -0.022 0.000 2.135 16 Q HA -0.411 3.940 4.340 0.020 0.000 0.204 16 Q C 2.423 178.434 176.000 0.017 0.000 0.981 16 Q CA 3.544 59.353 55.803 0.010 0.000 0.856 16 Q CB -0.526 28.224 28.738 0.020 0.000 0.902 16 Q HN -0.500 7.753 8.270 -0.028 0.000 0.425 17 K N -0.196 120.208 120.400 0.006 0.000 2.057 17 K HA -0.236 4.097 4.320 0.021 0.000 0.206 17 K C 2.141 178.751 176.600 0.017 0.000 1.050 17 K CA 2.890 59.184 56.287 0.013 0.000 0.935 17 K CB -0.344 32.158 32.500 0.004 0.000 0.715 17 K HN -0.786 7.333 8.250 -0.006 0.127 0.439 18 V N -0.200 119.717 119.914 0.004 0.000 2.407 18 V HA -0.509 3.620 4.120 0.016 0.000 0.248 18 V C 1.714 177.826 176.094 0.029 0.000 1.055 18 V CA 4.114 66.420 62.300 0.009 0.000 1.049 18 V CB -0.093 31.722 31.823 -0.013 0.000 0.662 18 V HN -0.446 7.660 8.190 -0.011 0.078 0.455 19 L N -0.495 120.746 121.223 0.031 0.000 2.042 19 L HA -0.345 4.030 4.340 0.059 0.000 0.210 19 L C 2.898 179.817 176.870 0.081 0.000 1.076 19 L CA 3.257 58.132 54.840 0.058 0.000 0.749 19 L CB -0.722 41.375 42.059 0.063 0.000 0.893 19 L HN -0.104 8.135 8.230 0.015 0.000 0.432 20 E N -0.731 119.511 120.200 0.069 0.000 2.072 20 E HA -0.254 4.147 4.350 0.084 0.000 0.191 20 E C 2.934 179.581 176.600 0.080 0.000 0.985 20 E CA 2.939 59.383 56.400 0.074 0.000 0.801 20 E CB -0.163 29.572 29.700 0.059 0.000 0.750 20 E HN -0.586 7.807 8.360 0.055 0.000 0.452 21 E N -0.844 119.394 120.200 0.065 0.000 2.051 21 E HA -0.257 4.129 4.350 0.061 0.000 0.192 21 E C 2.476 179.122 176.600 0.077 0.000 0.991 21 E CA 2.713 59.150 56.400 0.061 0.000 0.799 21 E CB -0.268 29.459 29.700 0.044 0.000 0.748 21 E HN -0.402 7.990 8.360 0.053 0.000 0.449 22 A N -0.940 121.931 122.820 0.085 0.000 2.014 22 A HA -0.251 4.128 4.320 0.099 0.000 0.218 22 A C 1.732 179.407 177.584 0.151 0.000 1.163 22 A CA 3.193 55.296 52.037 0.110 0.000 0.652 22 A CB -0.420 18.646 19.000 0.110 0.000 0.808 22 A HN 0.748 8.827 8.150 0.074 0.115 0.449 23 S N -1.635 114.158 115.700 0.156 0.000 2.406 23 S HA -0.249 4.364 4.470 0.238 0.000 0.228 23 S C 1.820 176.523 174.600 0.171 0.000 1.020 23 S CA 3.117 61.430 58.200 0.187 0.000 0.965 23 S CB -0.544 62.760 63.200 0.174 0.000 0.798 23 S HN -0.086 8.195 8.310 0.132 0.109 0.488 24 K N 2.691 123.182 120.400 0.152 0.000 2.026 24 K HA -0.261 4.171 4.320 0.186 0.000 0.208 24 K C 2.092 178.743 176.600 0.085 0.000 1.048 24 K CA 2.747 59.114 56.287 0.134 0.000 0.929 24 K CB -0.203 32.357 32.500 0.100 0.000 0.713 24 K HN -0.745 7.585 8.250 0.134 0.000 0.439 25 K N -1.650 118.798 120.400 0.081 0.000 2.002 25 K HA -0.318 4.026 4.320 0.039 0.000 0.209 25 K C 2.428 179.063 176.600 0.058 0.000 1.048 25 K CA 3.262 59.586 56.287 0.061 0.000 0.930 25 K CB -0.163 32.378 32.500 0.067 0.000 0.714 25 K HN -0.570 7.667 8.250 0.091 0.068 0.438 26 A N 0.148 123.023 122.820 0.091 0.000 1.892 26 A HA -0.211 4.134 4.320 0.042 0.000 0.218 26 A C 2.217 179.781 177.584 -0.033 0.000 1.188 26 A CA 3.084 55.151 52.037 0.051 0.000 0.631 26 A CB -0.507 18.575 19.000 0.137 0.000 0.822 26 A HN 0.493 8.607 8.150 0.133 0.116 0.447 27 V N -1.698 