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 1qfn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQTVIFGRSG CPYSVRAKDL AEKLSNERDD FQYQYVDIRA EGITKEDLQQ DATA SEQUENCE KAGKPVETVP QIFVDQQHIG GYTDFAAWVK ENLDA 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 4.461 4.480 -0.032 0.000 0.227 1 M C 0.000 176.166 176.300 -0.224 0.000 1.140 1 M CA 0.000 55.258 55.300 -0.070 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 Q N 3.022 122.701 119.800 -0.201 0.000 2.333 2 Q HA 0.687 5.046 4.340 -0.264 -0.177 0.268 2 Q C -0.746 175.132 176.000 -0.203 0.000 1.007 2 Q CA -1.108 54.569 55.803 -0.211 0.000 0.810 2 Q CB 3.830 32.504 28.738 -0.107 0.000 1.264 2 Q HN 0.834 9.375 8.270 -0.123 -0.345 0.452 3 T N 7.695 122.106 114.554 -0.239 0.000 2.815 3 T HA 0.550 5.072 4.350 0.002 -0.171 0.289 3 T C -1.578 173.132 174.700 0.017 0.000 1.000 3 T CA -0.220 61.847 62.100 -0.055 0.000 0.958 3 T CB 1.094 70.014 68.868 0.088 0.000 0.944 3 T HN 0.952 9.004 8.240 -0.314 0.000 0.442 4 V N 8.609 128.537 119.914 0.023 0.000 2.459 4 V HA 0.612 4.854 4.120 -0.124 -0.197 0.295 4 V C -1.622 174.406 176.094 -0.109 0.000 1.029 4 V CA -1.062 61.179 62.300 -0.098 0.000 0.874 4 V CB 1.903 33.619 31.823 -0.178 0.000 0.985 4 V HN 1.146 9.280 8.190 0.092 0.111 0.438 5 I N 5.534 125.967 120.570 -0.229 0.000 2.436 5 I HA 0.264 4.458 4.170 0.040 0.000 0.289 5 I C -1.639 174.331 176.117 -0.246 0.000 1.010 5 I CA -0.741 60.506 61.300 -0.088 0.000 1.098 5 I CB 2.578 40.620 38.000 0.069 0.000 1.266 5 I HN 0.980 9.054 8.210 -0.226 0.000 0.434 6 F N 7.494 127.559 119.950 0.191 0.000 2.303 6 F HA 0.557 5.389 4.527 0.152 -0.214 0.368 6 F C 0.363 176.282 175.800 0.199 0.000 1.105 6 F CA -2.034 56.070 58.000 0.174 0.000 1.153 6 F CB 0.084 39.170 39.000 0.143 0.000 1.362 6 F HN 0.234 8.737 8.300 0.338 0.000 0.511 7 G N 5.270 114.309 108.800 0.398 0.000 2.756 7 G HA2 -0.341 3.865 3.960 0.410 0.000 0.272 7 G HA3 -0.341 3.767 3.960 0.248 0.000 0.272 7 G C -0.211 174.781 174.900 0.153 0.000 1.128 7 G CA -0.158 45.139 45.100 0.328 0.000 1.145 7 G HN 0.719 9.271 8.290 0.436 0.000 0.545 8 R N 2.029 122.489 120.500 -0.068 0.000 2.064 8 R HA -0.283 3.910 4.340 -0.244 0.000 0.228 8 R C 0.671 176.855 176.300 -0.193 0.000 1.144 8 R CA 2.255 58.110 56.100 -0.409 0.000 0.932 8 R CB 0.254 29.826 30.300 -1.214 0.000 0.833 8 R HN 0.285 8.654 8.270 0.165 0.000 0.429 9 S N 0.597 116.237 115.700 -0.100 0.000 3.944 9 S HA -0.272 4.186 4.470 -0.021 0.000 0.215 9 S C -0.419 174.212 174.600 0.051 0.000 1.220 9 S CA 1.117 59.332 58.200 0.025 0.000 0.950 9 S CB -1.057 62.224 63.200 0.134 0.000 1.615 9 S HN -0.432 7.820 8.310 -0.097 0.000 0.466 10 G N 0.330 109.141 108.800 0.018 0.000 4.276 10 G HA2 0.181 4.155 3.960 0.023 0.000 0.178 10 G HA3 0.181 4.166 3.960 0.042 0.000 0.178 10 G C -1.826 173.075 174.900 0.003 0.000 0.785 10 G CA 0.126 45.240 45.100 0.023 0.000 0.853 10 G HN -0.146 8.090 8.290 -0.013 0.046 0.428 11 C N -1.705 117.590 119.300 -0.008 0.000 