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 1f2r_1_C DATA FIRST_RESID 1 DATA SEQUENCE MCAVLRQPKC VKLRALHSAC KFGVAARSCQ ELLRKGCVRF QLPMPGSRLC DATA SEQUENCE LYEDGTEVTD DCFPGLPNDA ELLLLTAGET WHGYVSD 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 4.483 4.480 0.005 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 C N 4.823 124.126 119.300 0.006 0.000 2.627 2 C HA 0.336 4.799 4.460 0.006 0.000 0.369 2 C C -0.181 174.815 174.990 0.010 0.000 1.246 2 C CA -1.471 57.551 59.018 0.007 0.000 1.663 2 C CB -1.024 26.719 27.740 0.005 0.000 1.778 2 C HN 0.509 8.742 8.230 0.006 0.000 0.516 3 A N 3.618 126.446 122.820 0.013 0.000 2.563 3 A HA -0.179 4.150 4.320 0.014 0.000 0.256 3 A C -0.518 177.076 177.584 0.017 0.000 1.056 3 A CA 0.734 52.781 52.037 0.016 0.000 0.775 3 A CB 0.340 19.352 19.000 0.020 0.000 0.973 3 A HN 0.144 8.302 8.150 0.013 0.000 0.516 4 V N 5.294 125.217 119.914 0.015 0.000 2.427 4 V HA -0.145 3.985 4.120 0.015 0.000 0.268 4 V C 0.017 176.122 176.094 0.019 0.000 1.046 4 V CA 0.111 62.420 62.300 0.015 0.000 0.970 4 V CB 0.193 32.023 31.823 0.012 0.000 1.001 4 V HN 0.004 8.201 8.190 0.013 0.000 0.476 5 L N 7.436 128.672 121.223 0.023 0.000 2.468 5 L HA 0.192 4.548 4.340 0.026 0.000 0.254 5 L C 0.839 177.722 176.870 0.021 0.000 1.171 5 L CA 0.419 55.275 54.840 0.026 0.000 0.809 5 L CB 1.493 43.573 42.059 0.036 0.000 1.155 5 L HN 0.114 8.358 8.230 0.023 0.000 0.473 6 R N -0.232 120.280 120.500 0.020 0.000 2.173 6 R HA -0.020 4.329 4.340 0.014 0.000 0.208 6 R C -1.158 175.152 176.300 0.017 0.000 1.035 6 R CA 1.068 57.178 56.100 0.016 0.000 1.004 6 R CB 0.375 30.683 30.300 0.013 0.000 0.917 6 R HN 0.514 8.797 8.270 0.022 0.000 0.462 7 Q N -2.073 117.739 119.800 0.021 0.000 2.472 7 Q HA 0.419 4.771 4.340 0.020 0.000 0.281 7 Q C -2.784 173.235 176.000 0.031 0.000 0.997 7 Q CA -2.776 53.040 55.803 0.022 0.000 0.828 7 Q CB 0.311 29.060 28.738 0.018 0.000 1.443 7 Q HN -0.520 7.765 8.270 0.024 0.000 0.390 8 P HA -0.116 4.419 4.420 0.048 -0.087 0.266 8 P C -0.613 176.720 177.300 0.055 0.000 1.215 8 P CA -0.365 62.761 63.100 0.043 0.000 0.763 8 P CB -0.004 31.718 31.700 0.036 0.000 0.806 9 K N 2.989 123.437 120.400 0.080 0.000 2.159 9 K HA -0.073 4.282 4.320 0.059 0.000 0.242 9 K C -0.645 176.011 176.600 0.094 0.000 1.043 9 K CA 0.299 56.642 56.287 0.093 0.000 0.856 9 K CB 1.278 33.880 32.500 0.171 0.000 1.072 9 K HN 0.368 8.608 8.250 0.090 0.064 0.514 10 C N -3.489 115.860 119.300 0.082 0.000 2.880 10 C HA 0.210 4.727 4.460 0.095 0.000 0.320 10 C C -1.803 173.237 174.990 0.083 0.000 1.176 10 C CA -0.735 58.330 59.018 0.079 0.000 1.390 10 C CB 3.444 31.209 27.740 0.042 0.000 1.846 10 C HN 0.396 8.658 8.230 0.054 0.000 0.478 11 V N -2.916 117.067 119.914 0.115 0.000 3.242 11 V HA 0.401 4.557 4.120 0.067 0.005 0.298 11 V C -2.563 173.603 176.094 0.120 0.000 1.352 11 V CA -1.535 60.838 62.300 0.121 0.000 1.052 11 V CB 3.731 35.699 31.823 0.243 0.000 1.101 11 V HN 0.509 8.769 8.190 0.117 0.000 0.446 12 K N 1.174 121.638 