118.220 119.914 0.006 0.000 2.453 27 V HA -0.266 3.972 4.120 -0.076 -0.163 0.247 27 V C 1.446 177.520 176.094 -0.032 0.000 1.048 27 V CA 3.549 65.838 62.300 -0.018 0.000 1.049 27 V CB 0.378 32.236 31.823 0.058 0.000 0.672 27 V HN -0.534 7.695 8.190 0.064 0.000 0.457 28 E N -1.003 119.186 120.200 -0.018 0.000 2.299 28 E HA -0.206 4.118 4.350 -0.044 0.000 0.193 28 E C 0.577 177.162 176.600 -0.026 0.000 0.998 28 E CA 1.921 58.302 56.400 -0.031 0.000 0.851 28 E CB 0.030 29.712 29.700 -0.030 0.000 0.795 28 E HN -0.652 7.625 8.360 0.004 0.086 0.492 29 A N -1.411 121.397 122.820 -0.020 0.000 1.854 29 A HA -0.154 4.161 4.320 -0.008 0.000 0.214 29 A C 2.160 179.724 177.584 -0.034 0.000 1.192 29 A CA 2.669 54.697 52.037 -0.016 0.000 0.611 29 A CB -0.067 18.934 19.000 0.001 0.000 0.832 29 A HN 0.086 8.017 8.150 -0.012 0.212 0.442 30 E N -0.101 120.059 120.200 -0.066 0.000 2.110 30 E HA -0.244 4.060 4.350 -0.076 0.000 0.193 30 E C 0.640 177.201 176.600 -0.065 0.000 0.988 30 E CA 1.958 58.305 56.400 -0.089 0.000 0.804 30 E CB 0.505 30.108 29.700 -0.161 0.000 0.745 30 E HN -0.106 8.207 8.360 -0.079 0.000 0.458 31 R N -0.492 119.974 120.500 -0.057 0.000 2.357 31 R HA -0.322 3.989 4.340 -0.050 0.000 0.330 31 R C 0.021 176.301 176.300 -0.033 0.000 1.102 31 R CA 1.460 57.532 56.100 -0.047 0.000 0.974 31 R CB -1.185 29.087 30.300 -0.047 0.000 1.002 31 R HN -0.705 7.517 8.270 -0.058 0.014 0.463 32 G N 3.226 112.010 108.800 -0.028 0.000 2.705 32 G HA2 -0.216 3.733 3.960 -0.017 0.000 0.193 32 G HA3 -0.216 3.734 3.960 -0.017 0.000 0.193 32 G C -1.099 173.794 174.900 -0.013 0.000 1.015 32 G CA -0.473 44.616 45.100 -0.018 0.000 0.743 32 G HN -0.442 7.830 8.290 -0.030 0.000 0.476 33 A N 3.467 126.279 122.820 -0.014 0.000 2.371 33 A HA 0.345 4.831 4.320 0.001 -0.166 0.257 33 A C -2.355 175.230 177.584 0.002 0.000 1.089 33 A CA -2.214 49.821 52.037 -0.004 0.000 0.794 33 A CB -0.121 18.877 19.000 -0.004 0.000 1.029 33 A HN -0.135 7.835 8.150 -0.024 0.167 0.488 34 P HA 0.000 4.427 4.420 0.011 0.000 0.281 34 P C -0.058 177.263 177.300 0.035 0.000 1.252 34 P CA 0.408 63.519 63.100 0.018 0.000 0.778 34 P CB 0.181 31.892 31.700 0.018 0.000 0.895 35 G N 2.086 110.909 108.800 0.038 0.000 2.160 35 G HA2 -0.365 3.632 3.960 0.062 0.000 0.244 35 G HA3 -0.365 3.652 3.960 0.095 0.000 0.244 35 G C -0.678 174.272 174.900 0.083 0.000 1.022 35 G CA -0.069 45.075 45.100 0.073 0.000 0.741 35 G HN 0.269 8.574 8.290 0.025 0.000 0.508 36 A N -1.250 121.576 122.820 0.010 0.000 2.540 36 A HA -0.163 4.219 4.320 -0.067 -0.102 0.239 36 A C -1.608 175.898 177.584 -0.129 0.000 1.061 36 A CA 0.992 52.993 52.037 -0.060 0.000 0.758 36 A CB -0.027 18.932 19.000 -0.068 0.000 0.991 36 A HN -0.547 7.575 8.150 0.005 0.030 0.502 37 A N 5.248 127.891 122.820 -0.296 0.000 1.988 37 A HA 0.123 4.277 4.320 -0.277 0.000 0.198 37 A C 0.102 177.472 177.584 -0.356 0.000 1.507 37 A CA 0.598 52.383 52.037 -0.421 0.000 0.901 37 A CB 2.430 20.846 19.000 -0.974 0.000 1.007 37 A HN 0.954 9.380 8.150 -0.338 -0.478 0.502 38 L N 1.853 122.828 121.223 -0.412 0.000 2.423 38 