3.181 11 C HA 0.637 5.076 4.460 -0.035 0.000 0.362 11 C C -1.735 173.245 174.990 -0.017 0.000 1.125 11 C CA -2.578 56.427 59.018 -0.022 0.000 1.265 11 C CB 0.164 27.894 27.740 -0.016 0.000 1.632 11 C HN -0.631 7.592 8.230 -0.011 0.000 0.525 12 P HA -0.178 4.243 4.420 0.001 0.000 0.217 12 P C 0.520 177.895 177.300 0.125 0.000 1.150 12 P CA 1.928 65.043 63.100 0.025 0.000 0.832 12 P CB 0.285 31.991 31.700 0.010 0.000 0.787 13 Y N -2.270 117.938 120.300 -0.154 0.000 2.242 13 Y HA -0.174 4.162 4.550 -0.357 0.000 0.291 13 Y C 2.896 178.686 175.900 -0.184 0.000 1.137 13 Y CA 0.553 58.510 58.100 -0.237 0.000 1.181 13 Y CB -1.133 37.195 38.460 -0.220 0.000 0.989 13 Y HN 0.060 8.413 8.280 0.121 0.000 0.527 14 S N -0.395 115.333 115.700 0.046 0.000 2.368 14 S HA -0.426 4.058 4.470 0.022 0.000 0.225 14 S C 1.842 176.410 174.600 -0.053 0.000 1.030 14 S CA 3.417 61.622 58.200 0.007 0.000 0.999 14 S CB -0.421 62.792 63.200 0.023 0.000 0.844 14 S HN -0.261 8.092 8.310 0.071 0.000 0.459 15 V N 2.459 122.331 119.914 -0.070 0.000 2.255 15 V HA -0.519 3.503 4.120 -0.163 0.000 0.247 15 V C 1.461 177.500 176.094 -0.092 0.000 1.051 15 V CA 4.662 66.898 62.300 -0.107 0.000 1.018 15 V CB -0.479 31.293 31.823 -0.086 0.000 0.641 15 V HN -0.223 7.943 8.190 -0.041 0.000 0.445 16 R N -0.892 119.558 120.500 -0.083 0.000 2.103 16 R HA -0.471 3.852 4.340 -0.029 0.000 0.242 16 R C 2.121 178.454 176.300 0.056 0.000 1.142 16 R CA 3.761 59.820 56.100 -0.069 0.000 0.960 16 R CB -0.189 29.932 30.300 -0.298 0.000 0.858 16 R HN 0.138 8.363 8.270 -0.075 0.000 0.439 17 A N -1.415 121.423 122.820 0.030 0.000 1.877 17 A HA -0.266 4.137 4.320 0.139 0.000 0.216 17 A C 1.821 179.311 177.584 -0.156 0.000 1.186 17 A CA 3.189 55.240 52.037 0.023 0.000 0.620 17 A CB -0.993 18.020 19.000 0.023 0.000 0.822 17 A HN -0.040 8.075 8.150 -0.060 0.000 0.443 18 K N -1.338 118.975 120.400 -0.144 0.000 2.009 18 K HA -0.387 3.830 4.320 -0.172 0.000 0.210 18 K C 2.026 178.459 176.600 -0.279 0.000 1.049 18 K CA 3.355 59.528 56.287 -0.189 0.000 0.929 18 K CB -0.185 32.206 32.500 -0.181 0.000 0.714 18 K HN -0.239 7.946 8.250 -0.108 0.000 0.440 19 D N -0.233 120.042 120.400 -0.207 0.000 2.133 19 D HA -0.290 4.203 4.640 -0.246 0.000 0.195 19 D C 2.671 178.879 176.300 -0.155 0.000 0.997 19 D CA 4.149 58.039 54.000 -0.182 0.000 0.840 19 D CB -0.251 40.492 40.800 -0.096 0.000 0.947 19 D HN 0.240 8.410 8.370 -0.155 0.107 0.452 20 L N -1.626 119.536 121.223 -0.102 0.000 2.013 20 L HA -0.380 3.969 4.340 0.014 0.000 0.212 20 L C 1.909 178.772 176.870 -0.011 0.000 1.073 20 L CA 3.756 58.577 54.840 -0.031 0.000 0.753 20 L CB -0.793 41.273 42.059 0.012 0.000 0.890 20 L HN 0.012 8.199 8.230 -0.073 0.000 0.432 21 A N -2.386 120.289 122.820 -0.240 0.000 1.877 21 A HA -0.355 4.169 4.320 0.340 0.000 0.216 21 A C 2.331 179.906 177.584 -0.015 0.000 1.186 21 A CA 3.128 55.166 52.037 0.002 0.000 0.620 21 A CB -1.095 17.872 19.000 -0.054 0.000 0.822 21 A HN -0.536 7.376 8.150 -0.395 0.000 