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 1tlh_1_A DATA FIRST_RESID 2 DATA SEQUENCE NKNIDTVREI ITVASILIKF SREDIVENRA NFIAFLNEIG VTHEGRKLNQ DATA SEQUENCE NSFRKIVSEL TQEDKKTLID EFNEGFEGVY RYLEMYTNK 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 2 N HA 0.000 4.736 4.740 -0.007 0.000 0.220 2 N C 0.000 175.562 175.510 0.086 0.000 1.280 2 N CA 0.000 53.065 53.050 0.025 0.000 0.885 2 N CB 0.000 38.501 38.487 0.023 0.000 1.341 3 K N 2.733 123.191 120.400 0.098 0.000 2.154 3 K HA 0.187 4.581 4.320 0.124 0.000 0.264 3 K C 0.477 177.174 176.600 0.163 0.000 1.008 3 K CA -0.155 56.203 56.287 0.118 0.000 0.937 3 K CB 1.316 33.849 32.500 0.055 0.000 1.002 3 K HN 0.232 8.522 8.250 0.067 0.000 0.469 4 N N 0.064 118.860 118.700 0.161 0.000 2.058 4 N HA -0.320 4.284 4.740 -0.226 0.000 0.191 4 N C 1.203 176.665 175.510 -0.080 0.000 1.037 4 N CA 3.354 56.399 53.050 -0.009 0.000 0.848 4 N CB -0.302 38.199 38.487 0.024 0.000 1.021 4 N HN 0.391 8.871 8.380 0.168 0.000 0.422 5 I N -1.211 119.340 120.570 -0.032 0.000 2.315 5 I HA -0.292 3.840 4.170 -0.062 0.000 0.248 5 I C 0.697 176.784 176.117 -0.051 0.000 1.117 5 I CA 1.528 62.800 61.300 -0.047 0.000 1.404 5 I CB -0.371 37.607 38.000 -0.037 0.000 1.071 5 I HN -0.112 8.096 8.210 -0.003 0.000 0.419 6 D N -1.214 119.169 120.400 -0.028 0.000 2.123 6 D HA -0.281 4.338 4.640 -0.034 0.000 0.196 6 D C 2.804 179.082 176.300 -0.037 0.000 0.992 6 D CA 4.128 58.113 54.000 -0.025 0.000 0.833 6 D CB -0.949 39.852 40.800 0.002 0.000 0.954 6 D HN 0.237 8.602 8.370 -0.009 0.000 0.455 7 T N 2.726 117.254 114.554 -0.044 0.000 2.737 7 T HA -0.320 4.010 4.350 -0.033 0.000 0.265 7 T C 2.028 176.673 174.700 -0.092 0.000 1.038 7 T CA 4.541 66.600 62.100 -0.069 0.000 1.144 7 T CB -0.159 68.630 68.868 -0.132 0.000 0.866 7 T HN -0.559 7.661 8.240 -0.033 0.000 0.434 8 V N 2.129 121.977 119.914 -0.110 0.000 2.252 8 V HA -0.600 3.466 4.120 -0.089 0.000 0.249 8 V C 1.662 177.719 176.094 -0.060 0.000 1.056 8 V CA 4.902 67.154 62.300 -0.079 0.000 1.022 8 V CB -0.671 31.122 31.823 -0.051 0.000 0.641 8 V HN 0.289 8.394 8.190 -0.142 0.000 0.445 9 R N -1.376 119.071 120.500 -0.089 0.000 2.096 9 R HA -0.496 3.729 4.340 -0.192 0.000 0.240 9 R C 2.245 178.470 176.300 -0.125 0.000 1.139 9 R CA 3.870 59.887 56.100 -0.139 0.000 0.952 9 R CB -0.460 29.759 30.300 -0.133 0.000 0.854 9 R HN 0.409 8.516 8.270 -0.085 0.112 0.436 10 E N -0.015 120.138 120.200 -0.079 0.000 2.021 10 E HA -0.295 4.022 4.350 -0.055 0.000 0.200 10 E C 2.198 178.770 176.600 -0.046 0.000 1.015 10 E CA 2.945 59.312 56.400 -0.054 0.000 0.824 10 E CB -0.598 29.083 29.700 -0.032 0.000 0.762 10 E HN -0.160 8.159 8.360 -0.068 0.000 0.454 11 I N -1.039 119.508 120.570 -0.038 0.000 2.145 11 I HA -0.547 3.618 4.170 -0.008 0.000 0.244 11 I C 2.104 178.214 176.117 -0.012 0.000 1.075 11 I CA 4.155 