L HA 0.179 4.308 4.340 -0.352 0.000 0.249 38 L C -0.933 175.799 176.870 -0.229 0.000 1.276 38 L CA -0.568 54.040 54.840 -0.387 0.000 1.199 38 L CB -1.229 40.459 42.059 -0.618 0.000 1.407 38 L HN 0.010 8.390 8.230 -0.454 -0.422 0.410 39 I N -4.265 116.212 120.570 -0.156 0.000 3.860 39 I HA 0.196 4.311 4.170 -0.091 0.000 0.319 39 I C -0.618 175.470 176.117 -0.048 0.000 1.279 39 I CA -0.421 60.823 61.300 -0.093 0.000 1.220 39 I CB 0.388 38.342 38.000 -0.076 0.000 1.027 39 I HN -0.642 7.419 8.210 -0.161 0.051 0.428 40 S N -0.248 115.425 115.700 -0.046 0.000 2.541 40 S HA -0.046 4.435 4.470 0.018 0.000 0.283 40 S C -0.775 173.856 174.600 0.051 0.000 1.196 40 S CA -1.016 57.183 58.200 -0.003 0.000 1.062 40 S CB 1.968 65.151 63.200 -0.028 0.000 1.009 40 S HN -0.814 7.405 8.310 -0.082 0.042 0.502 41 Y N 4.034 124.299 120.300 -0.059 0.000 2.190 41 Y HA 0.108 4.634 4.550 -0.040 0.000 0.290 41 Y C -0.093 175.771 175.900 -0.060 0.000 1.115 41 Y CA 1.710 59.780 58.100 -0.050 0.000 1.107 41 Y CB -1.368 37.065 38.460 -0.046 0.000 1.033 41 Y HN 0.452 8.822 8.280 0.150 0.000 0.502 42 P HA 0.071 4.025 4.420 -0.775 0.000 0.241 42 P C -0.917 176.142 177.300 -0.403 0.000 1.191 42 P CA 1.681 64.454 63.100 -0.545 0.000 0.771 42 P CB -0.662 30.787 31.700 -0.419 0.000 0.929 43 D N -2.272 117.984 120.400 -0.241 0.000 2.346 43 D HA 0.026 4.482 4.640 -0.307 0.000 0.206 43 D C 0.870 177.175 176.300 0.008 0.000 1.001 43 D CA 0.428 54.333 54.000 -0.158 0.000 0.871 43 D CB -0.996 39.771 40.800 -0.054 0.000 0.943 43 D HN 0.111 8.321 8.370 -0.172 0.057 0.518 44 A N 0.453 123.280 122.820 0.012 0.000 1.972 44 A HA -0.243 4.177 4.320 0.166 0.000 0.219 44 A C 1.234 178.962 177.584 0.239 0.000 1.169 44 A CA 3.027 55.145 52.037 0.136 0.000 0.635 44 A CB -0.408 18.667 19.000 0.125 0.000 0.810 44 A HN -0.165 7.770 8.150 -0.065 0.176 0.446 45 I N -1.820 118.840 120.570 0.149 0.000 2.315 45 I HA -0.384 3.917 4.170 0.219 0.000 0.248 45 I C 0.676 177.047 176.117 0.422 0.000 1.117 45 I CA 2.869 64.304 61.300 0.225 0.000 1.404 45 I CB 0.228 38.302 38.000 0.123 0.000 1.071 45 I HN -0.164 8.031 8.210 0.010 0.021 0.419 46 W N -1.545 119.797 121.300 0.070 0.000 2.418 46 W HA -0.396 4.279 4.660 0.026 0.000 0.292 46 W C 1.975 178.552 176.519 0.097 0.000 1.213 46 W CA 1.379 58.758 57.345 0.058 0.000 1.283 46 W CB 0.479 29.962 29.460 0.039 0.000 1.119 46 W HN -0.433 7.842 8.180 0.388 0.138 0.542 47 W N -0.218 121.215 121.300 0.221 0.000 2.381 47 W HA -0.373 4.352 4.660 0.110 0.000 0.301 47 W C 1.484 178.067 176.519 0.105 0.000 1.205 47 W CA 3.689 61.109 57.345 0.125 0.000 1.285 47 W CB -0.020 29.490 29.460 0.084 0.000 1.133 47 W HN -0.372 8.132 8.180 0.539 0.000 0.521 48 S N 0.072 115.900 115.700 0.214 0.000 2.368 48 S HA -0.410 3.969 4.470 -0.152 0.000 0.225 48 S C 2.137 176.688 174.600 -0.082 0.000 1.030 48 S CA 3.597 61.816 58.200 0.032 0.000 0.999 48 S CB -0.397 62.916 63.200 0.188 0.000 0.844 48 S HN -0.254 8.240 8.310 0.422 0.069 0.459 49 V N 0.946 120.861 119.914 0.002 0.000 2.252 49 V HA -0.492 3.621 4.120 -0.012 0.000 0.249 49 V C 