0.443 22 E N -0.686 119.229 120.200 -0.475 0.000 2.058 22 E HA -0.500 3.492 4.350 -0.596 0.000 0.194 22 E C 2.075 178.588 176.600 -0.145 0.000 0.997 22 E CA 3.128 59.183 56.400 -0.575 0.000 0.801 22 E CB -0.179 29.023 29.700 -0.829 0.000 0.746 22 E HN -0.186 7.837 8.360 -0.563 0.000 0.450 23 K N -0.681 119.649 120.400 -0.116 0.000 2.032 23 K HA -0.282 4.013 4.320 -0.042 0.000 0.209 23 K C 2.410 178.978 176.600 -0.054 0.000 1.048 23 K CA 2.868 59.121 56.287 -0.057 0.000 0.927 23 K CB -0.232 32.240 32.500 -0.047 0.000 0.712 23 K HN 0.071 8.116 8.250 -0.159 0.110 0.441 24 L N -0.535 120.630 121.223 -0.097 0.000 2.056 24 L HA -0.242 3.978 4.340 -0.201 0.000 0.207 24 L C 2.030 178.829 176.870 -0.118 0.000 1.078 24 L CA 2.748 57.441 54.840 -0.246 0.000 0.749 24 L CB -0.243 41.469 42.059 -0.579 0.000 0.901 24 L HN -0.135 8.056 8.230 -0.066 0.000 0.433 25 S N -1.607 114.166 115.700 0.123 0.000 2.383 25 S HA -0.363 4.569 4.470 0.513 -0.154 0.229 25 S C 1.139 175.858 174.600 0.198 0.000 1.030 25 S CA 2.951 61.371 58.200 0.366 0.000 1.002 25 S CB -0.064 63.453 63.200 0.529 0.000 0.829 25 S HN 0.192 8.558 8.310 0.093 0.000 0.467 26 N N -0.126 118.639 118.700 0.108 0.000 2.106 26 N HA -0.183 4.608 4.740 0.085 0.000 0.188 26 N C 1.617 177.154 175.510 0.045 0.000 1.029 26 N CA 2.471 55.562 53.050 0.068 0.000 0.848 26 N CB 0.253 38.761 38.487 0.036 0.000 1.007 26 N HN -0.333 8.095 8.380 0.079 0.000 0.423 27 E N -0.942 119.267 120.200 0.015 0.000 2.153 27 E HA -0.194 4.151 4.350 -0.008 0.000 0.194 27 E C 0.305 176.911 176.600 0.010 0.000 0.988 27 E CA 1.951 58.346 56.400 -0.008 0.000 0.811 27 E CB 0.720 30.388 29.700 -0.054 0.000 0.746 27 E HN -0.484 7.876 8.360 0.001 0.000 0.466 28 R N -4.166 116.363 120.500 0.048 0.000 2.987 28 R HA 0.142 4.513 4.340 0.051 0.000 0.248 28 R C -1.705 174.664 176.300 0.116 0.000 1.264 28 R CA -0.952 55.194 56.100 0.076 0.000 1.026 28 R CB 1.616 31.969 30.300 0.089 0.000 1.286 28 R HN -0.558 7.724 8.270 0.060 0.024 0.483 29 D N -3.216 117.253 120.400 0.116 0.000 2.457 29 D HA 0.062 4.766 4.640 0.107 0.000 0.254 29 D C 0.422 176.793 176.300 0.118 0.000 1.097 29 D CA 0.421 54.484 54.000 0.105 0.000 0.870 29 D CB 0.228 41.069 40.800 0.070 0.000 1.253 29 D HN -0.056 8.377 8.370 0.105 0.000 0.500 30 D N -1.036 119.447 120.400 0.139 0.000 2.178 30 D HA -0.217 4.483 4.640 0.099 0.000 0.202 30 D C -0.786 175.620 176.300 0.178 0.000 0.974 30 D CA 0.991 55.077 54.000 0.144 0.000 0.841 30 D CB -0.714 40.178 40.800 0.154 0.000 0.953 30 D HN 0.173 8.625 8.370 0.138 0.000 0.478 31 F N 2.103 122.117 119.950 0.107 0.000 2.335 31 F HA 0.205 4.943 4.527 0.159 -0.116 0.365 31 F C -2.206 173.687 175.800 0.155 0.000 1.122 31 F CA -1.094 56.996 58.000 0.150 0.000 1.151 31 F CB 0.355 39.463 39.000 0.180 0.000 1.282 31 F HN -0.499 8.019 8.300 0.364 0.000 0.513 32 Q N 8.828 128.536 119.800 -0.153 0.000 2.257 32 Q HA 0.339 4.732 4.340 0.088 0.000 0.255 32 Q C -1.598 174.316 176.000 -0.143 0.000 0.920 32 Q