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 2jvf_1_A DATA FIRST_RESID -1 DATA SEQUENCE HMKVDITIKI QRDGQEIEID IRVSTGKELE RALQELEKAL ARAGARNVQI DATA SEQUENCE TISAENDEQA KELLELIARL LQKLGYKDIN VRVNGTEVKI EVRV 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 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 -1 H C 0.000 175.327 175.328 -0.002 0.000 0.993 -1 H CA 0.000 56.047 56.048 -0.002 0.000 1.023 -1 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 0 M N 0.478 119.852 119.600 -0.377 0.000 7.319 0 M HA -0.425 3.911 4.480 -0.241 0.000 0.282 0 M C -1.140 174.921 176.300 -0.398 0.000 0.480 0 M CA 2.006 57.131 55.300 -0.293 0.000 1.311 0 M CB -0.288 32.236 32.600 -0.126 0.000 0.421 0 M HN -0.143 7.970 8.290 -0.294 0.000 0.424 1 K N 1.702 121.973 120.400 -0.215 0.000 3.200 1 K HA 0.195 4.448 4.320 -0.111 0.000 0.179 1 K C -2.430 174.193 176.600 0.040 0.000 1.153 1 K CA -0.406 55.826 56.287 -0.092 0.000 0.836 1 K CB 0.605 33.072 32.500 -0.056 0.000 1.051 1 K HN 0.129 8.300 8.250 -0.132 0.000 0.594 2 V N 2.346 122.359 119.914 0.165 0.000 2.538 2 V HA 0.254 4.564 4.120 0.086 -0.139 0.265 2 V C -2.254 173.946 176.094 0.176 0.000 0.977 2 V CA -1.486 60.898 62.300 0.140 0.000 0.852 2 V CB 1.598 33.474 31.823 0.088 0.000 1.058 2 V HN -0.492 7.863 8.190 0.275 0.000 0.462 3 D N 7.021 127.479 120.400 0.098 0.000 2.414 3 D HA 0.269 4.876 4.640 -0.054 0.000 0.232 3 D C -1.736 174.560 176.300 -0.006 0.000 1.070 3 D CA -0.430 53.567 54.000 -0.005 0.000 0.839 3 D CB 1.091 41.860 40.800 -0.052 0.000 1.079 3 D HN 0.006 8.439 8.370 0.105 0.000 0.521 4 I N 5.917 126.478 120.570 -0.016 0.000 2.260 4 I HA 0.037 4.201 4.170 -0.009 0.000 0.297 4 I C -0.829 175.273 176.117 -0.024 0.000 1.143 4 I CA -0.049 61.242 61.300 -0.014 0.000 1.271 4 I CB -0.838 37.157 38.000 -0.009 0.000 1.461 4 I HN -0.071 8.026 8.210 -0.025 0.098 0.530 5 T N 10.513 125.053 114.554 -0.024 0.000 2.743 5 T HA 0.277 4.779 4.350 -0.031 -0.170 0.292 5 T C -1.424 173.261 174.700 -0.025 0.000 0.972 5 T CA 0.022 62.106 62.100 -0.027 0.000 0.967 5 T CB 0.436 69.287 68.868 -0.027 0.000 0.926 5 T HN 0.443 8.671 8.240 -0.020 0.000 0.459 6 I N 8.401 128.957 120.570 -0.023 0.000 2.359 6 I HA 0.245 4.397 4.170 -0.029 0.000 0.284 6 I C -1.413 174.692 176.117 -0.019 0.000 1.018 6 I CA -0.769 60.517 61.300 -0.023 0.000 1.173 6 I CB 0.412 38.402 38.000 -0.018 0.000 1.326 6 I HN 1.012 9.208 8.210 -0.023 0.000 0.462 7 K N 8.151 128.538 120.400 -0.021 0.000 2.263 7 K HA 0.297 4.741 4.320 -0.012 -0.131 0.282 7 K C -1.267 175.325 176.600 -0.013 0.000 1.089 7 K CA -0.701 55.576 56.287 -0.016 0.000 0.907 7 K CB 0.809 33.300 32.500 -0.015 0.000 1.148 7 K HN 0.470 8.704 8.250 -0.027 0.000 0.470 8 I N 6.151 126.718 120.570 -0.004 0.000 2.322 8 I HA -0.006 4.168 4.170 0.008 0.000 0.292 8 I C -1.343 174.779 176.117 0.010 0.000 1.060 8 I CA 0.152 61.457 61.300 0.008 0.000 1.309 8 I CB 0.527 38.537 38.000 0.017 0.000 1.415 8 I HN 0.901 9.109 8.210 -0.003 0.000 0.492 9 Q N 9.565 129.372 119.800 0.012 0.000 2.361 9 Q HA 0.118 4.463 4.340 0.009 0.000 0.250 9 Q C -1.894 174.119 176.000 0.022 0.000 1.023 9 Q CA -0.244 55.567 55.803 0.013 0.000 0.915 9 Q CB 0.642 29.386 28.738 0.010 0.000 1.238 9 Q HN 0.349 8.627 8.270 0.013 0.000 0.451 10 R N 6.113 126.624 120.500 0.018 0.000 2.719 10 R HA 0.145 4.501 4.340 