1.604 177.637 176.094 -0.101 0.000 1.056 49 V CA 4.209 66.488 62.300 -0.036 0.000 1.022 49 V CB -0.307 31.481 31.823 -0.058 0.000 0.641 49 V HN 0.053 8.308 8.190 0.110 0.000 0.445 50 E N -3.831 116.275 120.200 -0.156 0.000 2.358 50 E HA -0.094 4.203 4.350 -0.089 0.000 0.195 50 E C 2.195 178.665 176.600 -0.216 0.000 1.010 50 E CA 2.126 58.437 56.400 -0.148 0.000 0.856 50 E CB -0.631 29.007 29.700 -0.104 0.000 0.795 50 E HN -0.689 7.580 8.360 -0.151 0.000 0.504 51 T N 2.830 117.154 114.554 -0.384 0.000 2.896 51 T HA -0.213 3.911 4.350 -0.377 0.000 0.263 51 T C 2.180 176.766 174.700 -0.191 0.000 1.050 51 T CA 3.811 65.657 62.100 -0.423 0.000 1.140 51 T CB -0.199 68.200 68.868 -0.780 0.000 0.877 51 T HN -0.483 7.346 8.240 -0.433 0.151 0.457 52 A N 0.924 123.671 122.820 -0.120 0.000 2.015 52 A HA -0.042 4.405 4.320 -0.040 -0.151 0.219 52 A C 0.597 178.233 177.584 0.086 0.000 1.163 52 A CA 2.408 54.430 52.037 -0.025 0.000 0.646 52 A CB -0.264 18.728 19.000 -0.013 0.000 0.806 52 A HN -0.277 7.699 8.150 -0.142 0.089 0.448 53 T N -6.154 108.439 114.554 0.066 0.000 3.219 53 T HA -0.078 4.412 4.350 0.232 0.000 0.249 53 T C -0.247 174.471 174.700 0.030 0.000 1.099 53 T CA -0.307 61.850 62.100 0.095 0.000 0.988 53 T CB -0.146 68.737 68.868 0.025 0.000 0.999 53 T HN -0.650 7.488 8.240 -0.005 0.099 0.550 54 T N -0.287 114.270 114.554 0.005 0.000 3.882 54 T HA -0.397 4.014 4.350 -0.031 -0.080 0.366 54 T C -0.621 174.062 174.700 -0.028 0.000 0.760 54 T CA 1.557 63.651 62.100 -0.010 0.000 1.931 54 T CB -1.716 67.164 68.868 0.020 0.000 1.807 54 T HN -0.227 7.802 8.240 -0.008 0.206 0.790 55 V N -1.578 118.311 119.914 -0.041 0.000 3.161 55 V HA 0.290 4.377 4.120 -0.054 0.000 0.221 55 V C 1.369 177.450 176.094 -0.023 0.000 1.296 55 V CA -0.022 62.252 62.300 -0.043 0.000 1.306 55 V CB 0.810 32.606 31.823 -0.044 0.000 1.171 55 V HN -0.645 7.511 8.190 -0.057 0.000 0.513 56 G N -0.673 108.117 108.800 -0.016 0.000 2.498 56 G HA2 -0.438 3.479 3.960 -0.071 0.000 0.229 56 G HA3 -0.438 3.556 3.960 0.057 0.000 0.229 56 G C -0.078 174.921 174.900 0.166 0.000 1.156 56 G CA 1.193 46.311 45.100 0.029 0.000 0.680 56 G HN -0.551 7.711 8.290 -0.047 0.000 0.512 57 Y N 0.663 120.968 120.300 0.009 0.000 2.765 57 Y HA -0.539 4.016 4.550 0.008 0.000 0.475 57 Y C -0.502 175.431 175.900 0.056 0.000 1.140 57 Y CA 3.093 61.206 58.100 0.021 0.000 2.801 57 Y CB -0.530 37.937 38.460 0.011 0.000 1.100 57 Y HN -0.354 7.848 8.280 0.036 0.100 0.598 58 G N -2.180 106.822 108.800 0.338 0.000 3.829 58 G HA2 -0.161 3.941 3.960 0.236 0.000 0.226 58 G HA3 -0.161 3.940 3.960 0.235 0.000 0.226 58 G C -1.084 173.967 174.900 0.253 0.000 1.243 58 G CA -0.317 44.938 45.100 0.258 0.000 1.211 58 G HN -0.367 8.100 8.290 0.355 0.035 0.641 59 D N 1.084 121.649 120.400 0.275 0.000 2.255 59 D HA -0.010 4.734 4.640 0.172 0.000 0.224 59 D C 0.422 176.855 176.300 0.221 0.000 0.997 59 D CA 1.502 55.641 54.000 0.232 0.000 0.906 59 D CB 1.168 42.124 40.800 0.260 0.000 1.047 59 D HN -0.329 8.227 8.370 0.311 0.000 0.458 60 R N -3.873 116.801 120.500 0.290 0.000 3.212 60 R