CA -1.480 54.282 55.803 -0.069 0.000 0.927 32 Q CB 2.438 31.129 28.738 -0.078 0.000 1.229 32 Q HN 0.746 8.841 8.270 -0.291 0.000 0.433 33 Y N 4.393 124.668 120.300 -0.043 0.000 2.393 33 Y HA 0.803 5.503 4.550 -0.060 -0.185 0.341 33 Y C -1.771 174.123 175.900 -0.011 0.000 0.988 33 Y CA -2.368 55.740 58.100 0.014 0.000 1.078 33 Y CB 2.508 41.085 38.460 0.195 0.000 1.203 33 Y HN 0.284 8.651 8.280 0.146 0.000 0.453 34 Q N 6.984 126.708 119.800 -0.127 0.000 2.337 34 Q HA 0.374 4.464 4.340 -0.416 0.000 0.270 34 Q C -2.515 173.436 176.000 -0.082 0.000 1.043 34 Q CA -1.693 53.962 55.803 -0.247 0.000 0.794 34 Q CB 4.809 33.421 28.738 -0.211 0.000 1.281 34 Q HN 0.876 9.075 8.270 0.060 0.108 0.446 35 Y N 6.934 127.105 120.300 -0.215 0.000 2.328 35 Y HA 0.456 5.054 4.550 -0.148 -0.137 0.337 35 Y C -1.225 174.556 175.900 -0.200 0.000 0.966 35 Y CA -2.190 55.827 58.100 -0.138 0.000 1.136 35 Y CB 1.075 39.540 38.460 0.008 0.000 1.170 35 Y HN 0.337 8.509 8.280 -0.181 0.000 0.470 36 V N 9.084 128.544 119.914 -0.756 0.000 2.407 36 V HA 0.256 3.957 4.120 -0.698 0.000 0.291 36 V C -1.142 174.663 176.094 -0.480 0.000 1.018 36 V CA -1.907 59.976 62.300 -0.695 0.000 0.842 36 V CB 2.868 34.366 31.823 -0.541 0.000 0.996 36 V HN 0.783 8.750 8.190 -0.372 0.000 0.426 37 D N 6.460 126.584 120.400 -0.460 0.000 2.400 37 D HA -0.124 4.666 4.640 0.250 0.000 0.238 37 D C -0.563 175.800 176.300 0.105 0.000 1.157 37 D CA 1.309 55.309 54.000 0.001 0.000 0.889 37 D CB 0.642 41.472 40.800 0.050 0.000 1.199 37 D HN 0.158 8.212 8.370 -0.527 0.000 0.436 38 I N -2.869 117.803 120.570 0.170 0.000 3.873 38 I HA 0.042 4.288 4.170 0.127 0.000 0.284 38 I C 0.335 176.512 176.117 0.100 0.000 1.186 38 I CA 1.103 62.492 61.300 0.149 0.000 1.362 38 I CB 0.844 38.961 38.000 0.195 0.000 1.432 38 I HN -0.233 8.100 8.210 0.205 0.000 0.454 39 R N 3.281 123.842 120.500 0.102 0.000 2.081 39 R HA -0.328 4.049 4.340 0.061 0.000 0.235 39 R C 1.444 177.779 176.300 0.058 0.000 1.131 39 R CA 3.293 59.437 56.100 0.073 0.000 0.960 39 R CB -0.508 29.835 30.300 0.071 0.000 0.856 39 R HN 0.252 8.600 8.270 0.130 0.000 0.436 40 A N -1.395 121.464 122.820 0.064 0.000 1.841 40 A HA -0.128 4.215 4.320 0.038 0.000 0.214 40 A C 0.479 178.081 177.584 0.030 0.000 1.195 40 A CA 2.120 54.183 52.037 0.044 0.000 0.611 40 A CB -0.794 18.234 19.000 0.047 0.000 0.835 40 A HN 0.142 8.344 8.150 0.086 0.000 0.443 41 E N -1.644 118.573 120.200 0.030 0.000 2.401 41 E HA -0.217 4.136 4.350 0.006 0.000 0.199 41 E C 0.966 177.579 176.600 0.020 0.000 1.023 41 E CA 0.459 56.870 56.400 0.018 0.000 0.859 41 E CB -0.388 29.325 29.700 0.022 0.000 0.780 41 E HN -0.314 8.070 8.360 0.040 0.000 0.523 42 G N -2.939 105.877 108.800 0.027 0.000 2.136 42 G HA2 -0.439 3.534 3.960 0.022 0.000 0.242 42 G HA3 -0.439 3.529 3.960 0.014 0.000 0.242 42 G C -0.361 174.552 174.900 0.022 0.000 0.989 42 G CA 0.251 45.363 45.100 0.021 0.000 0.682 42 G HN -0.454 7.783 8.290 0.035 0.074 0.522 43 I N -0.721 119.869 