65.442 61.300 -0.021 0.000 1.332 11 I CB -0.101 37.875 38.000 -0.040 0.000 1.033 11 I HN -0.086 8.099 8.210 -0.042 0.000 0.410 12 I N -3.409 117.154 120.570 -0.012 0.000 2.286 12 I HA -0.484 3.717 4.170 0.053 0.000 0.248 12 I C 1.712 177.815 176.117 -0.023 0.000 1.115 12 I CA 4.013 65.323 61.300 0.016 0.000 1.392 12 I CB -0.745 37.310 38.000 0.091 0.000 1.065 12 I HN 0.034 8.195 8.210 -0.031 0.030 0.418 13 T N 3.941 118.447 114.554 -0.081 0.000 2.674 13 T HA -0.388 3.929 4.350 -0.055 0.000 0.265 13 T C 2.215 176.909 174.700 -0.010 0.000 1.039 13 T CA 4.966 67.030 62.100 -0.061 0.000 1.150 13 T CB -0.413 68.409 68.868 -0.077 0.000 0.864 13 T HN -0.110 8.062 8.240 -0.113 0.000 0.427 14 V N 0.731 120.633 119.914 -0.019 0.000 2.515 14 V HA -0.399 3.707 4.120 -0.023 0.000 0.250 14 V C 1.640 177.719 176.094 -0.025 0.000 1.058 14 V CA 3.720 66.007 62.300 -0.023 0.000 1.064 14 V CB -0.352 31.455 31.823 -0.026 0.000 0.675 14 V HN 0.295 8.467 8.190 -0.029 0.000 0.461 15 A N -1.004 121.814 122.820 -0.002 0.000 2.016 15 A HA -0.145 4.180 4.320 0.009 0.000 0.217 15 A C 1.695 179.321 177.584 0.069 0.000 1.162 15 A CA 2.857 54.922 52.037 0.046 0.000 0.662 15 A CB -0.769 18.317 19.000 0.142 0.000 0.812 15 A HN 0.423 8.466 8.150 0.000 0.107 0.450 16 S N 0.295 116.034 115.700 0.065 0.000 2.357 16 S HA -0.263 4.247 4.470 0.068 0.000 0.221 16 S C 1.691 176.356 174.600 0.109 0.000 1.031 16 S CA 4.416 62.667 58.200 0.084 0.000 0.982 16 S CB -0.161 63.109 63.200 0.116 0.000 0.853 16 S HN -0.535 7.702 8.310 0.052 0.104 0.458 17 I N 1.408 122.059 120.570 0.135 0.000 2.132 17 I HA -0.670 3.742 4.170 0.403 0.000 0.238 17 I C 1.280 177.495 176.117 0.165 0.000 1.012 17 I CA 3.992 65.403 61.300 0.186 0.000 1.288 17 I CB -0.374 37.630 38.000 0.008 0.000 0.997 17 I HN -0.845 7.427 8.210 0.103 0.000 0.402 18 L N -2.407 118.824 121.223 0.013 0.000 1.978 18 L HA -0.507 3.743 4.340 -0.149 0.000 0.218 18 L C 2.398 179.257 176.870 -0.018 0.000 1.075 18 L CA 3.099 57.904 54.840 -0.058 0.000 0.767 18 L CB -0.563 41.434 42.059 -0.104 0.000 0.890 18 L HN -0.908 7.234 8.230 -0.008 0.084 0.434 19 I N -2.779 117.773 120.570 -0.030 0.000 2.145 19 I HA -0.506 3.544 4.170 -0.200 0.000 0.244 19 I C 2.538 178.626 176.117 -0.049 0.000 1.075 19 I CA 3.607 64.843 61.300 -0.107 0.000 1.332 19 I CB -0.896 37.015 38.000 -0.147 0.000 1.033 19 I HN -0.191 8.019 8.210 -0.000 0.000 0.410 20 K N -1.974 118.441 120.400 0.025 0.000 2.334 20 K HA -0.093 4.201 4.320 -0.043 0.000 0.195 20 K C 1.828 178.394 176.600 -0.056 0.000 1.045 20 K CA 2.276 58.550 56.287 -0.022 0.000 1.004 20 K CB 0.224 32.695 32.500 -0.047 0.000 0.837 20 K HN -0.283 8.010 8.250 0.073 0.000 0.510 21 F N -0.197 119.732 119.950 -0.036 0.000 2.059 21 F HA -0.143 4.375 4.527 -0.016 0.000 0.289 21 F C 1.072 176.852 175.800 -0.033 0.000 1.128 21 F CA 3.356 61.339 