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 2f09_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQTDTLEYQc DEKPLTVKLN NPRQEVSFVY DNQLLHLKQG ISASGARYTD DATA SEQUENCE GIYVFWSKGD EATVYKRDRI VLNNcQLQNP QR 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 4.479 4.480 -0.002 0.000 0.227 1 M C 0.000 176.297 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 Q N 2.538 122.336 119.800 -0.004 0.000 2.305 2 Q HA 0.336 4.670 4.340 -0.010 0.000 0.271 2 Q C -1.177 174.821 176.000 -0.004 0.000 1.046 2 Q CA -0.055 55.745 55.803 -0.005 0.000 0.798 2 Q CB 2.628 31.365 28.738 -0.001 0.000 1.286 2 Q HN 0.237 8.506 8.270 -0.001 0.000 0.435 3 T N 4.189 118.737 114.554 -0.010 0.000 2.897 3 T HA 0.049 4.395 4.350 -0.007 0.000 0.294 3 T C -0.544 174.154 174.700 -0.005 0.000 1.004 3 T CA 0.085 62.179 62.100 -0.011 0.000 1.106 3 T CB 0.955 69.811 68.868 -0.021 0.000 0.949 3 T HN 0.056 8.287 8.240 -0.016 0.000 0.520 4 D N 6.152 126.551 120.400 -0.001 0.000 2.341 4 D HA 0.096 4.748 4.640 0.019 0.000 0.245 4 D C -1.137 175.169 176.300 0.009 0.000 1.106 4 D CA 0.998 55.004 54.000 0.010 0.000 0.905 4 D CB 1.596 42.402 40.800 0.010 0.000 1.202 4 D HN 0.341 8.708 8.370 -0.005 0.000 0.426 5 T N 1.292 115.871 114.554 0.042 0.000 2.916 5 T HA 0.610 5.228 4.350 0.035 -0.246 0.305 5 T C -0.833 173.943 174.700 0.126 0.000 1.119 5 T CA -0.732 61.411 62.100 0.073 0.000 1.008 5 T CB 3.398 72.309 68.868 0.071 0.000 1.129 5 T HN -0.134 8.140 8.240 0.057 0.000 0.480 6 L N 2.263 123.568 121.223 0.136 0.000 2.776 6 L HA -0.055 4.336 4.340 0.085 0.000 0.165 6 L C 0.727 177.673 176.870 0.127 0.000 1.145 6 L CA -0.079 54.834 54.840 0.122 0.000 1.230 6 L CB 0.405 42.536 42.059 0.121 0.000 2.044 6 L HN 0.152 8.455 8.230 0.123 0.000 0.484 7 E N -1.065 119.149 120.200 0.023 0.000 2.204 7 E HA -0.288 3.939 4.350 -0.205 0.000 0.194 7 E C 0.689 177.066 176.600 -0.371 0.000 0.989 7 E CA 1.543 57.850 56.400 -0.156 0.000 0.824 7 E CB 0.332 29.976 29.700 -0.092 0.000 0.756 7 E HN 0.252 8.642 8.360 0.050 0.000 0.477 8 Y N -8.246 112.076 120.300 0.036 0.000 4.787 8 Y HA -0.398 4.358 4.550 0.049 -0.176 0.224 8 Y C -1.873 174.041 175.900 0.023 0.000 1.017 8 Y CA 1.286 59.405 58.100 0.032 0.000 1.949 8 Y CB -2.591 35.880 38.460 0.019 0.000 1.605 8 Y HN -0.441 7.873 8.280 0.148 0.054 0.587 9 Q N -3.861 115.912 119.800 -0.045 0.000 3.660 9 Q HA 0.094 4.455 4.340 0.034 0.000 0.194 9 Q C -1.286 174.687 176.000 -0.045 0.000 0.872 9 Q CA -1.162 54.621 55.803 -0.034 0.000 0.756 9 Q CB 1.346 30.035 28.738 -0.082 0.000 1.443 9 Q HN -0.758 7.385 8.270 -0.098 0.068 0.460 10 c N 2.392 120.988 118.600 -0.008 0.000 2.328 10 c HA 0.282 4.833 4.570 -0.032 0.000 0.378 10 c C 1.010 175.095 174.090 -0.010 0.000 1.249 10 c CA -1.159 55.162 56.329 -0.013 0.000 2.204 10 c CB 1.787 44.299 42.510 0.003 0.000 2.218 10 c HN 0.070 8.312 8.230 0.020 0.000 