120.400 0.107 0.000 2.483 12 K HA 0.272 4.776 4.320 0.117 -0.113 0.256 12 K C -1.672 175.013 176.600 0.141 0.000 0.961 12 K CA -1.351 54.999 56.287 0.105 0.000 0.873 12 K CB 2.130 34.659 32.500 0.049 0.000 1.107 12 K HN -0.178 8.128 8.250 0.094 0.000 0.432 13 L N 6.108 127.470 121.223 0.231 0.000 2.363 13 L HA 0.136 4.774 4.340 0.198 -0.179 0.286 13 L C -0.881 176.194 176.870 0.342 0.000 1.106 13 L CA -0.400 54.623 54.840 0.304 0.000 0.859 13 L CB 0.042 42.370 42.059 0.450 0.000 1.223 13 L HN 0.356 8.632 8.230 0.258 0.109 0.446 14 R N 6.075 126.628 120.500 0.088 0.000 2.460 14 R HA 0.474 5.038 4.340 0.123 -0.149 0.303 14 R C -1.539 174.629 176.300 -0.220 0.000 0.968 14 R CA -1.768 54.318 56.100 -0.023 0.000 0.889 14 R CB 3.301 33.478 30.300 -0.205 0.000 1.123 14 R HN 0.273 8.557 8.270 0.023 0.000 0.455 15 A N 6.080 128.767 122.820 -0.223 0.000 2.242 15 A HA 0.280 4.213 4.320 -0.645 0.000 0.304 15 A C -0.983 176.432 177.584 -0.282 0.000 1.100 15 A CA -0.984 50.796 52.037 -0.428 0.000 0.860 15 A CB 1.031 19.836 19.000 -0.326 0.000 1.168 15 A HN 0.046 8.203 8.150 0.010 0.000 0.503 16 L N -2.058 118.978 121.223 -0.313 0.000 2.145 16 L HA -0.026 4.171 4.340 -0.238 0.000 0.201 16 L C 0.601 177.472 176.870 0.001 0.000 1.075 16 L CA 1.770 56.448 54.840 -0.269 0.000 0.773 16 L CB 0.472 42.231 42.059 -0.499 0.000 0.936 16 L HN 0.119 8.122 8.230 -0.377 0.000 0.451 17 H N -3.387 115.650 119.070 -0.054 0.000 2.472 17 H HA 0.226 4.774 4.556 -0.014 0.000 0.287 17 H C 0.065 175.401 175.328 0.013 0.000 1.112 17 H CA -0.251 55.789 56.048 -0.013 0.000 1.021 17 H CB 0.182 29.944 29.762 0.001 0.000 1.635 17 H HN -0.268 7.870 8.280 -0.237 0.000 0.559 18 S N -0.158 115.613 115.700 0.119 0.000 2.497 18 S HA -0.053 4.511 4.470 0.156 0.000 0.218 18 S C -0.234 174.427 174.600 0.101 0.000 1.023 18 S CA -0.197 58.089 58.200 0.144 0.000 0.913 18 S CB 0.119 63.456 63.200 0.229 0.000 0.800 18 S HN -0.094 8.175 8.310 0.057 0.075 0.505 19 A N -1.947 120.908 122.820 0.058 0.000 2.979 19 A HA -0.211 4.112 4.320 0.004 0.000 0.260 19 A C -1.280 176.310 177.584 0.011 0.000 1.282 19 A CA 1.294 53.345 52.037 0.023 0.000 0.971 19 A CB -1.981 17.037 19.000 0.030 0.000 1.124 19 A HN 0.388 8.567 8.150 0.048 0.000 0.826 20 C N -4.101 115.223 119.300 0.039 0.000 3.336 20 C HA 0.395 4.837 4.460 -0.030 0.000 0.339 20 C C -1.853 173.193 174.990 0.093 0.000 1.468 20 C CA -0.771 58.259 59.018 0.019 0.000 1.287 20 C CB 2.589 30.331 27.740 0.003 0.000 1.682 20 C HN -0.509 7.705 8.230 0.076 0.061 0.451 21 K N -2.055 118.368 120.400 0.039 0.000 2.466 21 K HA 0.785 5.511 4.320 0.473 -0.123 0.277 21 K C -1.723 174.911 176.600 0.057 0.000 1.039 21 K CA -1.152 55.257 56.287 0.204 0.000 0.904 21 K CB 2.751 35.289 32.500 0.064 0.000 1.506 21 K HN -0.151 8.047 8.250 -0.086 0.000 0.441 22 F N -0.364 119.648 119.950 0.102 0.000 2.532 22 F HA 0.131 4.648 4.527 -0.018 0.000 0.365 22 F C -0.062 175.758 175.800 0.034 0.000 1.112 22 F CA -0.977 57.036 58.000 0.022 0.000 1.082 22 F CB 2.107 