58.000 -0.028 0.000 1.181 21 F CB 0.481 39.466 39.000 -0.025 0.000 1.012 21 F HN -0.127 8.376 8.300 0.338 0.000 0.473 22 S N -4.898 110.897 115.700 0.158 0.000 2.502 22 S HA 0.134 4.650 4.470 0.077 0.000 0.215 22 S C -0.509 174.098 174.600 0.012 0.000 1.009 22 S CA 0.656 58.895 58.200 0.066 0.000 0.908 22 S CB 1.872 65.086 63.200 0.024 0.000 0.801 22 S HN -0.352 8.051 8.310 0.154 0.000 0.505 23 R N -1.750 118.742 120.500 -0.012 0.000 4.065 23 R HA -0.441 4.008 4.340 -0.068 -0.150 0.330 23 R C -0.439 175.826 176.300 -0.059 0.000 0.241 23 R CA 1.610 57.686 56.100 -0.040 0.000 1.092 23 R CB -1.617 28.674 30.300 -0.014 0.000 1.080 23 R HN 0.057 8.328 8.270 0.001 0.000 0.522 24 E N 0.821 121.013 120.200 -0.013 0.000 2.481 24 E HA -0.080 4.255 4.350 -0.024 0.000 0.195 24 E C 1.663 178.259 176.600 -0.005 0.000 1.047 24 E CA 1.400 57.813 56.400 0.021 0.000 0.867 24 E CB -0.336 29.441 29.700 0.128 0.000 0.858 24 E HN 0.400 8.766 8.360 0.009 0.000 0.513 25 D N -0.110 120.286 120.400 -0.007 0.000 2.120 25 D HA -0.314 4.332 4.640 0.011 0.000 0.191 25 D C 1.815 178.103 176.300 -0.020 0.000 0.994 25 D CA 3.787 57.786 54.000 -0.001 0.000 0.838 25 D CB -0.207 40.601 40.800 0.014 0.000 0.976 25 D HN -0.299 8.035 8.370 -0.002 0.034 0.447 26 I N -7.303 113.246 120.570 -0.034 0.000 2.852 26 I HA 0.089 4.282 4.170 0.038 0.000 0.264 26 I C 0.894 176.981 176.117 -0.050 0.000 1.179 26 I CA 1.293 62.585 61.300 -0.012 0.000 1.480 26 I CB 0.328 38.314 38.000 -0.024 0.000 1.111 26 I HN -0.728 7.454 8.210 -0.046 0.000 0.441 27 V N -1.108 118.722 119.914 -0.141 0.000 2.282 27 V HA -0.487 3.435 4.120 -0.330 0.000 0.249 27 V C 1.724 177.502 176.094 -0.527 0.000 1.057 27 V CA 3.262 65.362 62.300 -0.332 0.000 1.032 27 V CB -0.595 30.991 31.823 -0.395 0.000 0.645 27 V HN -0.664 7.444 8.190 -0.137 0.000 0.447 28 E N -0.579 119.353 120.200 -0.445 0.000 2.045 28 E HA -0.401 3.178 4.350 -1.285 0.000 0.212 28 E C 0.150 176.426 176.600 -0.539 0.000 1.039 28 E CA 2.720 58.733 56.400 -0.645 0.000 0.860 28 E CB 0.408 29.993 29.700 -0.191 0.000 0.776 28 E HN -0.679 7.526 8.360 -0.258 0.000 0.467 29 N N -0.689 117.894 118.700 -0.196 0.000 2.406 29 N HA -0.067 4.641 4.740 -0.054 0.000 0.265 29 N C 0.922 176.410 175.510 -0.038 0.000 1.203 29 N CA 0.309 53.320 53.050 -0.066 0.000 0.945 29 N CB -0.521 37.969 38.487 0.004 0.000 1.165 29 N HN -0.351 7.939 8.380 -0.150 0.000 0.485 30 R N 5.334 125.824 120.500 -0.017 0.000 2.134 30 R HA -0.572 3.792 4.340 0.040 0.000 0.248 30 R C 1.870 178.198 176.300 0.046 0.000 1.143 30 R CA 4.218 60.339 56.100 0.034 0.000 0.957 30 R CB -0.369 29.973 30.300 0.069 0.000 0.867 30 R HN 0.438 8.709 8.270 0.003 0.000 0.441 31 A N -2.494 120.342 122.820 0.028 0.000 1.877 31 A HA -0.233 4.076 4.320 -0.018 0.000 0.216 31 A C 1.885 179.482 177.584 0.021 0.000 1.186 31 A CA 3.209 55.250 