0.564 11 D N 0.331 120.722 120.400 -0.015 0.000 2.097 11 D HA -0.200 4.433 4.640 -0.012 0.000 0.195 11 D C 0.938 177.235 176.300 -0.005 0.000 0.989 11 D CA 3.078 57.071 54.000 -0.012 0.000 0.827 11 D CB 0.336 41.127 40.800 -0.016 0.000 0.966 11 D HN 0.526 8.884 8.370 -0.020 0.000 0.456 12 E N -2.254 117.944 120.200 -0.003 0.000 2.166 12 E HA -0.075 4.275 4.350 -0.001 0.000 0.192 12 E C -0.566 176.037 176.600 0.006 0.000 0.967 12 E CA 1.162 57.562 56.400 -0.001 0.000 0.840 12 E CB 0.821 30.518 29.700 -0.005 0.000 0.795 12 E HN 0.350 8.706 8.360 -0.006 0.000 0.470 13 K N -3.196 117.213 120.400 0.014 0.000 2.512 13 K HA 0.502 4.831 4.320 0.014 0.000 0.263 13 K C -2.904 173.721 176.600 0.042 0.000 0.966 13 K CA -3.035 53.266 56.287 0.023 0.000 0.851 13 K CB 1.827 34.345 32.500 0.031 0.000 1.395 13 K HN -0.450 7.809 8.250 0.014 0.000 0.440 14 P HA 0.197 4.735 4.420 0.085 -0.067 0.293 14 P C -1.646 175.723 177.300 0.116 0.000 1.300 14 P CA -0.541 62.608 63.100 0.082 0.000 0.792 14 P CB 0.385 32.129 31.700 0.073 0.000 0.925 15 L N 6.753 128.073 121.223 0.163 0.000 2.657 15 L HA 0.275 4.800 4.340 0.308 0.000 0.239 15 L C -1.248 175.769 176.870 0.245 0.000 1.215 15 L CA -1.576 53.407 54.840 0.239 0.000 1.161 15 L CB -0.149 42.041 42.059 0.218 0.000 1.436 15 L HN 0.405 8.689 8.230 0.147 0.034 0.414 16 T N 6.194 120.862 114.554 0.190 0.000 3.005 16 T HA 0.090 4.574 4.350 0.224 0.000 0.323 16 T C -1.108 173.656 174.700 0.106 0.000 1.131 16 T CA 0.096 62.284 62.100 0.147 0.000 0.977 16 T CB -0.907 67.993 68.868 0.052 0.000 1.055 16 T HN -0.454 7.815 8.240 0.130 0.048 0.562 17 V N 6.899 126.880 119.914 0.111 0.000 2.472 17 V HA 0.054 4.343 4.120 0.074 -0.124 0.290 17 V C -1.183 174.896 176.094 -0.024 0.000 1.037 17 V CA -1.157 61.161 62.300 0.030 0.000 0.908 17 V CB 2.011 33.781 31.823 -0.088 0.000 0.985 17 V HN -0.321 7.950 8.190 0.135 0.000 0.454 18 K N 6.683 127.055 120.400 -0.047 0.000 2.231 18 K HA 0.307 4.723 4.320 -0.037 -0.118 0.255 18 K C -0.764 175.786 176.600 -0.083 0.000 1.108 18 K CA -2.120 54.138 56.287 -0.048 0.000 0.997 18 K CB -1.002 31.480 32.500 -0.029 0.000 1.549 18 K HN 0.563 8.676 8.250 -0.040 0.113 0.419 19 L N 5.281 126.450 121.223 -0.091 0.000 2.456 19 L HA -0.086 4.269 4.340 -0.178 -0.122 0.277 19 L C -0.996 175.848 176.870 -0.043 0.000 1.124 19 L CA -0.058 54.719 54.840 -0.104 0.000 0.880 19 L CB -0.169 41.842 42.059 -0.080 0.000 1.192 19 L HN 0.776 8.855 8.230 -0.063 0.113 0.463 20 N N 5.681 124.365 118.700 -0.027 0.000 2.513 20 N HA -0.131 4.608 4.740 -0.003 0.000 0.268 20 N C 0.529 176.052 175.510 0.021 0.000 1.180 20 N CA 1.001 54.054 53.050 0.004 0.000 0.948 20 N CB 2.023 40.524 38.487 0.023 0.000 1.083 20 N HN -0.003 8.348 8.380 -0.049 0.000 0.455 21 N N 6.344 125.055 118.700 0.019 0.000 2.061 21 N HA -0.235 4.685 4.740 0.024 -0.165 0.193 21 N C 0.007 175.540 175.510 