41.089 39.000 -0.030 0.000 1.319 22 F HN 0.826 9.353 8.300 0.523 0.087 0.457 23 G N 4.135 112.979 108.800 0.074 0.000 2.356 23 G HA2 0.099 4.270 3.960 0.092 0.000 0.273 23 G HA3 0.099 4.075 3.960 0.027 0.000 0.273 23 G C -1.323 173.628 174.900 0.086 0.000 1.213 23 G CA 0.354 45.496 45.100 0.070 0.000 0.955 23 G HN 0.414 8.682 8.290 -0.035 0.000 0.454 24 V N 4.916 124.894 119.914 0.106 0.000 3.087 24 V HA 0.262 4.425 4.120 0.071 0.000 0.306 24 V C -1.781 174.369 176.094 0.093 0.000 1.187 24 V CA -0.950 61.406 62.300 0.093 0.000 0.999 24 V CB 4.347 36.236 31.823 0.109 0.000 1.049 24 V HN 0.200 8.462 8.190 0.120 0.000 0.431 25 A N 4.077 126.941 122.820 0.074 0.000 2.437 25 A HA 1.010 5.420 4.320 0.113 -0.022 0.292 25 A C -2.657 174.967 177.584 0.067 0.000 1.173 25 A CA -1.952 50.134 52.037 0.082 0.000 0.785 25 A CB 3.385 22.422 19.000 0.063 0.000 1.351 25 A HN 0.282 8.468 8.150 0.060 0.000 0.431 26 A N -1.971 120.894 122.820 0.074 0.000 2.569 26 A HA 0.177 4.519 4.320 0.037 0.000 0.292 26 A C -1.820 175.799 177.584 0.059 0.000 1.032 26 A CA 0.199 52.267 52.037 0.051 0.000 0.669 26 A CB 2.637 21.656 19.000 0.032 0.000 1.290 26 A HN -0.043 8.164 8.150 0.094 0.000 0.422 27 R N 0.014 120.538 120.500 0.040 0.000 2.547 27 R HA -0.038 4.334 4.340 0.054 0.000 0.258 27 R C -1.149 175.176 176.300 0.041 0.000 1.115 27 R CA 0.474 56.600 56.100 0.043 0.000 1.152 27 R CB -0.121 30.197 30.300 0.028 0.000 1.221 27 R HN 0.351 8.638 8.270 0.028 0.000 0.539 28 S N -1.152 114.571 115.700 0.038 0.000 2.614 28 S HA 0.249 4.738 4.470 0.032 0.000 0.259 28 S C 0.171 174.754 174.600 -0.029 0.000 1.118 28 S CA -1.017 57.191 58.200 0.014 0.000 1.065 28 S CB 1.552 64.745 63.200 -0.011 0.000 1.121 28 S HN -0.315 7.907 8.310 0.043 0.114 0.458 29 C N 6.997 126.303 119.300 0.009 0.000 2.391 29 C HA -0.475 3.791 4.460 -0.324 0.000 0.276 29 C C 1.490 176.178 174.990 -0.503 0.000 1.217 29 C CA 2.806 61.668 59.018 -0.260 0.000 1.766 29 C CB -0.396 27.405 27.740 0.103 0.000 2.046 29 C HN 0.810 9.095 8.230 0.091 0.000 0.475 30 Q N -0.463 119.194 119.800 -0.237 0.000 2.050 30 Q HA -0.387 3.812 4.340 -0.235 0.000 0.202 30 Q C 2.150 178.041 176.000 -0.182 0.000 0.980 30 Q CA 3.814 59.498 55.803 -0.199 0.000 0.840 30 Q CB -0.245 28.433 28.738 -0.101 0.000 0.898 30 Q HN 0.199 8.382 8.270 -0.128 0.010 0.424 31 E N -0.021 120.102 120.200 -0.129 0.000 2.086 31 E HA -0.342 3.963 4.350 -0.074 0.000 0.200 31 E C 2.290 178.822 176.600 -0.113 0.000 1.012 31 E CA 2.872 59.217 56.400 -0.092 0.000 0.812 31 E CB -0.747 28.920 29.700 -0.055 0.000 0.743 31 E HN 0.019 8.250 8.360 -0.105 0.066 0.453 32 L N -1.989 119.136 121.223 -0.163 0.000 2.046 32 L HA -0.390 3.913 4.340 -0.063 0.000 0.208 32 L C 2.106 178.874 176.870 -0.168 0.000 1.077 32 L CA 3.319 58.071 54.840 -0.146 0.000 0.747 32 L CB -0.301 41.644 42.059 -0.190 0.000 0.896 32 L HN -0.620 7.492 8.230 -0.195 0.001 0.432 33 L N -1.862 119.197 121.223 -0.274 0.000 2.043 33 L HA -0.501 3.745 4.340 -0.156 0.000 0.212 33 L C 2.380 179.189 