120.570 0.033 0.000 2.664 43 I HA 0.147 4.325 4.170 0.013 0.000 0.308 43 I C -1.933 174.208 176.117 0.041 0.000 0.984 43 I CA -1.356 59.962 61.300 0.030 0.000 1.213 43 I CB 1.563 39.585 38.000 0.037 0.000 1.379 43 I HN -0.141 7.999 8.210 0.046 0.097 0.501 44 T N 0.412 114.982 114.554 0.028 0.000 2.816 44 T HA 0.201 4.581 4.350 0.050 0.000 0.299 44 T C -0.618 174.100 174.700 0.030 0.000 1.230 44 T CA -2.110 60.010 62.100 0.034 0.000 1.007 44 T CB 1.772 70.654 68.868 0.023 0.000 1.289 44 T HN -0.226 8.019 8.240 0.009 0.000 0.508 45 K N 3.739 124.164 120.400 0.040 0.000 2.211 45 K HA -0.296 4.055 4.320 0.051 0.000 0.204 45 K C 0.767 177.377 176.600 0.016 0.000 1.047 45 K CA 3.328 59.638 56.287 0.039 0.000 0.935 45 K CB -0.511 32.018 32.500 0.048 0.000 0.728 45 K HN 0.558 8.834 8.250 0.042 0.000 0.452 46 E N -1.335 118.870 120.200 0.008 0.000 2.106 46 E HA -0.286 4.061 4.350 -0.005 0.000 0.192 46 E C 1.872 178.466 176.600 -0.010 0.000 0.984 46 E CA 3.528 59.926 56.400 -0.002 0.000 0.806 46 E CB -0.340 29.360 29.700 -0.000 0.000 0.750 46 E HN -0.432 7.914 8.360 0.013 0.022 0.458 47 D N 0.396 120.787 120.400 -0.014 0.000 2.085 47 D HA -0.213 4.410 4.640 -0.029 0.000 0.199 47 D C 1.848 178.122 176.300 -0.042 0.000 0.981 47 D CA 2.766 56.747 54.000 -0.032 0.000 0.834 47 D CB 0.297 41.073 40.800 -0.040 0.000 0.992 47 D HN -0.730 7.543 8.370 -0.007 0.093 0.457 48 L N -0.845 120.353 121.223 -0.042 0.000 2.013 48 L HA -0.480 3.817 4.340 -0.072 0.000 0.212 48 L C 2.147 179.033 176.870 0.026 0.000 1.073 48 L CA 2.973 57.803 54.840 -0.015 0.000 0.753 48 L CB -0.137 41.938 42.059 0.028 0.000 0.890 48 L HN -0.182 8.030 8.230 -0.031 0.000 0.432 49 Q N -2.155 117.637 119.800 -0.014 0.000 2.135 49 Q HA -0.421 3.933 4.340 -0.124 -0.088 0.204 49 Q C 2.133 178.102 176.000 -0.051 0.000 0.981 49 Q CA 2.777 58.543 55.803 -0.061 0.000 0.856 49 Q CB -0.606 28.100 28.738 -0.054 0.000 0.902 49 Q HN -0.162 8.104 8.270 -0.007 0.000 0.425 50 Q N -0.153 119.631 119.800 -0.026 0.000 1.993 50 Q HA -0.288 4.038 4.340 -0.023 0.000 0.202 50 Q C 3.131 179.131 176.000 -0.001 0.000 0.984 50 Q CA 2.618 58.410 55.803 -0.018 0.000 0.837 50 Q CB -0.279 28.448 28.738 -0.017 0.000 0.902 50 Q HN -0.604 7.653 8.270 -0.023 0.000 0.423 51 K N -0.245 120.164 120.400 0.015 0.000 2.044 51 K HA -0.313 4.029 4.320 0.036 0.000 0.210 51 K C 1.806 178.493 176.600 0.145 0.000 1.049 51 K CA 2.527 58.850 56.287 0.060 0.000 0.927 51 K CB -0.260 32.252 32.500 0.021 0.000 0.713 51 K HN -0.452 7.796 8.250 -0.003 0.000 0.443 52 A N -4.282 118.627 122.820 0.149 0.000 2.067 52 A HA -0.135 4.244 4.320 0.099 0.000 0.219 52 A C 0.499 178.041 177.584 -0.070 0.000 1.158 52 A CA 0.965 53.007 52.037 0.008 0.000 0.661 52 A CB 0.227 19.073 19.000 -0.257 0.000 0.801 52 A HN -0.173 8.054 8.150 0.128 0.000 0.452 53 G N -3.398 105.371 108.800 -0.052 0.000 2.179 53 G HA2 -0.322 3.618 3.960 -0.033 0.000 0.260 53 G HA3 -0.322 3.614 3.960 -0.039 0.000 0.260 53 G C -0.422 174.429 174.900 -0.082 0.000 0.977 53 G CA 0.321 45.389 45.100 -0.052 0.000 0.641 53 G HN -0.316 7.797 8.290 -0.031 0.158 0.533 54 K N 1.143 121.461 120.400 -0.137 0.000 2.426 54 K HA 0.527 4.786 4.320 -0.101 0.000 0.254 54 K C -2.784 173.731 176.600 -0.142 0.000 0.936 54 K CA -3.686 52.513 56.287 -0.148 0.000 0.801 54 K CB 1.635 34.008 32.500 -0.212 0.000 1.139 54 K HN -0.637 7.435 8.250 -0.172 0.074 0.424 55 P HA -0.111 4.432 4.420 -0.059 -0.158 0.259 55 P C -1.062 176.196 177.300 -0.071 0.000 1.211 55 P CA -0.054 63.007 63.100 -0.066 0.000 0.810 55 P CB -0.303 31.372 31.700 -0.041 0.000 0.815 56 V N 1.012 120.884 119.914 -0.070 0.000 2.716 56 V HA 0.137 4.236 4.120 -0.036 0.000 0.304 56 V C -0.622 175.471 176.094 -0.002 0.000 1.053 56 V CA -1.926 60.351 62.300 -0.038 0.000 0.984 56 V CB 2.534 34.341 31.823 -0.027 0.000 1.021 56 V HN -0.312 7.837 8.190 -0.069 0.000 0.467 57 E N 1.575 121.786 120.200 0.018 0.000 2.306 57 E HA 0.150 4.510 4.350 0.018 0.000 0.201 57 E C -0.470 176.154 176.600 0.039 0.000 0.874 57 E CA 0.725 57.140 56.400 0.024 0.000 0.972 57 E CB 1.803 31.515 29.700 0.021 0.000 0.957 57 E HN 0.530 8.904 8.360 0.023 0.000 0.492 58 T N -5.900 108.687 114.554 0.055 0.000 2.716 58 T HA 0.164 4.550 4.350 0.060 0.000 0.286 58 T C -1.262 173.494 174.700 0.094 0.000 1.052 58 T CA -1.855 60.285 62.100 0.067 0.000 1.024 58 T CB 2.244 71.148 68.868 0.061 0.000 1.349 58 T HN -0.587 7.688 8.240 0.058 0.000 0.525 59 V N -4.184 115.789 119.914 0.098 0.000 2.834 59 V HA 0.341 4.539 4.120 0.129 0.000 0.301 59 V C -0.907 175.259 176.094 0.121 0.000 1.066 59 V CA -2.725 59.643 62.300 0.114 0.000 1.052 59 V CB -0.659 31.226 31.823 0.104 0.000 1.021 59 V HN 0.006 8.246 8.190 0.085 0.000 0.480 60 P HA 0.185 4.670 4.420 0.109 0.000 0.276 60 P C -1.703 175.675 177.300 0.131 0.000 1.252 60 P CA -0.592 62.576 63.100 0.114 0.000 0.802 60 P CB 1.405 33.166 31.700 0.101 0.000 1.035 61 Q N -1.281 118.609 119.800 0.151 0.000 3.300 61 Q HA 0.289 4.737 4.340 0.180 0.000 0.271 61 Q C -1.636 174.539 176.000 0.290 0.000 0.926 61 Q CA -0.993 54.946 55.803 0.227 0.000 0.788 61 Q CB 0.376 29.295 28.738 0.302 0.000 1.385 61 Q HN 0.342 8.696 8.270 0.141 0.000 0.424 62 I N 0.798 121.411 120.570 0.073 0.000 2.607 62 I HA 0.664 5.181 4.170 0.315 -0.159 0.305 62 I C -1.381 174.745 176.117 0.014 0.000 0.995 62 I CA -0.970 60.399 61.300 0.114 0.000 1.148 62 I CB 3.561 41.543 38.000 -0.030 0.000 1.323 62 I HN 0.622 8.691 8.210 -0.056 0.107 0.461 63 F N 3.896 123.836 119.950 -0.017 0.000 2.540 63 F HA 0.656 5.358 4.527 -0.076 -0.221 0.317 63 F C -1.215 174.571 175.800 -0.023 0.000 1.104 63 F CA -1.652 56.345 58.000 -0.005 0.000 0.913 63 F CB 3.532 42.616 39.000 0.140 0.000 1.170 63 F HN 0.876 9.422 8.300 0.410 0.000 0.450 64 V N 1.238 121.205 119.914 0.089 0.000 2.604 64 V HA 0.316 4.567 4.120 0.015 -0.122 0.305 64 V C 0.376 176.474 176.094 0.007 0.000 1.043 64 V CA -1.653 60.643 62.300 -0.007 0.000 0.888 64 V CB 2.071 33.778 31.823 -0.194 0.000 