0.040 0.000 1.030 21 N CA 4.945 58.010 53.050 0.025 0.000 0.856 21 N CB -1.328 37.170 38.487 0.019 0.000 1.023 21 N HN 0.560 8.947 8.380 0.012 0.000 0.424 22 P HA -0.152 4.296 4.420 0.047 0.000 0.228 22 P C -0.832 176.517 177.300 0.081 0.000 1.151 22 P CA 0.817 63.949 63.100 0.053 0.000 0.770 22 P CB -0.115 31.613 31.700 0.046 0.000 0.786 23 R N -5.561 114.999 120.500 0.100 0.000 3.651 23 R HA -0.359 4.163 4.340 0.150 -0.092 0.292 23 R C 0.155 176.610 176.300 0.258 0.000 1.161 23 R CA 0.998 57.205 56.100 0.178 0.000 0.787 23 R CB -3.095 27.319 30.300 0.190 0.000 1.249 23 R HN 0.235 8.330 8.270 0.074 0.220 0.476 24 Q N -4.880 115.026 119.800 0.176 0.000 2.389 24 Q HA -0.149 4.272 4.340 0.135 0.000 0.204 24 Q C -0.756 175.375 176.000 0.219 0.000 0.944 24 Q CA 1.158 57.056 55.803 0.158 0.000 0.908 24 Q CB 0.992 29.787 28.738 0.094 0.000 1.002 24 Q HN 0.037 8.337 8.270 0.126 0.046 0.493 25 E N -1.545 118.790 120.200 0.226 0.000 2.390 25 E HA 0.715 5.364 4.350 0.269 -0.138 0.280 25 E C -2.789 173.836 176.600 0.042 0.000 0.992 25 E CA -1.027 55.484 56.400 0.185 0.000 0.790 25 E CB 3.827 33.600 29.700 0.122 0.000 1.248 25 E HN -0.667 7.748 8.360 0.198 0.064 0.447 26 V N -1.240 118.662 119.914 -0.020 0.000 2.638 26 V HA 1.007 5.366 4.120 -0.172 -0.342 0.306 26 V C -1.493 174.590 176.094 -0.018 0.000 1.052 26 V CA -3.182 59.012 62.300 -0.177 0.000 0.885 26 V CB 3.309 34.797 31.823 -0.558 0.000 0.999 26 V HN 1.060 9.304 8.190 0.091 0.000 0.424 27 S N 6.223 121.925 115.700 0.004 0.000 2.420 27 S HA 0.871 5.634 4.470 0.147 -0.205 0.313 27 S C -1.134 173.524 174.600 0.097 0.000 1.079 27 S CA -1.148 57.100 58.200 0.080 0.000 1.104 27 S CB 0.424 63.656 63.200 0.054 0.000 0.969 27 S HN 0.149 8.328 8.310 -0.036 0.109 0.471 28 F N 7.981 127.912 119.950 -0.033 0.000 2.522 28 F HA 0.443 4.926 4.527 -0.073 0.000 0.324 28 F C -2.156 173.684 175.800 0.067 0.000 1.077 28 F CA -2.105 55.873 58.000 -0.038 0.000 0.944 28 F CB 4.583 43.508 39.000 -0.125 0.000 1.175 28 F HN 0.940 9.280 8.300 0.242 0.105 0.468 29 V N 6.571 125.969 119.914 -0.860 0.000 2.389 29 V HA 0.139 4.289 4.120 -0.301 -0.211 0.264 29 V C -1.148 174.411 176.094 -0.892 0.000 1.049 29 V CA -0.804 61.105 62.300 -0.652 0.000 0.932 29 V CB 0.408 32.011 31.823 -0.366 0.000 1.011 29 V HN 0.278 7.882 8.190 -0.976 0.000 0.475 30 Y N 9.078 129.120 120.300 -0.430 0.000 2.263 30 Y HA -0.341 4.207 4.550 -0.003 0.000 0.292 30 Y C -0.822 175.016 175.900 -0.102 0.000 1.130 30 Y CA 2.966 60.995 58.100 -0.119 0.000 1.179 30 Y CB 1.124 39.619 38.460 0.059 0.000 0.998 30 Y HN 0.754 8.999 8.280 -0.058 0.000 0.532 31 D N -4.967 115.489 120.400 0.094 0.000 1.874 31 D HA -0.007 4.622 4.640 -0.017 0.000 0.411 31 D C -1.699 174.616 176.300 0.024 0.000 1.282 31 D CA 1.175 55.211 54.000 0.059 0.000 1.161 31 D CB 0.966 41.870 40.800 0.174 0.000 2.504 31 D HN -0.498 