52.037 0.007 0.000 0.620 31 A CB -0.839 18.164 19.000 0.005 0.000 0.822 31 A HN 0.237 8.403 8.150 0.028 0.000 0.443 32 N N -0.610 118.132 118.700 0.069 0.000 2.069 32 N HA -0.293 4.499 4.740 0.086 0.000 0.191 32 N C 1.795 177.463 175.510 0.264 0.000 1.031 32 N CA 2.408 55.543 53.050 0.142 0.000 0.852 32 N CB -0.366 38.213 38.487 0.153 0.000 1.018 32 N HN -0.696 7.718 8.380 0.058 0.000 0.423 33 F N 0.638 120.599 119.950 0.018 0.000 2.065 33 F HA -0.371 4.154 4.527 -0.003 0.000 0.298 33 F C 1.851 177.602 175.800 -0.082 0.000 1.112 33 F CA 3.609 61.587 58.000 -0.037 0.000 1.212 33 F CB 0.151 39.081 39.000 -0.117 0.000 0.975 33 F HN -0.361 8.092 8.300 0.255 0.000 0.476 34 I N -2.905 117.515 120.570 -0.251 0.000 2.500 34 I HA -0.534 3.072 4.170 -0.942 0.000 0.252 34 I C 1.540 177.473 176.117 -0.307 0.000 1.142 34 I CA 3.212 64.156 61.300 -0.593 0.000 1.451 34 I CB -0.360 37.202 38.000 -0.730 0.000 1.093 34 I HN -0.794 7.398 8.210 -0.030 0.000 0.430 35 A N 0.913 123.646 122.820 -0.145 0.000 2.024 35 A HA -0.296 3.952 4.320 -0.120 0.000 0.220 35 A C 1.847 179.369 177.584 -0.103 0.000 1.164 35 A CA 3.125 55.098 52.037 -0.107 0.000 0.643 35 A CB -1.178 17.770 19.000 -0.086 0.000 0.806 35 A HN 0.241 8.329 8.150 -0.104 0.000 0.451 36 F N -1.238 118.607 119.950 -0.174 0.000 2.186 36 F HA -0.287 4.174 4.527 -0.110 0.000 0.299 36 F C 1.674 177.373 175.800 -0.168 0.000 1.090 36 F CA 4.368 62.276 58.000 -0.153 0.000 1.307 36 F CB 0.295 39.203 39.000 -0.154 0.000 1.019 36 F HN -0.545 7.710 8.300 0.145 0.132 0.489 37 L N -2.419 118.783 121.223 -0.034 0.000 2.056 37 L HA -0.391 3.934 4.340 -0.025 0.000 0.207 37 L C 2.069 178.914 176.870 -0.041 0.000 1.078 37 L CA 2.834 57.639 54.840 -0.057 0.000 0.749 37 L CB -1.106 40.901 42.059 -0.087 0.000 0.901 37 L HN -0.800 7.353 8.230 -0.129 0.000 0.433 38 N N -1.485 117.173 118.700 -0.070 0.000 2.244 38 N HA -0.245 4.477 4.740 -0.031 0.000 0.183 38 N C 2.878 178.353 175.510 -0.059 0.000 1.016 38 N CA 2.527 55.544 53.050 -0.055 0.000 0.866 38 N CB -0.383 38.064 38.487 -0.066 0.000 0.980 38 N HN -0.165 8.150 8.380 -0.109 0.000 0.430 39 E N 0.867 121.014 120.200 -0.088 0.000 2.136 39 E HA -0.278 4.003 4.350 -0.115 0.000 0.208 39 E C 1.490 178.051 176.600 -0.066 0.000 1.035 39 E CA 2.788 59.125 56.400 -0.104 0.000 0.838 39 E CB -0.203 29.392 29.700 -0.175 0.000 0.748 39 E HN -0.002 8.293 8.360 -0.108 0.000 0.459 40 I N -8.918 111.628 120.570 -0.041 0.000 3.793 40 I HA 0.209 4.361 4.170 -0.030 0.000 0.315 40 I C 0.358 176.465 176.117 -0.017 0.000 1.275 40 I CA -0.478 60.807 61.300 -0.025 0.000 1.214 40 I CB 0.403 38.396 38.000 -0.011 0.000 1.018 40 I HN -0.792 7.370 8.210 -0.035 0.026 0.439 41 G N 0.903 109.693 108.800 -0.017 0.000 2.256 41 G HA2 -0.309 3.707 3.960 -0.008 0.000 0.272 41 G HA3 -0.309 3.646 3.960 -0.009 0.000 0.272 41 G C 0.313 