0.995 64 V HN 0.923 9.136 8.190 0.039 0.000 0.429 65 D N 10.196 130.594 120.400 -0.003 0.000 2.720 65 D HA -0.406 4.289 4.640 -0.002 -0.056 0.229 65 D C -0.441 175.893 176.300 0.057 0.000 1.198 65 D CA 1.736 55.745 54.000 0.014 0.000 0.639 65 D CB -0.702 40.106 40.800 0.012 0.000 1.003 65 D HN 0.744 8.990 8.370 -0.038 0.101 0.411 66 Q N -9.031 110.829 119.800 0.101 0.000 2.305 66 Q HA -0.569 3.869 4.340 0.163 0.000 0.203 66 Q C -1.154 175.029 176.000 0.304 0.000 0.663 66 Q CA 1.685 57.586 55.803 0.163 0.000 1.389 66 Q CB -2.436 26.357 28.738 0.091 0.000 1.566 66 Q HN 0.543 8.853 8.270 0.089 0.014 0.755 67 Q N -0.606 119.343 119.800 0.248 0.000 2.245 67 Q HA 0.124 4.579 4.340 0.191 0.000 0.256 67 Q C -1.227 174.771 176.000 -0.002 0.000 0.942 67 Q CA -1.731 54.168 55.803 0.160 0.000 0.896 67 Q CB 2.389 31.154 28.738 0.045 0.000 1.272 67 Q HN -0.328 7.853 8.270 0.168 0.191 0.442 68 H N 7.339 126.110 119.070 -0.499 0.000 3.004 68 H HA -0.186 3.546 4.556 -1.587 -0.127 0.316 68 H C -1.043 174.053 175.328 -0.387 0.000 1.014 68 H CA 1.435 56.912 56.048 -0.951 0.000 1.454 68 H CB -0.055 29.129 29.762 -0.962 0.000 1.472 68 H HN 0.337 8.530 8.280 -0.145 0.000 0.571 69 I N 7.875 128.131 120.570 -0.524 0.000 2.560 69 I HA 0.178 4.277 4.170 -0.118 0.000 0.278 69 I C -0.529 175.402 176.117 -0.310 0.000 1.089 69 I CA -1.582 59.562 61.300 -0.260 0.000 1.086 69 I CB 1.362 39.247 38.000 -0.192 0.000 1.202 69 I HN 0.059 7.658 8.210 -0.832 0.111 0.471 70 G N 5.446 114.126 108.800 -0.199 0.000 2.900 70 G HA2 -0.446 3.520 3.960 0.010 0.000 0.255 70 G HA3 -0.446 3.556 3.960 0.070 0.000 0.255 70 G C -0.165 174.705 174.900 -0.049 0.000 1.105 70 G CA 2.515 47.580 45.100 -0.057 0.000 0.735 70 G HN 0.342 8.618 8.290 -0.025 0.000 0.652 71 G N -1.671 107.146 108.800 0.029 0.000 2.217 71 G HA2 -0.215 3.719 3.960 -0.043 0.000 0.173 71 G HA3 -0.215 3.752 3.960 0.012 0.000 0.173 71 G C -0.865 174.121 174.900 0.145 0.000 1.324 71 G CA -0.372 44.748 45.100 0.033 0.000 1.225 71 G HN -0.711 7.620 8.290 0.068 0.000 0.494 72 Y N 2.188 122.481 120.300 -0.012 0.000 2.108 72 Y HA -0.497 4.070 4.550 0.028 0.000 0.274 72 Y C 1.442 177.383 175.900 0.069 0.000 1.229 72 Y CA 4.256 62.362 58.100 0.010 0.000 1.129 72 Y CB -0.102 38.313 38.460 -0.074 0.000 0.946 72 Y HN 0.347 8.728 8.280 0.168 0.000 0.509 73 T N -1.934 112.730 114.554 0.183 0.000 2.614 73 T HA -0.395 3.992 4.350 0.062 0.000 0.263 73 T C 2.474 177.231 174.700 0.094 0.000 1.055 73 T CA 4.012 66.179 62.100 0.110 0.000 1.162 73 T CB -0.891 68.059 68.868 0.137 0.000 0.863 73 T HN -0.114 8.268 8.240 0.260 0.014 0.414 74 D N 1.413 121.891 120.400 0.131 0.000 2.084 74 D HA -0.239 4.471 4.640 0.117 0.000 0.194 74 D C 2.329 178.766 176.300 0.229 0.000 0.990 74 D CA 3.502 57.588 54.000 0.143 0.000 0.826 74 D CB -0.059 40.804 40.800 0.105 0.000 0.971 74 D HN -0.647 7.805 8.370 0.136 0.000 0.453 75 F N 0.269 120.269 119.950 0.082 0.000 2.091 75 F HA -0.468 4.267 4.527 0.348 0.000 0.299 75 F C 