7.890 8.370 0.068 0.023 0.334 32 N N -1.548 117.179 118.700 0.045 0.000 2.193 32 N HA 0.027 4.759 4.740 -0.014 0.000 0.236 32 N C -1.440 174.067 175.510 -0.005 0.000 1.347 32 N CA -0.135 52.919 53.050 0.006 0.000 0.812 32 N CB 0.885 39.378 38.487 0.009 0.000 1.297 32 N HN -0.120 8.319 8.380 0.098 0.000 0.499 33 Q N -1.024 118.778 119.800 0.003 0.000 2.423 33 Q HA 0.379 4.706 4.340 -0.022 0.000 0.278 33 Q C -2.504 173.492 176.000 -0.007 0.000 1.097 33 Q CA -1.140 54.653 55.803 -0.017 0.000 0.809 33 Q CB 2.899 31.603 28.738 -0.057 0.000 1.391 33 Q HN -0.283 8.008 8.270 0.034 0.000 0.428 34 L N 1.861 123.083 121.223 -0.001 0.000 2.322 34 L HA 0.673 5.175 4.340 -0.008 -0.167 0.281 34 L C -0.827 176.090 176.870 0.079 0.000 1.014 34 L CA -1.101 53.752 54.840 0.022 0.000 0.815 34 L CB 1.590 43.658 42.059 0.015 0.000 1.247 34 L HN 0.392 8.619 8.230 -0.005 0.000 0.421 35 L N 2.396 123.700 121.223 0.134 0.000 2.298 35 L HA 0.490 4.925 4.340 0.158 0.000 0.268 35 L C -1.691 175.315 176.870 0.227 0.000 1.010 35 L CA -2.069 52.873 54.840 0.170 0.000 0.812 35 L CB 3.307 45.477 42.059 0.185 0.000 1.331 35 L HN 0.919 9.121 8.230 0.130 0.107 0.450 36 H N -3.943 115.192 119.070 0.107 0.000 2.727 36 H HA 0.794 5.611 4.556 0.089 -0.207 0.330 36 H C -1.219 174.173 175.328 0.107 0.000 0.986 36 H CA -2.178 53.923 56.048 0.089 0.000 1.251 36 H CB 0.971 30.766 29.762 0.055 0.000 1.493 36 H HN 0.139 8.362 8.280 -0.096 0.000 0.515 37 L N 3.026 124.337 121.223 0.146 0.000 2.330 37 L HA 0.349 4.741 4.340 0.086 0.000 0.271 37 L C -1.647 175.348 176.870 0.209 0.000 1.013 37 L CA -1.028 53.896 54.840 0.140 0.000 0.816 37 L CB 3.285 45.441 42.059 0.162 0.000 1.287 37 L HN 0.881 9.207 8.230 0.160 0.000 0.435 38 K N -2.000 118.525 120.400 0.208 0.000 2.443 38 K HA 0.458 5.049 4.320 0.341 -0.066 0.251 38 K C -1.571 175.112 176.600 0.137 0.000 0.972 38 K CA -2.088 54.336 56.287 0.229 0.000 0.833 38 K CB 3.238 35.834 32.500 0.159 0.000 1.317 38 K HN 0.230 8.478 8.250 0.157 0.097 0.441 39 Q N 3.799 123.621 119.800 0.036 0.000 2.295 39 Q HA 0.572 5.000 4.340 -0.349 -0.298 0.259 39 Q C -0.216 175.725 176.000 -0.099 0.000 0.976 39 Q CA 0.128 55.784 55.803 -0.244 0.000 0.923 39 Q CB 0.891 29.329 28.738 -0.500 0.000 1.185 39 Q HN -0.138 8.220 8.270 0.146 0.000 0.410 40 G N 5.696 114.440 108.800 -0.094 0.000 3.410 40 G HA2 0.311 4.252 3.960 -0.031 0.000 0.189 40 G HA3 0.311 4.252 3.960 -0.031 0.000 0.189 40 G C -1.719 173.147 174.900 -0.057 0.000 1.404 40 G CA -0.663 44.408 45.100 -0.049 0.000 0.898 40 G HN -0.060 8.154 8.290 -0.126 0.000 0.650 41 I N 1.880 122.423 120.570 -0.044 0.000 2.308 41 I HA -0.027 4.120 4.170 -0.038 0.000 0.293 41 I C -1.146 174.940 176.117 -0.052 0.000 1.078 41 I CA -0.243 61.032 61.300 -0.041 0.000 1.292 41 I CB -0.178 37.803 38.000 -0.032 0.000 1.423 41 I HN 0.047 8.235 8.210 -0.036 0.000 0.493 42 S N 