175.218 174.900 0.007 0.000 1.076 41 G CA 0.380 45.476 45.100 -0.007 0.000 0.882 41 G HN -0.112 7.962 8.290 -0.025 0.201 0.497 42 V N -1.742 118.179 119.914 0.013 0.000 2.381 42 V HA 0.104 4.239 4.120 0.025 0.000 0.257 42 V C -0.978 175.145 176.094 0.049 0.000 1.057 42 V CA -0.025 62.291 62.300 0.027 0.000 1.013 42 V CB -1.267 30.569 31.823 0.023 0.000 1.069 42 V HN -0.731 7.464 8.190 0.008 0.000 0.484 43 T N 8.652 123.241 114.554 0.059 0.000 2.940 43 T HA 0.333 4.736 4.350 0.087 0.000 0.288 43 T C -1.324 173.460 174.700 0.139 0.000 1.033 43 T CA -0.876 61.272 62.100 0.079 0.000 1.033 43 T CB 2.255 71.150 68.868 0.044 0.000 1.079 43 T HN -0.182 8.088 8.240 0.049 0.000 0.496 44 H N 3.233 122.313 119.070 0.017 0.000 2.947 44 H HA 0.175 4.737 4.556 0.010 0.000 0.354 44 H C -0.367 174.969 175.328 0.014 0.000 1.085 44 H CA 0.010 56.066 56.048 0.015 0.000 1.253 44 H CB 2.901 32.674 29.762 0.018 0.000 1.757 44 H HN 0.231 8.595 8.280 0.139 0.000 0.523 45 E N 5.532 125.498 120.200 -0.390 0.000 2.604 45 E HA -0.386 3.819 4.350 -0.242 0.000 0.255 45 E C -0.333 176.207 176.600 -0.100 0.000 1.164 45 E CA 0.968 57.209 56.400 -0.264 0.000 0.737 45 E CB -1.545 27.986 29.700 -0.280 0.000 1.317 45 E HN 1.047 9.011 8.360 -0.661 0.000 0.417 46 G N -5.144 103.623 108.800 -0.056 0.000 2.195 46 G HA2 -0.438 3.513 3.960 -0.016 0.000 0.246 46 G HA3 -0.438 3.507 3.960 -0.025 0.000 0.246 46 G C -1.058 173.843 174.900 0.001 0.000 0.984 46 G CA -0.087 45.000 45.100 -0.021 0.000 0.633 46 G HN -0.015 8.162 8.290 -0.057 0.079 0.525 47 R N 1.368 121.878 120.500 0.017 0.000 2.460 47 R HA 0.283 4.637 4.340 0.024 0.000 0.303 47 R C -0.905 175.429 176.300 0.056 0.000 0.968 47 R CA -1.339 54.782 56.100 0.036 0.000 0.889 47 R CB 1.714 32.042 30.300 0.047 0.000 1.123 47 R HN 0.076 8.181 8.270 0.016 0.175 0.455 48 K N 2.707 123.132 120.400 0.041 0.000 2.249 48 K HA 0.043 4.393 4.320 0.050 0.000 0.280 48 K C -0.407 176.226 176.600 0.055 0.000 1.033 48 K CA -0.465 55.846 56.287 0.041 0.000 0.946 48 K CB 0.580 33.089 32.500 0.015 0.000 1.005 48 K HN 0.308 8.576 8.250 0.030 0.000 0.469 49 L N 2.014 123.282 121.223 0.076 0.000 2.462 49 L HA 0.117 4.532 4.340 0.125 0.000 0.283 49 L C -0.804 176.114 176.870 0.079 0.000 1.166 49 L CA -0.836 54.078 54.840 0.123 0.000 0.964 49 L CB -2.158 40.038 42.059 0.228 0.000 1.294 49 L HN -0.119 8.229 8.230 0.077 -0.072 0.449 50 N N 4.190 122.929 118.700 0.064 0.000 2.317 50 N HA -0.043 4.694 4.740 -0.006 0.000 0.245 50 N C 0.886 176.455 175.510 0.098 0.000 1.294 50 N CA 0.606 53.681 53.050 0.042 0.000 0.924 50 N CB 0.878 39.386 38.487 0.035 0.000 1.186 50 N HN -0.389 8.028 8.380 0.061 0.000 0.495 51 Q N 0.143 119.988 119.800 0.075 0.000 2.234 51 Q HA -0.425 4.030 4.340 0.192 0.000 0.206 51 Q C 1.705 177.795 176.000 0.150 0.000 0.980 51 Q CA 4.560 60.441 55.803 0.129 0.000 