0.026 0.000 0.233 10 R C -1.081 175.228 176.300 0.015 0.000 1.257 10 R CA -1.685 54.427 56.100 0.020 0.000 1.109 10 R CB 2.893 33.203 30.300 0.017 0.000 1.447 10 R HN 0.436 8.715 8.270 0.014 0.000 0.537 11 D N -0.291 120.117 120.400 0.013 0.000 2.380 11 D HA -0.183 4.463 4.640 0.010 0.000 0.270 11 D C 0.495 176.799 176.300 0.007 0.000 1.363 11 D CA 1.186 55.191 54.000 0.009 0.000 1.057 11 D CB -1.986 38.819 40.800 0.008 0.000 1.096 11 D HN 0.225 8.603 8.370 0.014 0.000 0.524 12 G N 3.514 112.318 108.800 0.007 0.000 2.143 12 G HA2 -0.442 3.521 3.960 0.005 0.000 0.248 12 G HA3 -0.442 3.521 3.960 0.004 0.000 0.248 12 G C -1.144 173.758 174.900 0.005 0.000 0.991 12 G CA 0.091 45.194 45.100 0.005 0.000 0.689 12 G HN 0.320 8.615 8.290 0.008 0.000 0.522 13 Q N -1.461 118.342 119.800 0.006 0.000 2.378 13 Q HA 0.115 4.457 4.340 0.003 0.000 0.262 13 Q C -2.523 173.480 176.000 0.005 0.000 0.978 13 Q CA -1.002 54.803 55.803 0.005 0.000 0.918 13 Q CB 2.507 31.248 28.738 0.005 0.000 1.415 13 Q HN -0.422 7.852 8.270 0.007 0.000 0.409 14 E N 5.162 125.364 120.200 0.003 0.000 2.249 14 E HA 0.582 5.125 4.350 0.005 -0.190 0.280 14 E C -0.602 175.999 176.600 0.002 0.000 1.016 14 E CA -1.304 55.097 56.400 0.003 0.000 0.830 14 E CB 1.325 31.025 29.700 0.000 0.000 1.081 14 E HN 0.202 8.564 8.360 0.002 0.000 0.395 15 I N 5.902 126.473 120.570 0.002 0.000 2.420 15 I HA 0.154 4.324 4.170 -0.000 0.000 0.282 15 I C -1.741 174.374 176.117 -0.003 0.000 1.019 15 I CA -0.683 60.617 61.300 0.001 0.000 1.130 15 I CB 1.786 39.789 38.000 0.004 0.000 1.262 15 I HN 0.887 8.990 8.210 0.004 0.109 0.454 16 E N 8.832 129.029 120.200 -0.006 0.000 2.151 16 E HA 0.717 5.280 4.350 -0.011 -0.219 0.275 16 E C -0.598 175.995 176.600 -0.012 0.000 0.936 16 E CA -1.455 54.939 56.400 -0.010 0.000 0.777 16 E CB 2.037 31.730 29.700 -0.011 0.000 1.108 16 E HN 0.338 8.695 8.360 -0.005 0.000 0.401 17 I N 2.606 123.168 120.570 -0.014 0.000 2.499 17 I HA 0.470 4.630 4.170 -0.018 0.000 0.288 17 I C -2.090 174.014 176.117 -0.023 0.000 1.048 17 I CA -1.175 60.115 61.300 -0.017 0.000 1.062 17 I CB 2.662 40.655 38.000 -0.012 0.000 1.238 17 I HN 0.472 8.674 8.210 -0.014 0.000 0.426 18 D N 6.600 126.981 120.400 -0.031 0.000 2.308 18 D HA 0.424 5.215 4.640 -0.039 -0.174 0.242 18 D C -0.113 176.159 176.300 -0.046 0.000 1.059 18 D CA -1.305 52.669 54.000 -0.043 0.000 0.830 18 D CB 1.880 42.645 40.800 -0.058 0.000 1.161 18 D HN 0.259 8.611 8.370 -0.030 0.000 0.494 19 I N 6.373 126.918 120.570 -0.042 0.000 2.557 19 I HA 0.176 4.324 4.170 -0.037 0.000 0.277 19 I C -1.391 174.699 176.117 -0.045 0.000 1.106 19 I CA -1.296 59.982 61.300 -0.036 0.000 1.180 19 I CB -0.776 37.212 38.000 -0.019 0.000 1.392 19 I HN 0.674 8.746 8.210 -0.039 0.115 0.506 20 R N 6.755 127.205 120.500 -0.085 0.000 2.229 20 R HA 0.551 5.019 4.340 -0.056 -0.162 0.328 20 R C -0.918 175.371 176.300 -0.020 0.000 1.009 20 R CA -0.916 55.113 56.100 -0.119 0.000 0.864 20 R CB 0.692 30.753 30.300 -0.399 0.000 1.085 20 R HN 0.031 8.241 8.270 -0.100 0.000 0.453 21 V N 0.435 120.393 119.914 0.075 0.000 2.891 21 V HA 0.404 4.571 4.120 0.078 0.000 0.304 21 V C -1.890 174.260 176.094 0.093 0.000 1.171 21 V CA -1.138 61.207 62.300 0.076 0.000 0.943 21 V CB 3.550 35.394 31.823 0.035 0.000 1.037 21 V HN 0.201 8.446 8.190 0.092 0.000 0.427 22 S N 5.244 120.988 