7.409 123.078 115.700 -0.052 0.000 2.541 42 S HA 0.205 4.638 4.470 -0.061 0.000 0.283 42 S C -0.867 173.711 174.600 -0.036 0.000 1.196 42 S CA -0.011 58.160 58.200 -0.048 0.000 1.062 42 S CB 1.263 64.438 63.200 -0.040 0.000 1.009 42 S HN 0.017 8.299 8.310 -0.047 0.000 0.502 43 A N 5.014 127.804 122.820 -0.050 0.000 1.817 43 A HA 0.088 4.395 4.320 -0.022 0.000 0.204 43 A C 0.494 178.056 177.584 -0.037 0.000 1.741 43 A CA 1.056 53.066 52.037 -0.045 0.000 1.196 43 A CB 0.219 19.180 19.000 -0.065 0.000 1.211 43 A HN 0.473 8.577 8.150 -0.077 0.000 0.450 44 S N 0.035 115.669 115.700 -0.110 0.000 2.558 44 S HA 0.074 4.525 4.470 -0.031 0.000 0.217 44 S C 0.388 175.166 174.600 0.298 0.000 0.975 44 S CA 0.905 59.042 58.200 -0.104 0.000 0.912 44 S CB 0.661 63.486 63.200 -0.625 0.000 0.776 44 S HN 0.275 8.474 8.310 -0.186 0.000 0.526 45 G N 0.793 109.763 108.800 0.283 0.000 2.570 45 G HA2 0.010 4.156 3.960 0.310 0.000 0.072 45 G HA3 0.010 4.579 3.960 0.789 -0.136 0.072 45 G C -2.613 172.426 174.900 0.232 0.000 1.030 45 G CA 0.644 45.999 45.100 0.426 0.000 1.277 45 G HN -0.437 7.849 8.290 0.105 0.067 0.559 46 A N 1.384 124.369 122.820 0.275 0.000 2.385 46 A HA 0.428 4.737 4.320 -0.018 0.000 0.290 46 A C -2.313 175.319 177.584 0.079 0.000 1.094 46 A CA -0.813 51.271 52.037 0.079 0.000 0.729 46 A CB 2.282 21.345 19.000 0.105 0.000 1.194 46 A HN 0.263 8.688 8.150 0.459 0.000 0.442 47 R N 4.360 124.806 120.500 -0.090 0.000 2.343 47 R HA 0.769 5.389 4.340 0.262 -0.122 0.320 47 R C -1.359 174.858 176.300 -0.139 0.000 0.956 47 R CA -1.789 54.326 56.100 0.025 0.000 0.836 47 R CB 1.448 31.761 30.300 0.021 0.000 1.151 47 R HN 0.296 8.464 8.270 -0.171 0.000 0.450 48 Y N 6.395 126.840 120.300 0.241 0.000 2.417 48 Y HA 0.489 5.311 4.550 0.113 -0.204 0.336 48 Y C -0.849 175.148 175.900 0.161 0.000 0.961 48 Y CA -1.520 56.678 58.100 0.165 0.000 1.215 48 Y CB 0.745 39.268 38.460 0.104 0.000 1.120 48 Y HN 0.804 9.431 8.280 0.579 0.000 0.499 49 T N 4.668 119.346 114.554 0.207 0.000 2.912 49 T HA 0.450 4.920 4.350 0.201 0.000 0.299 49 T C -1.048 173.712 174.700 0.100 0.000 1.052 49 T CA -0.601 61.593 62.100 0.156 0.000 0.996 49 T CB 3.102 72.031 68.868 0.101 0.000 1.070 49 T HN 0.642 8.883 8.240 0.153 0.091 0.465 50 D N 4.426 124.873 120.400 0.079 0.000 2.766 50 D HA 0.093 4.732 4.640 -0.001 0.000 0.284 50 D C 0.551 176.845 176.300 -0.009 0.000 1.050 50 D CA 0.401 54.407 54.000 0.010 0.000 0.945 50 D CB 2.321 43.103 40.800 -0.031 0.000 1.272 50 D HN 0.039 8.476 8.370 0.112 0.000 0.482 51 G N -2.050 106.750 108.800 0.001 0.000 3.505 51 G HA2 -0.206 3.737 3.960 -0.027 0.000 0.210 51 G HA3 -0.206 3.729 3.960 -0.041 0.000 0.210 51 G C 0.761 175.619 174.900 -0.070 0.000 1.047 51 G CA 0.207 45.288 45.100 -0.032 0.000 0.884 51 G HN -0.639 7.673 8.290 0.036 0.000 0.434 52 I N 0.860 121.381 120.570 -0.081 0.000 2.127 52 I