0.869 51 Q CB -0.143 28.643 28.738 0.081 0.000 0.912 51 Q HN 0.618 8.909 8.270 0.035 0.000 0.436 52 N N -0.197 118.566 118.700 0.106 0.000 2.000 52 N HA -0.305 4.482 4.740 0.080 0.000 0.198 52 N C 2.191 177.766 175.510 0.108 0.000 1.057 52 N CA 3.563 56.668 53.050 0.091 0.000 0.858 52 N CB -0.667 37.861 38.487 0.068 0.000 1.057 52 N HN 0.317 8.748 8.380 0.084 0.000 0.423 53 S N 1.030 116.803 115.700 0.121 0.000 2.406 53 S HA -0.239 4.289 4.470 0.096 0.000 0.228 53 S C 1.501 176.184 174.600 0.138 0.000 1.020 53 S CA 2.989 61.262 58.200 0.121 0.000 0.965 53 S CB -0.059 63.215 63.200 0.125 0.000 0.798 53 S HN -0.561 7.821 8.310 0.119 0.000 0.488 54 F N 2.547 122.509 119.950 0.021 0.000 2.102 54 F HA -0.342 4.184 4.527 -0.003 0.000 0.298 54 F C 0.950 176.763 175.800 0.021 0.000 1.105 54 F CA 3.517 61.525 58.000 0.013 0.000 1.239 54 F CB 0.294 39.307 39.000 0.022 0.000 0.991 54 F HN 0.475 8.859 8.300 0.316 0.106 0.474 55 R N -2.147 118.392 120.500 0.064 0.000 2.100 55 R HA -0.319 3.915 4.340 -0.176 0.000 0.220 55 R C 2.225 178.498 176.300 -0.045 0.000 1.091 55 R CA 2.973 59.051 56.100 -0.037 0.000 0.986 55 R CB 0.032 30.371 30.300 0.065 0.000 0.888 55 R HN -0.732 7.667 8.270 0.215 0.000 0.444 56 K N 0.584 120.986 120.400 0.002 0.000 2.209 56 K HA -0.259 4.066 4.320 0.009 0.000 0.204 56 K C 2.450 179.039 176.600 -0.017 0.000 1.048 56 K CA 3.435 59.727 56.287 0.007 0.000 0.940 56 K CB -0.261 32.261 32.500 0.036 0.000 0.729 56 K HN -0.266 8.008 8.250 0.040 0.000 0.451 57 I N -1.911 118.621 120.570 -0.063 0.000 2.676 57 I HA -0.292 3.835 4.170 -0.071 0.000 0.259 57 I C 0.019 176.086 176.117 -0.084 0.000 1.194 57 I CA 2.019 63.257 61.300 -0.104 0.000 1.473 57 I CB 0.228 38.103 38.000 -0.207 0.000 1.096 57 I HN -0.728 7.437 8.210 -0.074 0.000 0.443 58 V N -2.518 117.346 119.914 -0.083 0.000 2.500 58 V HA -0.292 3.860 4.120 0.054 0.000 0.243 58 V C 0.892 177.011 176.094 0.042 0.000 1.039 58 V CA 2.249 64.543 62.300 -0.009 0.000 1.053 58 V CB 0.284 32.067 31.823 -0.067 0.000 0.695 58 V HN -0.776 7.315 8.190 -0.126 0.024 0.463 59 S N -0.785 114.920 115.700 0.008 0.000 2.345 59 S HA -0.185 4.312 4.470 0.045 0.000 0.219 59 S C 0.826 175.445 174.600 0.032 0.000 1.031 59 S CA 2.595 60.809 58.200 0.025 0.000 0.984 59 S CB 0.687 63.891 63.200 0.008 0.000 0.874 59 S HN -0.147 8.148 8.310 -0.025 0.000 0.451 60 E N 1.668 121.881 120.200 0.021 0.000 1.856 60 E HA 0.009 4.377 4.350 0.030 0.000 0.263 60 E C -1.758 174.854 176.600 0.022 0.000 1.137 60 E CA -0.925 55.490 56.400 0.025 0.000 1.007 60 E CB -0.863 28.854 29.700 0.028 0.000 1.117 60 E HN 0.066 8.302 8.360 0.012 0.130 0.438 61 L N 2.991 124.231 121.223 0.028 0.000 2.445 61 L HA 0.412 4.759 4.340 0.012 0.000 0.262 61 L C -0.961 175.923 176.870 0.024 0.000 0.974 61 L CA -1.493 53.361 54.840 0.022 0.000 0.822 61 L CB 3.813 45.893 42.059 