115.700 0.073 0.000 2.669 22 S HA 0.206 4.698 4.470 0.036 0.000 0.315 22 S C -0.412 174.203 174.600 0.025 0.000 1.106 22 S CA 0.122 58.346 58.200 0.040 0.000 1.107 22 S CB -0.144 63.069 63.200 0.022 0.000 0.990 22 S HN 0.235 8.587 8.310 0.070 0.000 0.471 23 T N 5.468 120.034 114.554 0.019 0.000 3.759 23 T HA 0.148 4.505 4.350 0.011 0.000 0.245 23 T C -0.794 173.912 174.700 0.010 0.000 0.867 23 T CA 0.679 62.787 62.100 0.014 0.000 1.116 23 T CB 0.350 69.226 68.868 0.014 0.000 1.028 23 T HN 0.123 8.376 8.240 0.021 0.000 0.381 24 G N 2.910 111.716 108.800 0.011 0.000 3.055 24 G HA2 -0.166 3.799 3.960 0.008 0.000 0.685 24 G HA3 -0.166 3.798 3.960 0.007 0.000 0.685 24 G C -0.088 174.817 174.900 0.008 0.000 1.212 24 G CA -0.495 44.609 45.100 0.008 0.000 0.822 24 G HN -0.251 8.047 8.290 0.014 0.000 0.610 25 K N 0.454 120.858 120.400 0.007 0.000 3.376 25 K HA -0.479 3.844 4.320 0.006 0.000 0.326 25 K C 0.853 177.457 176.600 0.006 0.000 0.744 25 K CA 2.328 58.618 56.287 0.006 0.000 1.436 25 K CB -1.457 31.046 32.500 0.005 0.000 1.298 25 K HN 0.365 8.619 8.250 0.007 0.000 0.463 26 E N 0.176 120.381 120.200 0.007 0.000 2.153 26 E HA -0.226 4.128 4.350 0.006 0.000 0.194 26 E C 1.958 178.562 176.600 0.007 0.000 0.988 26 E CA 2.182 58.586 56.400 0.007 0.000 0.811 26 E CB -0.151 29.553 29.700 0.008 0.000 0.746 26 E HN -0.394 7.864 8.360 0.008 0.107 0.466 27 L N 0.786 122.014 121.223 0.008 0.000 1.990 27 L HA -0.392 3.952 4.340 0.007 0.000 0.213 27 L C 1.534 178.407 176.870 0.006 0.000 1.072 27 L CA 3.929 58.774 54.840 0.007 0.000 0.755 27 L CB -0.342 41.723 42.059 0.010 0.000 0.889 27 L HN -0.005 8.230 8.230 0.010 0.000 0.432 28 E N -1.665 118.538 120.200 0.006 0.000 2.058 28 E HA -0.416 3.938 4.350 0.005 0.000 0.194 28 E C 2.370 178.973 176.600 0.005 0.000 0.997 28 E CA 3.676 60.079 56.400 0.005 0.000 0.801 28 E CB -0.336 29.368 29.700 0.005 0.000 0.746 28 E HN 0.192 8.556 8.360 0.006 0.000 0.450 29 R N -1.394 119.109 120.500 0.005 0.000 2.083 29 R HA -0.352 3.991 4.340 0.005 0.000 0.237 29 R C 2.502 178.804 176.300 0.004 0.000 1.137 29 R CA 3.078 59.180 56.100 0.005 0.000 0.951 29 R CB -0.227 30.076 30.300 0.004 0.000 0.851 29 R HN -0.007 8.266 8.270 0.005 0.000 0.434 30 A N -0.377 122.445 122.820 0.004 0.000 1.883 30 A HA -0.211 4.111 4.320 0.002 0.000 0.217 30 A C 2.010 179.596 177.584 0.003 0.000 1.186 30 A CA 2.833 54.872 52.037 0.003 0.000 0.624 30 A CB -0.625 18.375 19.000 0.001 0.000 0.822 30 A HN -0.127 8.026 8.150 0.004 0.000 0.444 31 L N -0.997 120.228 121.223 0.004 0.000 2.043 31 L HA -0.462 3.881 4.340 0.004 0.000 0.212 31 L C 1.777 178.652 176.870 0.008 0.000 1.075 31 L CA 3.118 57.961 54.840 0.005 0.000 0.752 31 L CB -0.415 41.646 42.059 0.004 0.000 0.891 31 L HN 0.128 8.360 8.230 0.004 0.000 0.432 32 Q N -1.354 118.451 119.800 0.008 0.000 2.061 32 Q HA -0.479 3.868 4.340 0.011 0.000 0.204 32 Q C 2.164 178.170 176.000 0.010 0.000 0.984 32 Q CA 3.603 59.411 55.803 0.009 0.000 0.846 32 Q CB -0.180 28.563 28.738 0.007 0.000 0.902 32 Q HN -0.171 8.102 8.270 0.007 0.000 0.421 33 E N 0.142 120.347 120.200 0.008 0.000 2.106 33 E HA -0.239 4.116 4.350 0.009 0.000 0.192 33 E C 2.482 179.088 176.600 0.010 0.000 0.984 33 E CA 2.263 58.668 56.400 0.008 0.000 0.806 33 E CB -0.387 29.317 29.700 0.006 0.000 0.750 33 E HN -0.762 7.602 8.360 0.007 0.000 