HA -0.233 3.796 4.170 -0.234 0.000 0.241 52 I C -0.841 175.002 176.117 -0.455 0.000 1.075 52 I CA 1.808 62.974 61.300 -0.223 0.000 1.334 52 I CB -0.644 37.300 38.000 -0.094 0.000 1.040 52 I HN -0.500 7.895 8.210 -0.040 -0.209 0.405 53 Y N -5.505 114.868 120.300 0.122 0.000 2.638 53 Y HA 0.022 4.588 4.550 0.027 0.000 0.339 53 Y C -1.614 174.334 175.900 0.079 0.000 1.084 53 Y CA -0.983 57.172 58.100 0.091 0.000 1.068 53 Y CB 3.129 41.687 38.460 0.164 0.000 1.294 53 Y HN -0.757 7.597 8.280 0.124 0.000 0.480 54 V N -0.286 119.775 119.914 0.245 0.000 2.334 54 V HA 0.077 4.304 4.120 0.178 0.000 0.281 54 V C -2.127 174.118 176.094 0.251 0.000 1.016 54 V CA -0.162 62.249 62.300 0.186 0.000 0.832 54 V CB 0.683 32.553 31.823 0.078 0.000 0.999 54 V HN 0.572 8.917 8.190 0.259 0.000 0.439 55 F N 9.404 129.421 119.950 0.112 0.000 2.410 55 F HA 0.376 5.031 4.527 0.011 -0.121 0.349 55 F C -2.306 173.653 175.800 0.265 0.000 1.117 55 F CA -1.861 56.181 58.000 0.069 0.000 1.104 55 F CB 3.554 42.490 39.000 -0.107 0.000 1.122 55 F HN 0.718 9.243 8.300 0.374 0.000 0.483 56 W N 10.591 131.706 121.300 -0.309 0.000 2.475 56 W HA 0.539 5.361 4.660 0.047 -0.133 0.320 56 W C -2.493 173.860 176.519 -0.276 0.000 1.022 56 W CA -2.719 54.538 57.345 -0.147 0.000 1.240 56 W CB 2.363 31.768 29.460 -0.092 0.000 1.328 56 W HN 1.207 9.007 8.180 -0.448 0.111 0.439 57 S N 8.136 123.892 115.700 0.093 0.000 2.433 57 S HA 0.597 5.066 4.470 -0.262 -0.156 0.310 57 S C -0.322 174.200 174.600 -0.129 0.000 1.097 57 S CA -1.645 56.545 58.200 -0.017 0.000 1.103 57 S CB 1.599 65.072 63.200 0.454 0.000 0.992 57 S HN 0.836 9.436 8.310 0.483 0.000 0.469 58 K N 8.362 128.535 120.400 -0.379 0.000 2.400 58 K HA 0.066 4.343 4.320 -0.072 0.000 0.194 58 K C 0.546 177.112 176.600 -0.057 0.000 1.033 58 K CA -0.928 55.212 56.287 -0.245 0.000 1.021 58 K CB 0.801 33.046 32.500 -0.425 0.000 0.808 58 K HN 0.887 8.739 8.250 -0.480 0.109 0.505 59 G N -0.779 108.002 108.800 -0.031 0.000 2.909 59 G HA2 -0.189 3.811 3.960 0.067 0.000 0.198 59 G HA3 -0.189 3.780 3.960 0.016 0.000 0.198 59 G C -1.089 173.808 174.900 -0.005 0.000 1.124 59 G CA 0.426 45.537 45.100 0.018 0.000 0.796 59 G HN -0.643 7.558 8.290 -0.054 0.057 0.489 60 D N 0.070 120.439 120.400 -0.051 0.000 2.479 60 D HA 0.204 4.826 4.640 -0.030 0.000 0.216 60 D C -1.211 175.029 176.300 -0.099 0.000 1.110 60 D CA 0.422 54.388 54.000 -0.056 0.000 0.841 60 D CB 1.660 42.431 40.800 -0.049 0.000 1.040 60 D HN 0.252 8.519 8.370 -0.077 0.057 0.505 61 E N -0.601 119.498 120.200 -0.168 0.000 2.183 61 E HA 0.674 5.090 4.350 -0.186 -0.177 0.271 61 E C -2.145 174.261 176.600 -0.324 0.000 0.919 61 E CA -1.218 55.034 56.400 -0.246 0.000 0.781 61 E CB 2.905 32.410 29.700 -0.324 0.000 1.140 61 E HN -0.409 7.843 8.360 -0.181 0.000 0.402 62 A N 5.456 128.094 122.820 -0.304 0.000 2.335 62 A HA 0.881 5.026 4.320 -0.545 -0.152 0.304 62 A C -1.965 175.330 177.584 -0.482 0.000 1.118 62 A CA -1.360 50.426 52.037 -0.418 0.000 0.757 62 A CB 3.113 22.020 19.000 -0.155 0.000 1.188 62 A HN 0.936 8.943 8.150 -0.238 0.000 0.460 63 T N 2.475 116.631 114.554 -0.664 0.000 2.883 63 T HA 0.807 5.039 4.350 -0.328 -0.079 0.296 63 T C -2.446 171.942 174.700 -0.520 0.000 1.117 63 T CA -1.456 60.379 62.100 -0.442 0.000 1.006 63 T CB 3.435 72.133 68.868 -0.284 0.000 1.191 63 T HN 0.661 8.399 8.240 -0.836 0.000 0.508 64 V N 4.763 124.536 119.914 -0.236 0.000 2.624 64 V HA 0.714 4.990 4.120 -0.068 -0.196 0.294 64 V C -3.414 172.720 176.094 0.066 0.000 1.077 64 V CA -0.907 61.318 62.300 -0.126 0.000 0.905 64 V CB 2.949 34.633 31.823 -0.232 0.000 1.025 64 V HN 0.893 9.004 8.190 -0.133 0.000 0.440 65 Y N 8.409 128.729 120.300 0.034 0.000 2.331 65 Y HA 0.396 4.980 4.550 0.056 0.000 0.326 65 Y C -2.418 173.582 175.900 0.168 0.000 1.020 65 Y CA -2.484 55.665 58.100 0.082 0.000 1.136 65 Y CB 2.610 41.109 38.460 0.066 0.000 1.157 65 Y HN 0.859 9.297 8.280 0.264 0.000 0.444 66 K N 7.486 127.868 120.400 -0.030 0.000 2.118 66 K HA 0.113 4.254 4.320 -0.298 0.000 0.264 66 K C -1.296 175.011 176.600 -0.488 0.000 1.000 66 K CA -1.613 54.554 56.287 -0.199 0.000 0.929 66 K CB 1.919 34.461 32.500 0.069 0.000 1.021 66 K HN 0.491 8.777 8.250 0.226 0.099 0.463 67 R N 6.312 126.491 120.500 -0.536 0.000 3.701 67 R HA -0.050 4.133 4.340 -0.262 0.000 0.210 67 R C -1.022 175.240 176.300 -0.062 0.000 1.598 67 R CA 0.721 56.631 56.100 -0.318 0.000 1.427 67 R CB -2.620 27.542 30.300 -0.229 0.000 1.339 67 R HN 0.353 8.369 8.270 -0.424 0.000 0.720 68 D N 2.001 122.407 120.400 0.009 0.000 2.404 68 D HA -0.077 4.603 4.640 0.067 0.000 0.754 68 D C -1.634 174.722 176.300 0.093 0.000 0.396 68 D CA 1.103 55.135 54.000 0.054 0.000 1.253 68 D CB 0.950 41.767 40.800 0.028 0.000 1.156 68 D HN 0.437 8.725 8.370 0.005 0.085 0.335 69 R N -0.345 120.229 120.500 0.124 0.000 2.569 69 R HA 0.321 4.742 4.340 0.134 0.000 0.293 69 R C -2.050 174.368 176.300 0.198 0.000 1.186 69 R CA -0.686 55.521 56.100 0.178 0.000 0.956 69 R CB 1.282 31.727 30.300 0.242 0.000 1.196 69 R HN -0.405 7.790 8.270 0.088 0.127 0.444 70 I N 5.434 126.085 120.570 0.135 0.000 2.396 70 I HA 0.283 4.670 4.170 0.073 -0.173 0.292 70 I C 0.122 176.198 176.117 -0.068 0.000 0.999 70 I CA -0.299 61.048 61.300 0.077 0.000 1.310 70 I CB 1.014 39.093 38.000 0.131 0.000 1.404 70 I HN 0.450 8.742 8.210 0.137 0.000 0.496 71 V N 2.201 121.995 119.914 -0.200 0.000 3.379 71 V HA 0.299 4.326 4.120 -0.155 0.000 0.249 71 V C -1.007 175.043 176.094 -0.073 0.000 1.184 71 V CA -0.144 62.027 62.300 -0.214 0.000 1.106 71 V CB 1.357 32.909 31.823 -0.452 0.000 0.826 71 V HN 0.605 8.675 8.190 -0.201 0.000 0.465 72 L N -3.905 117.291 121.223 -0.044 0.000 2.482 72 L HA 0.305 4.636 4.340 -0.016 0.000 0.263 72 L C -1.939 174.897 