HA 0.414 4.695 4.340 -0.098 0.000 0.240 60 R C -1.875 174.552 176.300 0.212 0.000 1.470 60 R CA -0.756 55.351 56.100 0.012 0.000 1.041 60 R CB 4.119 34.219 30.300 -0.334 0.000 1.494 60 R HN -0.028 8.538 8.270 0.493 0.000 0.502 61 Y N -6.423 113.907 120.300 0.049 0.000 2.620 61 Y HA 0.313 5.050 4.550 0.311 0.000 0.331 61 Y C -3.517 172.354 175.900 -0.049 0.000 1.173 61 Y CA -2.690 55.483 58.100 0.123 0.000 1.076 61 Y CB 0.591 39.107 38.460 0.093 0.000 1.336 61 Y HN 0.116 7.997 8.280 -0.666 0.000 0.459 62 P HA 0.102 4.538 4.420 -0.171 -0.119 0.278 62 P C -1.744 175.658 177.300 0.169 0.000 1.258 62 P CA -0.769 62.352 63.100 0.035 0.000 0.811 62 P CB 1.549 33.327 31.700 0.130 0.000 1.063 63 V N -2.428 117.542 119.914 0.094 0.000 4.263 63 V HA 0.274 4.487 4.120 0.156 0.000 0.280 63 V C 1.634 177.771 176.094 0.072 0.000 1.327 63 V CA -3.041 59.327 62.300 0.113 0.000 0.863 63 V CB 1.156 33.040 31.823 0.101 0.000 1.289 63 V HN 0.182 8.639 8.190 0.014 -0.258 0.450 64 T N 3.041 117.626 114.554 0.052 0.000 2.925 64 T HA -0.149 4.230 4.350 0.048 0.000 0.245 64 T C 1.693 176.413 174.700 0.032 0.000 1.025 64 T CA 4.394 66.519 62.100 0.041 0.000 1.149 64 T CB 0.185 69.073 68.868 0.033 0.000 0.866 64 T HN 0.460 8.730 8.240 0.051 0.000 0.437 65 E N 1.257 121.472 120.200 0.024 0.000 2.511 65 E HA -0.255 4.105 4.350 0.016 0.000 0.196 65 E C 0.339 176.947 176.600 0.012 0.000 1.066 65 E CA 1.447 57.856 56.400 0.016 0.000 0.871 65 E CB -0.219 29.487 29.700 0.010 0.000 0.863 65 E HN 0.351 8.726 8.360 0.024 0.000 0.520 66 E N -2.163 118.045 120.200 0.014 0.000 2.204 66 E HA -0.241 4.245 4.350 -0.001 -0.137 0.194 66 E C 0.352 176.967 176.600 0.024 0.000 0.989 66 E CA 0.562 56.967 56.400 0.009 0.000 0.824 66 E CB -0.087 29.611 29.700 -0.003 0.000 0.756 66 E HN -0.314 7.990 8.360 0.021 0.068 0.477 67 G N 0.319 109.139 108.800 0.033 0.000 2.884 67 G HA2 -0.384 3.596 3.960 0.034 0.000 0.261 67 G HA3 -0.384 3.596 3.960 0.034 0.000 0.261 67 G C -0.182 174.751 174.900 0.054 0.000 1.025 67 G CA -0.182 44.940 45.100 0.037 0.000 1.228 67 G HN -0.282 7.894 8.290 0.033 0.134 0.558 68 R N 2.613 123.150 120.500 0.062 0.000 2.377 68 R HA -0.327 4.337 4.340 0.102 -0.262 0.207 68 R C 0.894 177.248 176.300 0.090 0.000 1.075 68 R CA 1.500 57.651 56.100 0.086 0.000 1.035 68 R CB -0.005 30.347 30.300 0.086 0.000 0.857 68 R HN -0.120 8.182 8.270 0.054 0.000 0.475 69 K N -1.457 118.984 120.400 0.069 0.000 2.442 69 K HA -0.224 4.134 4.320 0.062 0.000 0.198 69 K C 1.779 178.423 176.600 0.074 0.000 1.042 69 K CA 2.633 58.958 56.287 0.063 0.000 0.958 69 K CB -0.941 31.586 32.500 0.046 0.000 0.766 69 K HN -0.067 8.097 8.250 0.059 0.122 0.474 70 V N 1.173 121.142 119.914 0.091 0.000 2.283 70 V HA -0.422 3.751 4.120 0.088 0.000 0.243 70 V C 1.377 177.564 176.094 0.154 0.000 1.039 70 V CA 3.979 66.344 62.300 0.109 0.000 1.016 70 V CB -0.210 31.677 31.823 0.107 0.000 0.650 70 V HN 0.282 8.378 8.190 0.088 0.147 0.449 71 A N -1.542 121.408 122.820 0.216 0.000 1.883 71 A HA -0.372 4.159 4.320 0.352 0.000 0.217 71 A C 1.975 179.639 177.584 0.133 