0.458 34 L N -0.557 120.671 121.223 0.010 0.000 2.042 34 L HA -0.437 3.910 4.340 0.012 0.000 0.210 34 L C 1.902 178.785 176.870 0.021 0.000 1.076 34 L CA 3.497 58.344 54.840 0.012 0.000 0.749 34 L CB -0.596 41.467 42.059 0.007 0.000 0.893 34 L HN 0.503 8.737 8.230 0.008 0.000 0.432 35 E N -0.781 119.433 120.200 0.023 0.000 2.048 35 E HA -0.484 3.893 4.350 0.045 0.000 0.202 35 E C 2.089 178.708 176.600 0.032 0.000 1.021 35 E CA 3.353 59.773 56.400 0.033 0.000 0.825 35 E CB -0.492 29.224 29.700 0.026 0.000 0.756 35 E HN -0.329 8.041 8.360 0.017 0.000 0.454 36 K N -1.209 119.204 120.400 0.022 0.000 2.044 36 K HA -0.357 3.973 4.320 0.017 0.000 0.210 36 K C 2.212 178.823 176.600 0.019 0.000 1.049 36 K CA 3.091 59.389 56.287 0.018 0.000 0.927 36 K CB -0.065 32.442 32.500 0.012 0.000 0.713 36 K HN -0.742 7.520 8.250 0.019 0.000 0.443 37 A N -0.418 122.413 122.820 0.019 0.000 1.877 37 A HA -0.309 4.020 4.320 0.016 0.000 0.216 37 A C 2.145 179.746 177.584 0.029 0.000 1.186 37 A CA 3.157 55.206 52.037 0.019 0.000 0.620 37 A CB -0.547 18.463 19.000 0.015 0.000 0.822 37 A HN 0.214 8.266 8.150 0.017 0.108 0.443 38 L N -1.327 119.921 121.223 0.042 0.000 2.013 38 L HA -0.445 3.935 4.340 0.068 0.000 0.212 38 L C 2.218 179.125 176.870 0.063 0.000 1.073 38 L CA 3.436 58.318 54.840 0.070 0.000 0.753 38 L CB -0.757 41.366 42.059 0.106 0.000 0.890 38 L HN 0.084 8.337 8.230 0.039 0.000 0.432 39 A N -1.917 120.930 122.820 0.045 0.000 1.877 39 A HA -0.295 4.029 4.320 0.007 0.000 0.216 39 A C 1.925 179.514 177.584 0.009 0.000 1.186 39 A CA 2.785 54.833 52.037 0.019 0.000 0.620 39 A CB -0.708 18.301 19.000 0.015 0.000 0.822 39 A HN -0.359 7.819 8.150 0.047 0.000 0.443 40 R N -1.520 118.987 120.500 0.012 0.000 2.073 40 R HA -0.263 4.079 4.340 0.003 0.000 0.234 40 R C 2.230 178.535 176.300 0.008 0.000 1.134 40 R CA 2.347 58.451 56.100 0.007 0.000 0.952 40 R CB 0.260 30.565 30.300 0.008 0.000 0.850 40 R HN 0.013 8.187 8.270 0.016 0.106 0.433 41 A N -4.183 118.645 122.820 0.014 0.000 2.015 41 A HA -0.070 4.256 4.320 0.010 0.000 0.219 41 A C -0.077 177.515 177.584 0.013 0.000 1.163 41 A CA 0.467 52.512 52.037 0.014 0.000 0.646 41 A CB 0.488 19.500 19.000 0.020 0.000 0.806 41 A HN -0.141 8.020 8.150 0.018 0.000 0.448 42 G N -2.586 106.222 108.800 0.013 0.000 2.470 42 G HA2 -0.394 3.559 3.960 -0.012 0.000 0.286 42 G HA3 -0.394 3.564 3.960 -0.004 0.000 0.286 42 G C -1.415 173.500 174.900 0.024 0.000 1.115 42 G CA -0.194 44.908 45.100 0.004 0.000 1.122 42 G HN -0.675 7.625 8.290 0.017 0.000 0.522 43 A N 1.232 124.090 122.820 0.063 0.000 2.666 43 A HA 0.186 4.550 4.320 0.074 0.000 0.312 43 A C -0.157 177.533 177.584 0.177 0.000 1.471 43 A CA -1.178 50.924 52.037 0.109 0.000 1.134 43 A CB 0.003 19.078 19.000 0.126 0.000 1.129 43 A HN -0.341 7.848 8.150 0.065 0.000 0.539 44 R N 3.781 124.349 120.500 0.113 0.000 2.090 44 R HA -0.224 4.178 4.340 0.102 0.000 0.228 44 R C -0.198 176.219 176.300 0.197 0.000 1.110 44 R CA 2.859 59.033 56.100 0.124 0.000 0.973 44 R CB 0.525 30.855 30.300 0.050 0.000 0.869 44 R HN -0.020 8.291 8.270 0.069 0.000 0.440 45 N N -1.992 116.787 118.700 0.131 0.000 2.491 45 N HA 0.712 5.724 4.740 0.102 -0.210 0.274 45 N C -2.118 173.416 175.510 0.039 0.000 1.023 45 N CA -1.000 52.100 53.050 0.085 0.000 0.902 45 N CB 2.503 41.019 38.487 0.049 0.000 1.267 45 