176.870 -0.102 0.000 1.075 33 L CA 3.165 57.893 54.840 -0.187 0.000 0.752 33 L CB -0.616 41.312 42.059 -0.218 0.000 0.891 33 L HN -0.589 7.330 8.230 -0.396 0.073 0.432 34 R N -1.438 119.003 120.500 -0.098 0.000 2.064 34 R HA -0.422 3.883 4.340 -0.059 0.000 0.228 34 R C 2.309 178.571 176.300 -0.063 0.000 1.144 34 R CA 3.694 59.753 56.100 -0.068 0.000 0.932 34 R CB -0.219 30.043 30.300 -0.063 0.000 0.833 34 R HN -0.348 7.843 8.270 -0.119 0.007 0.429 35 K N -1.210 119.152 120.400 -0.063 0.000 2.107 35 K HA -0.391 3.888 4.320 -0.070 0.000 0.211 35 K C 2.454 178.998 176.600 -0.092 0.000 1.049 35 K CA 3.174 59.421 56.287 -0.067 0.000 0.927 35 K CB -0.380 32.095 32.500 -0.042 0.000 0.714 35 K HN -0.533 7.679 8.250 -0.063 0.000 0.452 36 G N -2.999 105.767 108.800 -0.057 0.000 2.421 36 G HA2 -0.267 3.647 3.960 -0.076 0.000 0.216 36 G HA3 -0.267 3.719 3.960 0.044 0.000 0.216 36 G C 0.457 175.351 174.900 -0.010 0.000 1.171 36 G CA 1.979 47.067 45.100 -0.020 0.000 0.775 36 G HN 0.014 8.271 8.290 -0.046 0.005 0.543 37 C N 0.966 120.257 119.300 -0.016 0.000 2.437 37 C HA -0.273 4.304 4.460 0.029 -0.100 0.283 37 C C 2.076 177.042 174.990 -0.041 0.000 1.424 37 C CA 2.565 61.579 59.018 -0.008 0.000 1.782 37 C CB -0.390 27.337 27.740 -0.021 0.000 1.833 37 C HN -0.207 7.932 8.230 -0.030 0.073 0.532 38 V N 1.324 121.190 119.914 -0.081 0.000 2.649 38 V HA -0.255 3.822 4.120 -0.072 0.000 0.248 38 V C 1.443 177.435 176.094 -0.171 0.000 1.054 38 V CA 2.996 65.236 62.300 -0.100 0.000 1.073 38 V CB -0.321 31.447 31.823 -0.091 0.000 0.699 38 V HN 0.180 8.152 8.190 -0.085 0.167 0.463 39 R N -2.054 118.265 120.500 -0.301 0.000 2.210 39 R HA -0.082 4.008 4.340 -0.417 0.000 0.203 39 R C 1.048 176.948 176.300 -0.666 0.000 1.010 39 R CA 1.748 57.501 56.100 -0.577 0.000 1.008 39 R CB 0.936 30.643 30.300 -0.989 0.000 0.923 39 R HN -0.443 7.572 8.270 -0.277 0.089 0.469 40 F N -2.959 116.808 119.950 -0.304 0.000 2.682 40 F HA 0.187 4.588 4.527 -0.211 0.000 0.308 40 F C -1.528 174.196 175.800 -0.127 0.000 1.093 40 F CA -0.584 57.286 58.000 -0.216 0.000 1.244 40 F CB 0.459 39.333 39.000 -0.209 0.000 1.052 40 F HN -0.359 7.842 8.300 -0.166 0.000 0.573 41 Q N -1.221 118.607 119.800 0.047 0.000 2.457 41 Q HA -0.365 4.058 4.340 -0.003 -0.085 0.333 41 Q C -1.377 174.642 176.000 0.030 0.000 1.448 41 Q CA 0.820 56.637 55.803 0.023 0.000 0.891 41 Q CB -2.569 26.183 28.738 0.023 0.000 1.142 41 Q HN -0.417 7.732 8.270 -0.021 0.109 0.375 42 L N 0.088 121.326 121.223 0.025 0.000 2.529 42 L HA 0.405 4.746 4.340 0.001 0.000 0.260 42 L C -2.785 174.084 176.870 -0.002 0.000 0.997 42 L CA -3.159 51.686 54.840 0.008 0.000 0.885 42 L CB 3.098 45.159 42.059 0.004 0.000 1.185 42 L HN -0.654 7.469 8.230 0.022 0.120 0.442 43 P HA 0.028 4.440 4.420 -0.014 0.000 0.269 43 P C -0.483 176.811 177.300 -0.011 0.000 1.217 43 P CA -0.818 62.276 63.100 -0.010 0.000 0.783 43 P CB 0.862 32.557 31.700 -0.008 0.000 0.898 44 M N -0.958 118.633 119.600 -0.014 0.000 2.098 44 M HA 0.062 4.625 4.480 -0.011 -0.090 0.262 44 M C -0.097 176.200 176.300 -0.005 0.000 1.072 44 M CA 5.229 60.522 55.300 -0.012 0.000 1.133 44 M CB -0.888 31.700 32.600 -0.020 0.000 1.344 44 M HN 0.313 8.592 8.290 -0.017 0.000 0.414 45 P HA -0.110 4.309 4.420 -0.000 0.000 0.212 45 P C 1.512 178.812 177.300 -0.001 0.000 1.180 45 P CA 1.915 65.013 63.100 -0.002 0.000 0.906 45 P CB -0.561 31.137 31.700 -0.004 0.000 0.782 46 G N -2.413 106.385 108.800 -0.002 0.000 3.474 46 G HA2 0.004 3.964 3.960 0.000 0.000 0.269 46 G HA3 0.004 3.963 3.960 -0.002 0.000 0.269 46 G C -1.503 173.395 174.900 -0.003 0.000 1.339 46 G CA -0.571 44.528 45.100 -0.001 0.000 1.258 46 G HN 0.071 8.359 8.290 -0.004 0.000 0.560 47 S N -1.823 113.875 115.700 -0.002 0.000 2.697 47 S HA -0.023 4.520 4.470 -0.006 -0.076 0.313 47 S C -2.476 172.123 174.600 -0.002 0.000 0.954 47 S CA 0.718 58.915 58.200 -0.005 0.000 0.831 47 S CB 1.805 64.999 63.200 -0.009 0.000 1.030 47 S HN -0.734 7.465 8.310 -0.001 0.111 0.466 48 R N 1.952 122.453 120.500 0.002 0.000 3.212 48 R HA 0.337 4.686 4.340 0.014 0.000 0.240 48 R C -2.332 173.978 176.300 0.016 0.000 1.470 48 R CA -1.310 54.799 56.100 0.014 0.000 1.041 48 R CB 4.007 34.322 30.300 0.025 0.000 1.494 48 R HN 0.387 8.656 8.270 -0.001 0.000 0.502 49 L N -5.453 115.795 121.223 0.042 0.000 2.277 49 L HA 0.732 5.168 4.340 0.016 -0.086 0.254 49 L C -1.489 175.433 176.870 0.088 0.000 1.044 49 L CA -1.529 53.340 54.840 0.049 0.000 0.842 49 L CB 4.941 47.042 42.059 0.069 0.000 1.422 49 L HN -0.183 8.080 8.230 0.055 0.000 0.422 50 C N -3.855 115.515 119.300 0.117 0.000 2.642 50 C HA 0.585 5.352 4.460 0.148 -0.218 0.344 50 C C -0.171 174.964 174.990 0.241 0.000 1.110 50 C CA -2.485 56.642 59.018 0.183 0.000 1.298 50 C CB 2.796 30.685 27.740 0.248 0.000 1.827 50 C HN 0.195 8.481 8.230 0.094 0.000 0.467 51 L N 3.340 124.689 121.223 0.210 0.000 2.615 51 L HA -0.236 4.438 4.340 0.184 -0.223 0.284 51 L C 0.487 177.586 176.870 0.382 0.000 1.237 51 L CA 0.986 55.959 54.840 0.222 0.000 0.905 51 L CB 0.205 42.350 42.059 0.145 0.000 1.149 51 L HN 0.817 9.045 8.230 0.161 0.099 0.499 52 Y N 4.823 125.245 120.300 0.203 0.000 2.553 52 Y HA -0.274 4.497 4.550 0.368 0.000 0.303 52 Y C -0.025 176.132 175.900 0.429 0.000 1.194 52 Y CA 1.220 59.490 58.100 0.284 0.000 1.305 52 Y CB 0.400 38.870 38.460 0.015 0.000 1.045 52 Y HN 0.255 8.744 8.280 0.348 0.000 0.514 53 E N -1.505 118.841 120.200 0.243 0.000 2.075 53 E HA -0.107 4.246 4.350 0.006 0.000 0.190 53 E C -0.245 176.420 176.600 0.108 0.000 0.969 53 E CA 2.370 58.828 56.400 0.097 0.000 0.815 53 E CB 0.438 30.171 29.700 0.056 0.000 0.776 53 E HN -0.027 8.388 8.360 0.256 0.099 0.457 54 D N -5.172 115.282 120.400 0.089 0.000 2.594 54 D HA 0.154 4.772 4.640 -0.037 0.000 0.256 54 D C -0.396 175.843 176.300 -0.102 0.000 1.393 54 D CA -0.334 53.657 54.000 -0.015 0.000 0.797 54 D CB 1.870 42.667 40.800 -0.006 0.000 1.110 54 D HN -0.322 8.122 8.370 0.124 0.000 0.495 55 G N 1.563 110.351 108.800 -0.020 0.000 2.324 55 G HA2 -0.396 3.851 