1.158 177.044 175.800 0.144 0.000 1.103 75 F CA 3.729 61.839 58.000 0.182 0.000 1.228 75 F CB -0.034 39.027 39.000 0.102 0.000 0.984 75 F HN 0.346 8.748 8.300 0.351 0.108 0.477 76 A N -1.652 121.254 122.820 0.144 0.000 1.865 76 A HA -0.477 3.807 4.320 -0.060 0.000 0.217 76 A C 1.693 179.257 177.584 -0.034 0.000 1.191 76 A CA 3.279 55.289 52.037 -0.044 0.000 0.623 76 A CB -1.178 17.694 19.000 -0.213 0.000 0.826 76 A HN -0.224 7.996 8.150 0.117 0.000 0.444 77 A N -1.532 121.298 122.820 0.017 0.000 1.908 77 A HA -0.283 4.029 4.320 -0.013 0.000 0.218 77 A C 1.755 179.364 177.584 0.043 0.000 1.181 77 A CA 2.817 54.869 52.037 0.025 0.000 0.627 77 A CB -0.761 18.271 19.000 0.054 0.000 0.818 77 A HN -0.532 7.640 8.150 0.037 0.000 0.445 78 W N -0.428 120.807 121.300 -0.109 0.000 2.354 78 W HA -0.391 4.207 4.660 -0.103 0.000 0.315 78 W C 1.689 178.083 176.519 -0.208 0.000 1.206 78 W CA 3.952 61.207 57.345 -0.149 0.000 1.290 78 W CB 0.116 29.472 29.460 -0.174 0.000 1.152 78 W HN 0.117 8.339 8.180 0.247 0.106 0.489 79 V N -0.329 119.316 119.914 -0.449 0.000 2.282 79 V HA -0.734 2.839 4.120 -0.911 0.000 0.249 79 V C 1.922 177.783 176.094 -0.389 0.000 1.057 79 V CA 5.162 67.114 62.300 -0.579 0.000 1.032 79 V CB -0.447 31.137 31.823 -0.399 0.000 0.645 79 V HN 0.314 8.307 8.190 -0.143 0.110 0.447 80 K N 0.197 120.454 120.400 -0.239 0.000 2.044 80 K HA -0.372 4.091 4.320 -0.165 -0.242 0.210 80 K C 2.757 179.253 176.600 -0.173 0.000 1.049 80 K CA 3.281 59.466 56.287 -0.170 0.000 0.927 80 K CB -0.238 32.196 32.500 -0.110 0.000 0.713 80 K HN 0.168 8.304 8.250 -0.191 0.000 0.443 81 E N -2.885 117.207 120.200 -0.180 0.000 2.401 81 E HA -0.210 4.072 4.350 -0.114 0.000 0.199 81 E C 1.111 177.577 176.600 -0.223 0.000 1.023 81 E CA 2.285 58.587 56.400 -0.163 0.000 0.859 81 E CB -0.317 29.313 29.700 -0.116 0.000 0.780 81 E HN -0.259 8.000 8.360 -0.169 0.000 0.523 82 N N -2.134 116.370 118.700 -0.326 0.000 2.513 82 N HA -0.099 4.489 4.740 -0.253 0.000 0.196 82 N C 1.691 177.061 175.510 -0.233 0.000 1.041 82 N CA 2.399 55.257 53.050 -0.320 0.000 0.916 82 N CB 1.584 39.766 38.487 -0.509 0.000 1.172 82 N HN -0.427 7.534 8.380 -0.369 0.197 0.444 83 L N -1.557 119.523 121.223 -0.239 0.000 2.270 83 L HA -0.032 4.212 4.340 -0.161 0.000 0.210 83 L C 1.290 178.080 176.870 -0.132 0.000 1.104 83 L CA 2.345 57.078 54.840 -0.179 0.000 0.804 83 L CB -0.068 41.876 42.059 -0.191 0.000 0.937 83 L HN 0.231 8.280 8.230 -0.301 0.000 0.450 84 D N -2.692 117.631 120.400 -0.128 0.000 2.398 84 D HA 0.046 4.636 4.640 -0.083 0.000 0.210 84 D C -0.087 176.163 176.300 -0.083 0.000 1.094 84 D CA -0.033 53.910 54.000 -0.096 0.000 0.839 84 D CB 0.571 41.316 40.800 -0.091 0.000 0.963 84 D HN -0.474 7.804 8.370 -0.153 0.000 0.506 85 A N 0.000 122.763 122.820 -0.095 0.000 2.254 85 A HA 0.000 4.278 4.320 -0.069 0.000 0.244 85 A CA 0.000 51.989 52.037 -0.080 0.000 0.836 85 A CB 0.000 18.941 19.000 -0.099 0.000 0.831 85 A HN 0.000 8.011 8.150 -0.118 0.068 0.486