N HN -0.734 7.710 8.380 0.106 0.000 0.503 46 V N 4.095 123.995 119.914 -0.024 0.000 2.483 46 V HA 0.522 4.780 4.120 -0.030 -0.156 0.297 46 V C -1.366 174.669 176.094 -0.098 0.000 1.027 46 V CA -1.876 60.382 62.300 -0.071 0.000 0.855 46 V CB 1.826 33.579 31.823 -0.116 0.000 0.995 46 V HN 0.884 9.045 8.190 -0.048 0.000 0.424 47 Q N 6.959 126.723 119.800 -0.061 0.000 2.421 47 Q HA 0.398 4.867 4.340 -0.069 -0.171 0.242 47 Q C -0.906 175.060 176.000 -0.057 0.000 1.024 47 Q CA -1.179 54.590 55.803 -0.058 0.000 0.891 47 Q CB 0.777 29.494 28.738 -0.035 0.000 1.222 47 Q HN 0.812 9.056 8.270 -0.043 0.000 0.483 48 I N 7.386 127.913 120.570 -0.071 0.000 2.301 48 I HA 0.243 4.531 4.170 -0.046 -0.146 0.292 48 I C -0.816 175.276 176.117 -0.041 0.000 1.046 48 I CA -0.505 60.762 61.300 -0.056 0.000 1.282 48 I CB 0.652 38.612 38.000 -0.066 0.000 1.409 48 I HN 0.470 8.627 8.210 -0.089 0.000 0.484 49 T N 11.544 126.080 114.554 -0.030 0.000 2.770 49 T HA 0.408 4.952 4.350 -0.021 -0.207 0.297 49 T C -1.167 173.524 174.700 -0.015 0.000 0.997 49 T CA -0.271 61.817 62.100 -0.021 0.000 0.949 49 T CB 0.484 69.341 68.868 -0.017 0.000 0.941 49 T HN 0.988 9.211 8.240 -0.029 0.000 0.457 50 I N 8.306 128.869 120.570 -0.010 0.000 2.306 50 I HA 0.403 4.763 4.170 -0.001 -0.191 0.288 50 I C -0.647 175.475 176.117 0.007 0.000 1.036 50 I CA -2.914 58.385 61.300 -0.002 0.000 1.221 50 I CB -0.832 37.166 38.000 -0.003 0.000 1.385 50 I HN 0.817 8.912 8.210 -0.013 0.107 0.472 51 S N 7.956 123.666 115.700 0.017 0.000 3.517 51 S HA -0.071 4.414 4.470 0.024 0.000 0.284 51 S C -1.125 173.498 174.600 0.039 0.000 1.260 51 S CA -0.592 57.627 58.200 0.032 0.000 0.975 51 S CB -0.598 62.631 63.200 0.049 0.000 1.540 51 S HN 0.260 8.579 8.310 0.015 0.000 0.506 52 A N 7.209 130.042 122.820 0.023 0.000 2.293 52 A HA 0.475 4.872 4.320 0.024 -0.063 0.302 52 A C 0.211 177.802 177.584 0.011 0.000 1.119 52 A CA -1.606 50.442 52.037 0.018 0.000 0.823 52 A CB 2.817 21.823 19.000 0.010 0.000 1.097 52 A HN -0.172 7.952 8.150 0.016 0.036 0.491 53 E N 0.189 120.392 120.200 0.005 0.000 2.112 53 E HA -0.300 4.044 4.350 -0.010 0.000 0.190 53 E C -1.219 175.378 176.600 -0.006 0.000 0.979 53 E CA 2.151 58.548 56.400 -0.005 0.000 0.814 53 E CB 0.252 29.945 29.700 -0.011 0.000 0.762 53 E HN 0.551 8.916 8.360 0.009 0.000 0.460 54 N N -4.343 114.355 118.700 -0.003 0.000 2.853 54 N HA 0.089 4.827 4.740 -0.004 0.000 0.258 54 N C -1.228 174.281 175.510 -0.002 0.000 1.444 54 N CA -1.372 51.676 53.050 -0.003 0.000 0.837 54 N CB 2.180 40.664 38.487 -0.005 0.000 1.489 54 N HN -0.814 7.566 8.380 -0.001 0.000 0.529 55 D N -1.001 119.398 120.400 -0.002 0.000 2.117 55 D HA -0.313 4.326 4.640 -0.001 0.000 0.198 55 D C 1.835 178.135 176.300 -0.001 0.000 0.982 55 D CA 4.145 58.144 54.000 -0.002 0.000 0.828 55 D CB 0.013 40.812 40.800 -0.002 0.000 0.967 55 D HN 0.398 8.767 8.370 -0.003 0.000 0.464 56 E N -0.292 119.907 120.200 -0.001 0.000 2.077 56 E HA -0.386 3.964 4.350 -0.001 0.000 0.193 56 E C 2.461 179.061 176.600 -0.000 0.000 0.989 56 E CA 2.793 59.192 56.400 -0.001 0.000 0.800 56 E CB -0.334 29.365 29.700 -0.001 0.000 0.746 56 E HN -0.203 8.156 8.360 -0.002 0.000 0.452 57 Q N -0.996 118.804 119.800 -0.000 0.000 2.045 57 Q HA -0.395 3.945 4.340 0.001 0.000 0.206 57 Q C 2.443 178.444 176.000 0.001 0.000 0.991 57 Q CA 2.849 