3.960 0.341 0.000 0.292 55 G HA3 -0.396 3.487 3.960 -0.354 -0.135 0.292 55 G C -0.745 174.172 174.900 0.028 0.000 1.079 55 G CA 0.759 45.835 45.100 -0.039 0.000 1.026 55 G HN -0.277 8.125 8.290 0.187 0.000 0.506 56 T N 1.058 115.665 114.554 0.088 0.000 2.733 56 T HA 0.024 4.386 4.350 0.020 0.000 0.294 56 T C -0.208 174.538 174.700 0.076 0.000 0.956 56 T CA -0.699 61.433 62.100 0.054 0.000 0.987 56 T CB 0.267 69.163 68.868 0.047 0.000 0.920 56 T HN -0.682 7.685 8.240 0.142 -0.042 0.470 57 E N 7.307 127.541 120.200 0.056 0.000 2.558 57 E HA -0.129 4.418 4.350 0.077 -0.151 0.255 57 E C -0.918 175.723 176.600 0.069 0.000 0.968 57 E CA 1.406 57.843 56.400 0.062 0.000 0.939 57 E CB 0.376 30.099 29.700 0.039 0.000 0.921 57 E HN 0.378 8.757 8.360 0.033 0.000 0.477 58 V N 6.951 126.916 119.914 0.086 0.000 2.876 58 V HA 0.379 4.557 4.120 0.096 0.000 0.312 58 V C -1.356 174.806 176.094 0.113 0.000 1.085 58 V CA -1.863 60.502 62.300 0.108 0.000 0.945 58 V CB 3.287 35.191 31.823 0.134 0.000 1.017 58 V HN 0.913 9.044 8.190 0.089 0.112 0.428 59 T N 3.365 117.994 114.554 0.125 0.000 2.589 59 T HA 0.332 4.726 4.350 0.073 0.000 0.261 59 T C -1.483 173.276 174.700 0.098 0.000 0.936 59 T CA -0.829 61.325 62.100 0.089 0.000 1.202 59 T CB 2.289 71.191 68.868 0.056 0.000 1.576 59 T HN -0.144 8.181 8.240 0.141 0.000 0.464 60 D N -2.260 118.165 120.400 0.041 0.000 2.328 60 D HA -0.001 4.624 4.640 -0.025 0.000 0.226 60 D C -0.272 176.062 176.300 0.057 0.000 1.066 60 D CA 1.131 55.139 54.000 0.013 0.000 0.861 60 D CB 0.139 40.923 40.800 -0.026 0.000 0.912 60 D HN -0.157 8.229 8.370 0.028 0.000 0.521 61 D N -2.908 117.539 120.400 0.079 0.000 2.498 61 D HA 0.087 4.767 4.640 0.066 0.000 0.223 61 D C -0.518 175.836 176.300 0.089 0.000 1.125 61 D CA 0.164 54.207 54.000 0.072 0.000 0.835 61 D CB 1.266 42.094 40.800 0.046 0.000 1.086 61 D HN -0.134 8.197 8.370 0.083 0.089 0.510 62 C N -0.360 119.009 119.300 0.115 0.000 3.386 62 C HA 0.164 4.667 4.460 0.071 0.000 0.279 62 C C -0.510 174.557 174.990 0.128 0.000 1.508 62 C CA -1.145 57.930 59.018 0.096 0.000 1.801 62 C CB 1.097 28.878 27.740 0.068 0.000 2.798 62 C HN -0.456 7.854 8.230 0.132 0.000 0.605 63 F N 2.959 122.921 119.950 0.020 0.000 2.149 63 F HA 0.131 4.675 4.527 0.028 0.000 0.294 63 F C -1.593 174.220 175.800 0.022 0.000 1.095 63 F CA 4.109 62.123 58.000 0.024 0.000 1.276 63 F CB -1.761 37.253 39.000 0.023 0.000 1.023 63 F HN -0.628 7.867 8.300 0.326 0.000 0.480 64 P HA -0.109 4.230 4.420 -0.135 0.000 0.225 64 P C 0.496 177.744 177.300 -0.087 0.000 1.148 64 P CA 1.311 64.421 63.100 0.017 0.000 0.779 64 P CB -0.772 31.045 31.700 0.195 0.000 0.780 65 G N -3.553 105.214 108.800 -0.055 0.000 2.498 65 G HA2 -0.191 3.752 3.960 -0.029 0.000 0.219 65 G HA3 -0.191 3.754 3.960 -0.025 0.000 0.219 65 G C -0.240 174.604 174.900 -0.094 0.000 1.119 65 G CA 0.157 45.227 45.100 -0.049 0.000 0.766 65 G HN 0.166 8.405 8.290 -0.008 0.046 0.552 66 L N 0.884 121.999 121.223 -0.179 0.000 2.399 66 L HA 0.302 4.576 4.340 -0.111 0.000 0.266 66 L C -1.757 175.005 176.870 -0.181 0.000 1.114 66 L CA -2.677 52.056 54.840 -0.178 0.000 0.804 66 L CB -0.394 41.519 42.059 -0.243 0.000 1.146 66 L HN -0.542 7.366 8.230 -0.258 0.167 0.451 67 P HA -0.022 4.354 4.420 -0.074 0.000 0.310 67 P C -1.151 176.085 177.300 -0.106 0.000 1.309 67 P CA -0.560 62.487 63.100 -0.089 0.000 0.753 67 P CB 0.589 32.255 31.700 -0.056 0.000 1.491 68 N N -1.161 117.502 118.700 -0.062 0.000 2.158 68 N HA -0.226 4.489 4.740 -0.042 0.000 0.248 68 N C -0.520 174.962 175.510 -0.046 0.000 1.258 68 N CA 0.760 53.784 53.050 -0.043 0.000 0.924 68 N CB -0.120 38.357 38.487 -0.016 0.000 0.982 68 N HN 0.033 8.386 8.380 -0.045 0.000 0.414 69 D N -1.671 118.723 120.400 -0.010 0.000 5.044 69 D HA -0.266 4.480 4.640 0.030 -0.087 0.263 69 D C -1.145 175.150 176.300 -0.008 0.000 1.567 69 D CA 1.086 55.090 54.000 0.007 0.000 1.204 69 D CB -1.550 39.257 40.800 0.011 0.000 1.347 69 D HN -0.048 8.321 8.370 -0.001 0.000 0.758 70 A N 0.549 123.351 122.820 -0.030 0.000 2.309 70 A HA 0.048 4.348 4.320 -0.034 0.000 0.290 70 A C -0.114 177.488 177.584 0.030 0.000 1.206 70 A CA -0.787 51.227 52.037 -0.038 0.000 0.850 70 A CB 0.998 19.907 19.000 -0.151 0.000 1.118 70 A HN -0.789 7.343 8.150 -0.037 -0.004 0.523 71 E N 4.650 124.882 120.200 0.054 0.000 2.026 71 E HA -0.303 4.081 4.350 0.058 0.000 0.249 71 E C -1.146 175.520 176.600 0.110 0.000 1.273 71 E CA 0.097 56.550 56.400 0.088 0.000 0.991 71 E CB -1.077 28.718 29.700 0.159 0.000 1.076 71 E HN 0.428 8.816 8.360 0.046 0.000 0.438 72 L N 4.561 125.843 121.223 0.099 0.000 2.312 72 L HA 0.054 4.468 4.340 0.123 0.000 0.287 72 L C -1.622 175.278 176.870 0.051 0.000 1.091 72 L CA -0.832 54.075 54.840 0.111 0.000 0.846 72 L CB 0.292 42.450 42.059 0.165 0.000 1.219 72 L HN 0.202 8.481 8.230 0.097 0.009 0.439 73 L N 5.239 126.483 121.223 0.035 0.000 2.439 73 L HA 0.751 5.254 4.340 -0.146 -0.250 0.261 73 L C -0.830 175.967 176.870 -0.122 0.000 1.153 73 L CA -1.149 53.642 54.840 -0.082 0.000 0.808 73 L CB 2.550 44.562 42.059 -0.079 0.000 1.126 73 L HN -0.259 8.029 8.230 0.096 0.000 0.460 74 L N 2.381 123.446 121.223 -0.263 0.000 2.331 74 L HA 0.042 4.241 4.340 -0.234 0.000 0.278 74 L C -1.293 175.473 176.870 -0.172 0.000 1.106 74 L CA 0.368 55.032 54.840 -0.294 0.000 0.824 74 L CB 0.929 42.647 42.059 -0.568 0.000 1.142 74 L HN -0.196 7.833 8.230 -0.334 0.000 0.443 75 L N 8.102 129.265 121.223 -0.100 0.000 2.596 75 L HA 0.419 4.727 4.340 -0.054 0.000 0.265 75 L C -2.054 174.799 176.870 -0.029 0.000 0.962 75 L CA -0.292 54.524 54.840 -0.041 0.000 0.891 75 L CB 3.423 45.497 42.059 0.025 0.000 1.248 75 L HN 0.261 8.435 8.230 -0.093 0.000 0.410 76 T N 2.083 116.616 114.554 -0.034 0.000 2.847 76 T HA 0.133 4.472 4.350 -0.019 0.000 0.279 76 T C 0.337 175.035 174.700 -0.003 0.000 0.984 76 T CA -2.142 59.947 62.100 -0.019 0.000 0.988 76 T CB 1.168 70.022 68.868 -0.023 0.000 1.040 76 T HN -0.189 8.023 8.240 -0.047 0.000 0.528 77 A N 0.852 123.672 122.820 0.000 0.000 3.051 77 