176.870 -0.056 0.000 0.957 72 L CA 0.283 55.111 54.840 -0.019 0.000 0.836 72 L CB 3.599 45.681 42.059 0.039 0.000 1.324 72 L HN -0.864 7.326 8.230 -0.067 0.000 0.406 73 N N -0.710 117.954 118.700 -0.059 0.000 2.116 73 N HA 0.215 4.893 4.740 -0.103 0.000 0.230 73 N C -0.966 174.483 175.510 -0.101 0.000 1.326 73 N CA -0.030 52.972 53.050 -0.080 0.000 0.867 73 N CB 2.222 40.678 38.487 -0.050 0.000 1.174 73 N HN 0.475 8.828 8.380 -0.046 0.000 0.506 74 N N 0.460 119.104 118.700 -0.092 0.000 2.969 74 N HA 0.089 4.758 4.740 -0.118 0.000 0.230 74 N C -2.889 172.576 175.510 -0.075 0.000 1.397 74 N CA 0.784 53.781 53.050 -0.090 0.000 0.762 74 N CB 0.561 39.009 38.487 -0.066 0.000 1.495 74 N HN -0.471 7.862 8.380 -0.078 0.000 0.583 75 c N 2.224 120.767 118.600 -0.095 0.000 2.551 75 c HA 0.251 4.788 4.570 -0.055 0.000 0.332 75 c C -2.205 171.830 174.090 -0.091 0.000 1.139 75 c CA -0.827 55.460 56.329 -0.070 0.000 1.328 75 c CB 2.616 45.106 42.510 -0.033 0.000 1.903 75 c HN -0.007 8.142 8.230 -0.135 0.000 0.459 76 Q N 3.272 123.027 119.800 -0.075 0.000 2.394 76 Q HA 0.608 5.077 4.340 -0.096 -0.186 0.261 76 Q C -1.017 174.948 176.000 -0.059 0.000 1.023 76 Q CA -1.341 54.415 55.803 -0.079 0.000 0.720 76 Q CB 1.991 30.682 28.738 -0.079 0.000 1.241 76 Q HN 0.587 8.820 8.270 -0.062 0.000 0.483 77 L N 5.173 126.366 121.223 -0.050 0.000 2.540 77 L HA -0.235 4.191 4.340 -0.033 -0.105 0.276 77 L C 0.294 177.142 176.870 -0.037 0.000 1.212 77 L CA 1.186 56.006 54.840 -0.033 0.000 0.893 77 L CB 0.285 42.338 42.059 -0.010 0.000 1.138 77 L HN 0.605 8.695 8.230 -0.060 0.105 0.491 78 Q N 5.333 125.106 119.800 -0.045 0.000 2.016 78 Q HA -0.198 4.117 4.340 -0.041 0.000 0.200 78 Q C -0.130 175.855 176.000 -0.025 0.000 0.978 78 Q CA 1.836 57.613 55.803 -0.043 0.000 0.833 78 Q CB 0.524 29.224 28.738 -0.062 0.000 0.895 78 Q HN 0.245 8.579 8.270 -0.056 -0.097 0.427 79 N N -6.373 112.318 118.700 -0.015 0.000 4.454 79 N HA 0.087 4.830 4.740 0.005 0.000 0.201 79 N C -2.790 172.730 175.510 0.016 0.000 1.131 79 N CA -0.959 52.093 53.050 0.002 0.000 0.964 79 N CB 1.630 40.119 38.487 0.003 0.000 1.579 79 N HN -0.516 7.852 8.380 -0.020 0.000 0.573 80 P HA 0.387 5.022 4.420 0.057 -0.180 0.342 80 P C -0.557 176.769 177.300 0.044 0.000 1.369 80 P CA -0.615 62.512 63.100 0.044 0.000 0.800 80 P CB 1.232 32.955 31.700 0.039 0.000 1.884 81 Q N -2.024 117.803 119.800 0.045 0.000 2.124 81 Q HA -0.237 4.130 4.340 0.045 0.000 0.202 81 Q C 0.445 176.463 176.000 0.030 0.000 0.977 81 Q CA 2.189 58.016 55.803 0.039 0.000 0.850 81 Q CB 0.454 29.211 28.738 0.032 0.000 0.901 81 Q HN 0.160 8.456 8.270 0.044 0.000 0.429 82 R N 0.000 120.517 120.500 0.028 0.000 2.786 82 R HA 0.000 4.354 4.340 0.023 0.000 0.208 82 R CA 0.000 56.115 56.100 0.025 0.000 0.921 82 R CB 0.000 30.315 30.300 0.024 0.000 0.687 82 R HN 0.000 8.365 8.270 0.031 -0.076 0.535