58.653 55.803 0.001 0.000 0.851 57 Q CB -0.453 28.286 28.738 0.002 0.000 0.911 57 Q HN -0.061 8.551 8.270 -0.001 -0.343 0.418 58 A N -0.676 122.145 122.820 0.001 0.000 1.948 58 A HA -0.401 3.919 4.320 0.000 0.000 0.220 58 A C 2.031 179.614 177.584 -0.001 0.000 1.177 58 A CA 3.334 55.371 52.037 -0.000 0.000 0.636 58 A CB -0.842 18.158 19.000 -0.000 0.000 0.815 58 A HN 0.511 8.661 8.150 0.001 0.000 0.449 59 K N -1.263 119.136 120.400 -0.001 0.000 1.978 59 K HA -0.351 3.968 4.320 -0.002 0.000 0.214 59 K C 2.283 178.883 176.600 -0.001 0.000 1.049 59 K CA 2.956 59.242 56.287 -0.001 0.000 0.939 59 K CB -0.532 31.967 32.500 -0.001 0.000 0.721 59 K HN -0.254 7.996 8.250 -0.001 0.000 0.441 60 E N -1.118 119.082 120.200 -0.000 0.000 2.208 60 E HA -0.197 4.153 4.350 0.000 0.000 0.193 60 E C 2.840 179.440 176.600 -0.000 0.000 0.988 60 E CA 2.208 58.608 56.400 0.000 0.000 0.828 60 E CB -0.307 29.394 29.700 0.001 0.000 0.763 60 E HN -0.739 7.621 8.360 0.000 0.000 0.478 61 L N -0.359 120.864 121.223 -0.000 0.000 2.017 61 L HA -0.352 3.987 4.340 -0.001 0.000 0.208 61 L C 2.134 179.001 176.870 -0.005 0.000 1.073 61 L CA 2.994 57.833 54.840 -0.002 0.000 0.745 61 L CB -0.534 41.525 42.059 0.000 0.000 0.894 61 L HN 0.347 8.577 8.230 0.000 0.000 0.432 62 L N -0.179 121.041 121.223 -0.006 0.000 1.978 62 L HA -0.499 3.834 4.340 -0.012 0.000 0.218 62 L C 1.452 178.318 176.870 -0.007 0.000 1.075 62 L CA 3.762 58.598 54.840 -0.008 0.000 0.767 62 L CB -0.532 41.523 42.059 -0.007 0.000 0.890 62 L HN 0.017 8.245 8.230 -0.004 0.000 0.434 63 E N -1.550 118.648 120.200 -0.004 0.000 2.152 63 E HA -0.363 3.986 4.350 -0.002 0.000 0.192 63 E C 2.558 179.158 176.600 -0.001 0.000 0.983 63 E CA 3.036 59.435 56.400 -0.002 0.000 0.818 63 E CB 0.036 29.736 29.700 0.000 0.000 0.758 63 E HN -0.467 7.891 8.360 -0.003 0.000 0.467 64 L N -0.383 120.839 121.223 -0.001 0.000 2.043 64 L HA -0.456 3.885 4.340 0.003 0.000 0.212 64 L C 2.251 179.119 176.870 -0.003 0.000 1.075 64 L CA 3.600 58.440 54.840 -0.000 0.000 0.752 64 L CB -0.395 41.664 42.059 0.000 0.000 0.891 64 L HN 0.340 8.455 8.230 -0.001 0.114 0.432 65 I N -1.784 118.781 120.570 -0.010 0.000 2.179 65 I HA -0.608 3.550 4.170 -0.020 0.000 0.242 65 I C 1.525 177.630 176.117 -0.020 0.000 1.088 65 I CA 4.179 65.467 61.300 -0.021 0.000 1.357 65 I CB -0.716 37.266 38.000 -0.032 0.000 1.051 65 I HN -0.036 8.169 8.210 -0.009 0.000 0.409 66 A N -0.285 122.527 122.820 -0.013 0.000 1.865 66 A HA -0.399 3.917 4.320 -0.007 0.000 0.217 66 A C 1.927 179.517 177.584 0.011 0.000 1.191 66 A CA 3.405 55.440 52.037 -0.003 0.000 0.623 66 A CB -1.013 17.986 19.000 -0.001 0.000 0.826 66 A HN -0.149 7.994 8.150 -0.012 0.000 0.444 67 R N -1.946 118.561 120.500 0.011 0.000 2.096 67 R HA -0.416 3.935 4.340 0.019 0.000 0.240 67 R C 2.724 179.038 176.300 0.024 0.000 1.139 67 R CA 3.245 59.354 56.100 0.016 0.000 0.952 67 R CB -0.319 29.987 30.300 0.011 0.000 0.854 67 R HN 0.184 8.347 8.270 0.005 0.111 0.436 68 L N -0.263 120.972 121.223 0.020 0.000 1.971 68 L HA -0.338 4.022 4.340 0.033 0.000 0.215 68 L C 1.503 178.409 176.870 0.060 0.000 1.072 68 L CA 3.328 58.186 54.840 0.030 0.000 0.758 68 L CB -0.081 41.986 42.059 0.013 0.000 0.889 68 L HN -0.184 8.052 8.230 0.011 0.000 0.433 69 L N -4.156 117.098 121.223 0.051 0.000 2.156 69 L HA -0.405 4.068 4.340 0.222 