A HA -0.202 4.123 4.320 0.008 0.000 0.275 77 A C -0.660 176.928 177.584 0.007 0.000 1.900 77 A CA 0.853 52.893 52.037 0.005 0.000 1.496 77 A CB -1.832 17.171 19.000 0.004 0.000 1.013 77 A HN 0.733 8.882 8.150 -0.002 0.000 0.611 78 G N 2.004 110.810 108.800 0.011 0.000 4.062 78 G HA2 -0.033 3.936 3.960 0.014 0.000 0.171 78 G HA3 -0.033 3.936 3.960 0.014 0.000 0.171 78 G C -0.804 174.109 174.900 0.023 0.000 0.858 78 G CA 0.489 45.598 45.100 0.015 0.000 0.924 78 G HN 0.385 8.645 8.290 0.012 0.037 0.359 79 E N 1.838 122.053 120.200 0.024 0.000 2.212 79 E HA 0.310 4.691 4.350 0.052 0.000 0.270 79 E C -1.495 175.140 176.600 0.059 0.000 0.956 79 E CA -0.962 55.464 56.400 0.043 0.000 0.825 79 E CB 2.216 31.934 29.700 0.031 0.000 1.167 79 E HN -0.467 7.902 8.360 0.015 0.000 0.400 80 T N -2.350 112.257 114.554 0.087 0.000 2.893 80 T HA 0.244 4.658 4.350 0.107 0.000 0.291 80 T C -0.855 173.979 174.700 0.224 0.000 1.028 80 T CA -1.446 60.718 62.100 0.106 0.000 0.995 80 T CB 2.207 71.091 68.868 0.028 0.000 1.051 80 T HN -0.044 8.253 8.240 0.095 0.000 0.470 81 W N 5.990 127.296 121.300 0.010 0.000 2.387 81 W HA 0.068 4.773 4.660 0.075 0.000 0.310 81 W C -0.515 176.028 176.519 0.040 0.000 1.181 81 W CA -1.034 56.339 57.345 0.047 0.000 1.333 81 W CB 0.928 30.420 29.460 0.053 0.000 1.286 81 W HN 0.299 8.663 8.180 0.308 0.000 0.455 82 H N 7.020 125.806 119.070 -0.472 0.000 2.325 82 H HA -0.403 3.900 4.556 -0.422 0.000 0.293 82 H C -0.321 174.246 175.328 -1.270 0.000 1.106 82 H CA 3.379 58.967 56.048 -0.765 0.000 1.247 82 H CB 0.496 29.899 29.762 -0.597 0.000 1.359 82 H HN 0.196 8.643 8.280 0.278 0.000 0.488 83 G N -5.837 101.447 108.800 -2.527 0.000 2.525 83 G HA2 -0.230 2.812 3.960 -1.607 0.000 0.685 83 G HA3 -0.230 3.247 3.960 -0.806 0.000 0.685 83 G C -1.762 172.719 174.900 -0.699 0.000 1.285 83 G CA -1.031 43.167 45.100 -1.503 0.000 0.849 83 G HN -0.740 4.725 8.290 -4.713 -0.003 0.653 84 Y N 1.950 122.123 120.300 -0.211 0.000 2.735 84 Y HA -0.373 4.212 4.550 0.057 0.000 0.367 84 Y C -0.643 175.199 175.900 -0.096 0.000 1.333 84 Y CA 1.238 59.299 58.100 -0.064 0.000 1.861 84 Y CB -0.688 37.731 38.460 -0.069 0.000 1.457 84 Y HN 0.117 8.479 8.280 0.137 0.000 0.457 85 V N 6.669 126.367 119.914 -0.361 0.000 2.785 85 V HA 0.066 4.073 4.120 -0.188 0.000 0.300 85 V C 0.237 176.109 176.094 -0.370 0.000 1.062 85 V CA -0.048 62.081 62.300 -0.286 0.000 1.029 85 V CB 1.339 33.021 31.823 -0.235 0.000 1.024 85 V HN -0.176 7.824 8.190 -0.316 0.000 0.477 86 S N 2.692 118.263 115.700 -0.215 0.000 2.562 86 S HA 0.051 4.374 4.470 -0.245 0.000 0.246 86 S C -1.335 173.200 174.600 -0.109 0.000 1.056 86 S CA 0.111 58.209 58.200 -0.169 0.000 1.042 86 S CB 0.022 63.182 63.200 -0.067 0.000 0.822 86 S HN 0.061 8.285 8.310 -0.143 0.000 0.465 87 D N 0.000 120.329 120.400 -0.119 0.000 6.856 87 D HA 0.000 4.602 4.640 -0.064 0.000 0.175 87 D CA 0.000 53.950 54.000 -0.084 0.000 0.868 87 D CB 0.000 40.746 40.800 -0.090 0.000 0.688 87 D HN 0.000 8.207 8.370 -0.153 0.072 0.683