0.000 1.186 71 A CA 3.392 55.594 52.037 0.275 0.000 0.624 71 A CB -0.954 18.268 19.000 0.371 0.000 0.822 71 A HN -0.325 8.247 8.150 0.207 -0.298 0.444 72 E N -1.418 118.846 120.200 0.106 0.000 2.153 72 E HA -0.352 4.032 4.350 0.057 0.000 0.194 72 E C 1.843 178.470 176.600 0.044 0.000 0.988 72 E CA 2.997 59.435 56.400 0.065 0.000 0.811 72 E CB -0.138 29.598 29.700 0.059 0.000 0.746 72 E HN -0.375 8.056 8.360 0.118 0.000 0.466 73 Q N -1.562 118.267 119.800 0.050 0.000 2.124 73 Q HA -0.226 4.128 4.340 0.024 0.000 0.202 73 Q C 2.460 178.471 176.000 0.019 0.000 0.977 73 Q CA 3.150 58.973 55.803 0.033 0.000 0.850 73 Q CB -0.062 28.700 28.738 0.039 0.000 0.901 73 Q HN -0.262 7.941 8.270 0.066 0.107 0.429 74 V N -0.499 119.429 119.914 0.023 0.000 2.427 74 V HA -0.423 3.693 4.120 -0.007 0.000 0.248 74 V C 1.965 178.042 176.094 -0.028 0.000 1.051 74 V CA 3.381 65.678 62.300 -0.006 0.000 1.048 74 V CB -0.778 31.035 31.823 -0.018 0.000 0.666 74 V HN -0.630 7.588 8.190 0.047 0.000 0.456 75 M N -0.187 119.401 119.600 -0.020 0.000 2.067 75 M HA -0.406 4.187 4.480 -0.024 -0.127 0.260 75 M C 2.448 178.744 176.300 -0.007 0.000 1.069 75 M CA 4.353 59.644 55.300 -0.015 0.000 1.117 75 M CB -0.170 32.429 32.600 -0.002 0.000 1.334 75 M HN -0.712 7.575 8.290 -0.005 0.000 0.407 76 K N -0.656 119.742 120.400 -0.003 0.000 2.148 76 K HA -0.317 4.004 4.320 0.001 0.000 0.204 76 K C 1.977 178.561 176.600 -0.027 0.000 1.050 76 K CA 3.100 59.384 56.287 -0.005 0.000 0.942 76 K CB -0.026 32.475 32.500 0.002 0.000 0.724 76 K HN -0.272 7.980 8.250 0.003 0.000 0.446 77 A N -1.709 121.086 122.820 -0.041 0.000 1.902 77 A HA -0.223 4.057 4.320 -0.066 0.000 0.217 77 A C 1.809 179.308 177.584 -0.141 0.000 1.181 77 A CA 3.008 55.001 52.037 -0.074 0.000 0.623 77 A CB -0.733 18.228 19.000 -0.065 0.000 0.818 77 A HN -0.226 7.809 8.150 -0.028 0.098 0.443 78 G N -1.615 107.102 108.800 -0.139 0.000 2.418 78 G HA2 -0.321 3.344 3.960 -0.492 0.000 0.217 78 G HA3 -0.321 3.788 3.960 -0.081 -0.198 0.217 78 G C 1.225 176.020 174.900 -0.176 0.000 1.158 78 G CA 1.789 46.747 45.100 -0.238 0.000 0.771 78 G HN -0.401 7.840 8.290 -0.081 0.000 0.545 79 I N 2.028 122.592 120.570 -0.010 0.000 2.179 79 I HA -0.596 3.669 4.170 0.158 0.000 0.242 79 I C 1.801 177.926 176.117 0.012 0.000 1.088 79 I CA 4.242 65.576 61.300 0.057 0.000 1.357 79 I CB -0.123 37.903 38.000 0.044 0.000 1.051 79 I HN -0.157 8.048 8.210 -0.007 0.000 0.409 80 E N -1.163 119.012 120.200 -0.042 0.000 2.150 80 E HA -0.292 4.054 4.350 -0.007 0.000 0.193 80 E C 2.853 179.413 176.600 -0.067 0.000 0.985 80 E CA 3.031 59.408 56.400 -0.038 0.000 0.814 80 E CB -0.031 29.646 29.700 -0.037 0.000 0.752 80 E HN -0.317 8.012 8.360 -0.053 0.000 0.466 81 V N -2.163 117.647 119.914 -0.172 0.000 2.379 81 V HA -0.290 3.759 4.120 -0.117 0.000 0.245 81 V C 1.699 177.715 176.094 -0.130 0.000 1.044 81 V CA 3.403 65.574 62.300 -0.214 0.000 1.036 81 V CB -0.828 30.778 31.823 -0.361 0.000 0.664 81 V HN -0.550 7.497 8.190 -0.237 0.000 0.453 82 F N 0.118 120.066 119.950 -0.003 0.000 2.206 82 F HA -0.189 4.338 4.527 -0.001 0.000 0.298 82 F C 2.633 178.432 175.800 -0.001 0.000 1.090 82 F CA 1.920 59.918 58.000 -0.003 0.000 1.323 82 F CB -1.186 37.809 39.000 -0.010 0.000 1.028 82 F HN -0.326 7.793 8.300 -0.302 0.000 0.492 83 A N -0.540 122.380 122.820 0.167 0.000 2.066 83 A HA -0.098 4.282 4.320 0.100 0.000 0.218 83 A C 1.949 179.574 177.584 0.067 0.000 1.157 83 A CA 2.096 54.191 52.037 0.097 0.000 0.670 83 A CB -0.705 18.332 19.000 0.063 0.000 0.804 83 A HN 0.672 8.792 8.150 0.137 0.112 0.453 84 L N -1.444 119.812 121.223 0.055 0.000 2.141 84 L HA -0.220 4.140 4.340 0.034 0.000 0.209 84 L C 1.358 178.262 176.870 0.056 0.000 1.094 84 L CA 2.649 57.514 54.840 0.041 0.000 0.763 84 L CB 0.303 42.374 42.059 0.020 0.000 0.908 84 L HN -0.518 7.612 8.230 0.048 0.128 0.437 85 V N -1.956 118.008 119.914 0.082 0.000 2.867 85 V HA -0.493 3.674 4.120 0.079 0.000 0.260 85 V C 1.106 177.237 176.094 0.062 0.000 1.099 85 V CA 3.168 65.520 62.300 0.087 0.000 1.122 85 V CB -0.469 31.428 31.823 0.124 0.000 0.708 85 V HN -0.543 7.583 8.190 0.107 0.128 0.490 86 T N 2.433 117.020 114.554 0.056 0.000 3.025 86 T HA -0.429 3.943 4.350 0.036 0.000 0.270 86 T C 1.117 175.835 174.700 0.029 0.000 1.126 86 T CA 3.894 66.018 62.100 0.040 0.000 1.105 86 T CB -0.548 68.344 68.868 0.040 0.000 0.884 86 T HN -0.598 7.526 8.240 0.065 0.155 0.522 87 A N 1.476 124.313 122.820 0.028 0.000 1.841 87 A HA -0.298 4.029 4.320 0.011 0.000 0.216 87 A C 1.593 179.151 177.584 -0.042 0.000 1.199 87 A CA 3.212 55.255 52.037 0.012 0.000 0.621 87 A CB -1.129 17.892 19.000 0.035 0.000 0.835 87 A HN 0.105 8.123 8.150 0.039 0.156 0.445 88 A N -0.871 121.931 122.820 -0.031 0.000 1.902 88 A HA -0.251 3.846 4.320 -0.373 0.000 0.217 88 A C 2.238 179.751 177.584 -0.119 0.000 1.181 88 A CA 2.612 54.577 52.037 -0.119 0.000 0.623 88 A CB -0.552 18.477 19.000 0.049 0.000 0.818 88 A HN -0.493 7.673 8.150 0.026 0.000 0.443 89 L N -3.164 118.042 121.223 -0.028 0.000 2.056 89 L HA -0.329 4.008 4.340 -0.005 0.000 0.207 89 L C 2.812 179.697 176.870 0.025 0.000 1.078 89 L CA 2.700 57.540 54.840 -0.001 0.000 0.749 89 L CB -0.290 41.780 42.059 0.019 0.000 0.901 89 L HN -0.402 7.828 8.230 0.000 0.000 0.433 90 A N -3.242 119.601 122.820 0.039 0.000 2.168 90 A HA -0.054 4.392 4.320 0.209 0.000 0.215 90 A C 1.412 179.053 177.584 0.097 0.000 1.152 90 A CA 2.455 54.573 52.037 0.135 0.000 0.716 90 A CB -0.826 18.250 19.000 0.127 0.000 0.794 90 A HN 0.317 8.361 8.150 0.019 0.117 0.465 91 T N 0.348 114.842 114.554 -0.100 0.000 2.951 91 T HA -0.162 4.010 4.350 -0.295 0.000 0.268 91 T C 1.262 175.820 174.700 -0.236 0.000 1.073 91 T CA 4.136 66.079 62.100 -0.263 0.000 1.134 91 T CB -0.085 68.492 68.868 -0.485 0.000 0.884 91 T HN -0.495 7.489 8.240 -0.121 0.184 0.479 92 D N 1.726 122.073 120.400 -0.088 0.000 2.349 92 D HA -0.068 4.517 4.640 -0.093 0.000 0.224 92 D C 0.230 176.547 176.300 0.029 0.000 1.029 92 D CA 2.380 56.353 54.000 -0.044 0.000 0.879 92 D CB -0.286 40.508 40.800 -0.010 0.000 0.906 92 D HN -0.402 7.791 8.370 -0.043 0.152 0.528 93 F N -4.113 115.810 119.950 -0.045 0.000 