0.000 0.208 69 L C 2.473 179.460 176.870 0.195 0.000 1.095 69 L CA 2.724 57.635 54.840 0.118 0.000 0.770 69 L CB -0.591 41.423 42.059 -0.074 0.000 0.914 69 L HN 0.127 8.365 8.230 0.013 0.000 0.439 70 Q N -1.517 118.345 119.800 0.103 0.000 2.124 70 Q HA -0.391 4.006 4.340 0.096 0.000 0.202 70 Q C 2.426 178.465 176.000 0.066 0.000 0.977 70 Q CA 2.842 58.694 55.803 0.082 0.000 0.850 70 Q CB -0.339 28.428 28.738 0.048 0.000 0.901 70 Q HN 0.354 8.663 8.270 0.065 0.000 0.429 71 K N 0.369 120.805 120.400 0.060 0.000 2.032 71 K HA -0.251 4.088 4.320 0.031 0.000 0.209 71 K C 1.700 178.327 176.600 0.045 0.000 1.048 71 K CA 2.378 58.692 56.287 0.045 0.000 0.927 71 K CB -0.155 32.368 32.500 0.038 0.000 0.712 71 K HN -0.781 7.506 8.250 0.062 0.000 0.441 72 L N -2.346 118.925 121.223 0.081 0.000 2.056 72 L HA -0.184 4.163 4.340 0.011 0.000 0.207 72 L C 0.909 177.748 176.870 -0.051 0.000 1.078 72 L CA 1.772 56.639 54.840 0.044 0.000 0.749 72 L CB 0.682 42.829 42.059 0.146 0.000 0.901 72 L HN -0.604 7.697 8.230 0.118 0.000 0.433 73 G N -3.397 105.399 108.800 -0.007 0.000 2.978 73 G HA2 -0.267 3.695 3.960 0.002 0.000 0.193 73 G HA3 -0.267 3.632 3.960 -0.102 0.000 0.193 73 G C -1.106 173.706 174.900 -0.146 0.000 1.038 73 G CA -0.596 44.465 45.100 -0.065 0.000 1.103 73 G HN -0.586 7.779 8.290 0.125 0.000 0.574 74 Y N 1.399 121.699 120.300 0.000 0.000 2.328 74 Y HA 0.174 4.724 4.550 -0.000 0.000 0.337 74 Y C 0.156 176.057 175.900 0.000 0.000 0.966 74 Y CA -0.925 57.175 58.100 0.000 0.000 1.136 74 Y CB 1.521 39.981 38.460 0.000 0.000 1.170 74 Y HN -0.789 7.637 8.280 0.243 0.000 0.470 75 K N 3.125 123.604 120.400 0.132 0.000 2.062 75 K HA -0.198 4.160 4.320 0.064 0.000 0.205 75 K C 0.625 177.269 176.600 0.074 0.000 1.051 75 K CA 1.307 57.641 56.287 0.079 0.000 0.941 75 K CB 0.203 32.730 32.500 0.045 0.000 0.719 75 K HN 0.144 8.456 8.250 0.104 0.000 0.440 76 D N 0.949 121.400 120.400 0.084 0.000 2.518 76 D HA 0.233 4.895 4.640 0.037 0.000 0.230 76 D C -1.856 174.464 176.300 0.033 0.000 1.138 76 D CA -1.077 52.953 54.000 0.050 0.000 0.964 76 D CB -0.422 40.408 40.800 0.049 0.000 1.011 76 D HN -0.589 7.854 8.370 0.122 0.000 0.517 77 I N 4.127 124.710 120.570 0.021 0.000 2.282 77 I HA 0.005 4.160 4.170 -0.025 0.000 0.290 77 I C -1.034 175.077 176.117 -0.010 0.000 1.090 77 I CA -0.356 60.942 61.300 -0.004 0.000 1.231 77 I CB -0.654 37.348 38.000 0.003 0.000 1.434 77 I HN -0.596 7.632 8.210 0.030 0.000 0.487 78 N N 8.881 127.570 118.700 -0.019 0.000 2.546 78 N HA 0.234 4.969 4.740 -0.008 0.000 0.238 78 N C -1.780 173.718 175.510 -0.020 0.000 0.984 78 N CA -0.806 52.235 53.050 -0.014 0.000 0.935 78 N CB 1.846 40.327 38.487 -0.010 0.000 1.122 78 N HN 0.524 8.787 8.380 -0.028 0.100 0.510 79 V N 5.245 125.150 119.914 -0.016 0.000 2.498 79 V HA 0.342 4.635 4.120 -0.022 -0.186 0.279 79 V C -0.627 175.459 176.094 -0.012 0.000 1.048 79 V CA -0.837 61.453 62.300 -0.016 0.000 0.967 79 V CB 1.476 33.291 31.823 -0.014 0.000 0.988 79 V HN 0.354 8.537 8.190 -0.012 0.000 0.473 80 R N 9.454 129.947 120.500 -0.013 0.000 2.502 80 R HA 0.399 4.734 4.340 -0.007 0.000 0.300 80 R C -2.006 174.289 176.300 -0.009 0.000 0.984 80 R CA -1.023 55.072 56.100 -0.009 0.000 0.882 80 R CB 3.011 33.306 30.300 -0.008 0.000 1.180 80 R HN 0.768 9.029 8.270 -0.016 0.000 0.444 81 V N 6.838 126.748 119.914 -0.006 0.000 2.364 81 V HA 0.232 4.540 4.120 -0.006 -0.191 0.272 81 V C -0.355 175.737 176.094 -0.003 0.000 1.036 81 V CA -0.938 61.359 62.300 -0.005 0.000 0.880 81 V CB 0.047 31.867 31.823 -0.004 0.000 0.991 81 V HN 0.323 8.509 8.190 -0.006 0.000 0.460 82 N N 8.733 127.432 118.700 -0.002 0.000 2.807 82 N HA -0.017 4.722 4.740 -0.001 0.000 0.259 82 N C 0.555 176.065 175.510 0.000 0.000 1.149 82 N CA -0.948 52.102 53.050 -0.001 0.000 1.042 82 N CB -0.252 38.234 38.487 -0.000 0.000 1.367 82 N HN 0.442 8.711 8.380 -0.003 0.109 0.516 83 G N 7.943 116.743 108.800 -0.000 0.000 4.610 83 G HA2 -0.435 3.524 3.960 -0.001 0.000 0.323 83 G HA3 -0.435 3.525 3.960 0.000 0.000 0.323 83 G C 0.248 175.148 174.900 -0.000 0.000 1.377 83 G CA 1.942 47.042 45.100 -0.000 0.000 1.023 83 G HN -0.047 8.198 8.290 -0.001 0.045 0.755 84 T N 2.744 117.299 114.554 0.001 0.000 3.022 84 T HA -0.003 4.347 4.350 0.000 0.000 0.250 84 T C -0.376 174.325 174.700 0.003 0.000 1.060 84 T CA 0.451 62.552 62.100 0.002 0.000 1.013 84 T CB 1.136 70.005 68.868 0.002 0.000 0.982 84 T HN -0.229 8.012 8.240 0.002 0.000 0.508 85 E N 3.803 124.005 120.200 0.003 0.000 2.044 85 E HA 0.169 4.694 4.350 0.007 -0.171 0.282 85 E C -1.126 175.473 176.600 -0.001 0.000 1.031 85 E CA -0.683 55.720 56.400 0.004 0.000 0.824 85 E CB 0.130 29.834 29.700 0.006 0.000 1.076 85 E HN -0.463 7.794 8.360 0.003 0.105 0.395 86 V N 7.189 127.101 119.914 -0.004 0.000 2.339 86 V HA 0.031 4.146 4.120 -0.009 0.000 0.261 86 V C -0.987 175.098 176.094 -0.015 0.000 1.058 86 V CA -1.025 61.270 62.300 -0.009 0.000 0.897 86 V CB -0.971 30.847 31.823 -0.009 0.000 1.052 86 V HN 0.576 8.766 8.190 -0.001 0.000 0.480 87 K N 7.603 127.994 120.400 -0.016 0.000 2.248 87 K HA 0.508 5.010 4.320 -0.026 -0.198 0.281 87 K C -1.355 175.228 176.600 -0.030 0.000 1.054 87 K CA -1.149 55.124 56.287 -0.023 0.000 0.903 87 K CB 0.895 33.383 32.500 -0.020 0.000 1.077 87 K HN 0.707 8.949 8.250 -0.013 0.000 0.474 88 I N 6.303 126.847 120.570 -0.043 0.000 2.382 88 I HA 0.278 4.577 4.170 -0.045 -0.155 0.285 88 I C -1.860 174.210 176.117 -0.077 0.000 1.007 88 I CA -0.866 60.400 61.300 -0.056 0.000 1.142 88 I CB 2.217 40.180 38.000 -0.061 0.000 1.289 88 I HN 0.880 9.063 8.210 -0.045 0.000 0.453 89 E N 9.450 129.612 120.200 -0.064 0.000 2.081 89 E HA 0.433 4.910 4.350 -0.078 -0.174 0.281 89 E C -1.010 175.541 176.600 -0.081 0.000 0.986 89 E CA -1.602 54.758 56.400 -0.067 0.000 0.796 89 E CB 1.628 31.306 29.700 -0.036 0.000 1.085 89 E HN 0.568 8.796 8.360 -0.047 0.104 0.398 90 V N 3.124 122.951 119.914 -0.145 0.000 2.370 90 V HA 0.787 5.100 4.120 -0.071 -0.236 0.283 90 V C -1.301 174.789 176.094 -0.008 0.000 1.023 90 V CA -2.438 59.762 62.300 -0.167 0.000 0.857 90 V CB 1.401 32.900 31.823 -0.540 0.000 0.985 90 V HN 0.907 8.991 8.190 -0.175 0.000 0.443 91 R N 6.242 126.806 120.500 0.106 0.000 2.439 91 R HA 0.555 5.256 4.340 0.138 -0.278 0.310 91 R C -0.361 176.041 176.300 0.170 0.000 0.955 91 R CA -1.569 54.609 56.100 0.131 0.000 0.853 91 R CB 1.984 32.322 30.300 0.063 0.000 1.171 91 R HN -0.219 8.096 8.270 0.074 0.000 0.449 92 V N 0.000 120.011 119.914 0.161 0.000 2.409 92 V HA 0.000 4.153 4.120 0.055 0.000 0.244 92 V CA 0.000 62.337 62.300 0.061 0.000 1.235 92 V CB 0.000 31.805 31.823 -0.029 0.000 1.184 92 V HN 0.000 8.305 8.190 0.191 0.000 0.556