2.416 93 F HA -0.086 4.425 4.527 -0.027 0.000 0.296 93 F C 0.745 176.527 175.800 -0.031 0.000 1.099 93 F CA 2.242 60.223 58.000 -0.032 0.000 1.427 93 F CB -0.387 38.597 39.000 -0.028 0.000 1.079 93 F HN -0.715 7.653 8.300 0.191 0.046 0.536 94 V N 2.657 122.109 119.914 -0.770 0.000 2.719 94 V HA -0.350 3.357 4.120 -0.688 0.000 0.252 94 V C 1.644 177.563 176.094 -0.291 0.000 1.065 94 V CA 3.214 65.105 62.300 -0.682 0.000 1.086 94 V CB -0.639 30.748 31.823 -0.726 0.000 0.700 94 V HN -0.044 7.569 8.190 -0.753 0.125 0.467 95 R N -1.343 119.038 120.500 -0.197 0.000 2.293 95 R HA -0.318 3.963 4.340 -0.097 0.000 0.219 95 R C 1.311 177.572 176.300 -0.065 0.000 1.091 95 R CA 2.743 58.782 56.100 -0.101 0.000 1.004 95 R CB -0.798 29.468 30.300 -0.057 0.000 0.865 95 R HN -0.401 7.724 8.270 -0.216 0.015 0.469 96 R N -0.938 119.529 120.500 -0.055 0.000 2.237 96 R HA -0.131 4.358 4.340 -0.008 -0.154 0.219 96 R C 1.631 177.917 176.300 -0.024 0.000 1.080 96 R CA 2.488 58.578 56.100 -0.015 0.000 0.995 96 R CB -0.700 29.617 30.300 0.029 0.000 0.875 96 R HN -0.410 7.635 8.270 -0.079 0.178 0.462 97 E N 0.600 120.769 120.200 -0.051 0.000 2.046 97 E HA -0.285 4.047 4.350 -0.031 0.000 0.190 97 E C 1.935 178.500 176.600 -0.059 0.000 0.982 97 E CA 3.271 59.642 56.400 -0.050 0.000 0.800 97 E CB -0.283 29.379 29.700 -0.063 0.000 0.756 97 E HN -0.182 8.093 8.360 -0.080 0.037 0.449 98 E N -0.993 119.165 120.200 -0.070 0.000 2.106 98 E HA -0.310 3.967 4.350 -0.120 0.000 0.192 98 E C 2.210 178.777 176.600 -0.055 0.000 0.984 98 E CA 2.826 59.176 56.400 -0.082 0.000 0.806 98 E CB -0.349 29.308 29.700 -0.071 0.000 0.750 98 E HN 0.074 8.390 8.360 -0.072 0.000 0.458 99 E N -0.482 119.701 120.200 -0.029 0.000 2.051 99 E HA -0.373 3.978 4.350 0.001 0.000 0.192 99 E C 2.269 178.869 176.600 0.001 0.000 0.991 99 E CA 2.739 59.135 56.400 -0.006 0.000 0.799 99 E CB 0.143 29.843 29.700 -0.000 0.000 0.748 99 E HN -0.428 7.843 8.360 -0.032 0.069 0.449 100 R N -1.903 118.593 120.500 -0.006 0.000 2.096 100 R HA -0.218 4.129 4.340 0.011 0.000 0.235 100 R C 2.181 178.485 176.300 0.006 0.000 1.127 100 R CA 2.307 58.408 56.100 0.002 0.000 0.968 100 R CB -0.093 30.206 30.300 -0.001 0.000 0.861 100 R HN -0.316 7.766 8.270 -0.014 0.180 0.440 101 R N -2.771 117.717 120.500 -0.020 0.000 2.153 101 R HA -0.113 4.231 4.340 0.006 0.000 0.218 101 R C 0.955 177.302 176.300 0.079 0.000 1.072 101 R CA 1.235 57.316 56.100 -0.031 0.000 0.990 101 R CB 0.836 31.027 30.300 -0.181 0.000 0.889 101 R HN -0.220 7.929 8.270 -0.044 0.095 0.452 102 G N -2.465 106.377 108.800 0.070 0.000 2.176 102 G HA2 -0.357 3.729 3.960 0.079 0.000 0.253 102 G HA3 -0.357 3.703 3.960 0.167 0.000 0.253 102 G C -1.131 173.899 174.900 0.217 0.000 0.979 102 G CA 0.541 45.723 45.100 0.137 0.000 0.641 102 G HN -0.233 7.930 8.290 0.015 0.135 0.530 103 H N 0.000 119.069 119.070 -0.001 0.000 2.539 103 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 103 H CA 0.000 56.047 56.048 -0.001 0.000 1.023 103 H CB 0.000 29.761 29.762 -0.001 0.000 1.292 103 H HN 0.000 8.185 8.280 -0.084 0.045 0.496