0.034 0.000 1.339 61 L HN -0.614 7.615 8.230 0.036 0.023 0.409 62 T N 5.012 119.573 114.554 0.011 0.000 2.831 62 T HA -0.018 4.339 4.350 0.012 0.000 0.291 62 T C 1.144 175.846 174.700 0.004 0.000 0.981 62 T CA 1.298 63.402 62.100 0.007 0.000 1.174 62 T CB 0.449 69.317 68.868 -0.001 0.000 0.929 62 T HN 0.593 8.837 8.240 0.006 0.000 0.532 63 Q N 6.465 126.272 119.800 0.011 0.000 2.096 63 Q HA -0.473 3.881 4.340 0.023 0.000 0.208 63 Q C 2.297 178.290 176.000 -0.011 0.000 0.993 63 Q CA 3.791 59.600 55.803 0.010 0.000 0.862 63 Q CB -0.829 27.917 28.738 0.014 0.000 0.915 63 Q HN 0.684 8.963 8.270 0.014 0.000 0.416 64 E N -1.568 118.623 120.200 -0.016 0.000 2.077 64 E HA -0.241 4.093 4.350 -0.027 0.000 0.193 64 E C 2.644 179.217 176.600 -0.046 0.000 0.989 64 E CA 3.094 59.478 56.400 -0.026 0.000 0.800 64 E CB -0.906 28.784 29.700 -0.018 0.000 0.746 64 E HN 0.528 8.883 8.360 -0.008 0.000 0.452 65 D N -0.737 119.635 120.400 -0.048 0.000 2.213 65 D HA -0.118 4.476 4.640 -0.077 0.000 0.205 65 D C 2.100 178.323 176.300 -0.129 0.000 0.961 65 D CA 2.313 56.270 54.000 -0.072 0.000 0.853 65 D CB 0.234 41.002 40.800 -0.053 0.000 0.967 65 D HN -0.560 7.656 8.370 -0.033 0.135 0.496 66 K N 0.691 121.026 120.400 -0.108 0.000 2.032 66 K HA -0.359 3.822 4.320 -0.231 0.000 0.209 66 K C 2.047 178.491 176.600 -0.259 0.000 1.048 66 K CA 3.344 59.535 56.287 -0.161 0.000 0.927 66 K CB 0.121 32.622 32.500 0.001 0.000 0.712 66 K HN 0.225 8.441 8.250 -0.057 0.000 0.441 67 K N -1.813 118.503 120.400 -0.140 0.000 2.097 67 K HA -0.197 4.042 4.320 -0.134 0.000 0.205 67 K C 2.331 178.846 176.600 -0.141 0.000 1.050 67 K CA 2.623 58.837 56.287 -0.122 0.000 0.938 67 K CB -0.370 32.093 32.500 -0.061 0.000 0.718 67 K HN -0.043 8.048 8.250 -0.087 0.106 0.442 68 T N 1.610 116.087 114.554 -0.127 0.000 2.685 68 T HA -0.285 4.025 4.350 -0.066 0.000 0.268 68 T C 1.848 176.475 174.700 -0.122 0.000 1.034 68 T CA 5.277 67.316 62.100 -0.100 0.000 1.149 68 T CB -0.443 68.381 68.868 -0.073 0.000 0.860 68 T HN -0.034 8.143 8.240 -0.106 0.000 0.449 69 L N -0.219 120.828 121.223 -0.293 0.000 2.044 69 L HA -0.316 3.992 4.340 -0.055 0.000 0.205 69 L C 2.172 178.849 176.870 -0.322 0.000 1.075 69 L CA 2.908 57.503 54.840 -0.408 0.000 0.747 69 L CB -0.614 40.788 42.059 -1.096 0.000 0.903 69 L HN -0.788 7.101 8.230 -0.377 0.114 0.435 70 I N 0.130 120.453 120.570 -0.412 0.000 2.113 70 I HA -0.657 3.598 4.170 0.141 0.000 0.242 70 I C 1.948 178.055 176.117 -0.017 0.000 1.064 70 I CA 4.292 65.550 61.300 -0.070 0.000 1.320 70 I CB -0.430 37.525 38.000 -0.076 0.000 1.028 70 I HN -0.307 7.517 8.210 -0.643 0.000 0.406 71 D N -1.448 118.919 120.400 -0.055 0.000 2.088 71 D HA -0.316 4.302 4.640 -0.036 0.000 0.191 71 D C 2.189 178.460 176.300 -0.048 0.000 0.992 71 D CA 2.999 56.973 54.000 -0.043 0.000 0.831 71 D CB 0.162 40.933 40.800 -0.049 0.000 0.973 71 D HN 0.030 8.241 8.370 -0.087 0.108 0.447 72 E N -2.205 117.967 120.200 -0.047 0.000 2.060 72 E HA -0.158 4.087 4.350 -0.175 0.000 0.189 72 E C 1.725 178.121 176.600 -0.340 0.000 0.974 72 E CA 2.181 58.486 56.400 -0.158 0.000 0.808 72 E CB 0.805 30.446 29.700 -0.099 0.000 0.768 72 E HN -0.322 8.030 8.360 -0.014 0.000 0.453 73 F N 0.039 119.987 119.950 -0.003 0.000 2.509 73 F HA 0.211 4.764 4.527 0.044 0.000 0.344 73 F C -0.558 175.294 175.800 0.088 0.000 1.197 73 F CA -1.089 56.943 58.000 0.053 0.000 1.294 73 F CB -2.175 36.880 39.000 0.092 0.000 1.643 73 F HN 0.024 8.474 8.300 0.249 0.000 0.596 74 N N 2.436 121.167 118.700 0.053 0.000 2.011 74 N HA -0.406 4.376 4.740 0.070 0.000 0.199 74 N C 1.688 177.266 175.510 0.112 0.000 1.047 74 N CA 4.154 57.242 53.050 0.064 0.000 0.863 74 N CB 0.037 38.527 38.487 0.006 0.000 1.056 74 N HN -0.400 7.884 8.380 -0.072 0.052 0.427 75 E N 0.115 120.376 120.200 0.103 0.000 2.140 75 E HA -0.134 4.272 4.350 0.093 0.000 0.191 75 E C 1.724 178.411 176.600 0.144 0.000 0.973 75 E CA 2.130 58.592 56.400 0.103 0.000 0.829 75 E CB -0.432 29.308 29.700 0.067 0.000 0.781 75 E HN 0.317 8.723 8.360 0.077 0.000 0.466 76 G N 0.033 108.962 108.800 0.216 0.000 2.421 76 G HA2 -0.296 3.767 3.960 0.172 0.000 0.216 76 G HA3 -0.296 3.881 3.960 0.362 0.000 0.216 76 G C 1.051 176.106 174.900 0.258 0.000 1.171 76 G CA 1.462 46.715 45.100 0.255 0.000 0.775 76 G HN -0.041 8.385 8.290 0.226 0.000 0.543 77 F N 2.043 122.098 119.950 0.176 0.000 2.128 77 F HA -0.299 4.292 4.527 0.108 0.000 0.295 77 F C 1.292 177.175 175.800 0.138 0.000 1.100 77 F CA 2.650 60.727 58.000 0.127 0.000 1.260 77 F CB 0.545 39.607 39.000 0.103 0.000 1.009 77 F HN 0.131 8.617 8.300 0.497 0.112 0.476 78 E N 0.007 120.279 120.200 0.119 0.000 2.118 78 E HA -0.470 3.877 4.350 -0.005 0.000 0.195 78 E C 2.343 179.007 176.600 0.106 0.000 0.992 78 E CA 3.140 59.579 56.400 0.065 0.000 0.804 78 E CB -0.364 29.392 29.700 0.094 0.000 0.741 78 E HN -0.389 8.121 8.360 0.251 0.000 0.458 79 G N -0.783 108.074 108.800 0.094 0.000 2.586 79 G HA2 -0.349 3.679 3.960 0.114 0.000 0.218 79 G HA3 -0.349 3.671 3.960 0.020 -0.048 0.218 79 G C 1.463 176.391 174.900 0.047 0.000 1.216 79 G CA 2.240 47.379 45.100 0.064 0.000 0.786 79 G HN 0.122 8.365 8.290 0.103 0.108 0.583 80 V N 2.649 122.565 119.914 0.004 0.000 2.307 80 V HA -0.534 3.617 4.120 0.050 0.000 0.245 80 V C 1.358 177.463 176.094 0.019 0.000 1.045 80 V CA 3.819 66.135 62.300 0.026 0.000 1.024 80 V CB -0.090 31.746 31.823 0.023 0.000 0.651 80 V HN -0.902 7.276 8.190 -0.019 0.000 0.449 81 Y N 0.407 120.531 120.300 -0.292 0.000 1.997 81 Y HA -0.643 3.739 4.550 -0.280 0.000 0.265 81 Y C 1.818 177.683 175.900 -0.058 0.000 1.193 81 Y CA 4.611 62.550 58.100 -0.267 0.000 1.106 81 Y CB -0.149 38.068 38.460 -0.405 0.000 0.940 81 Y HN 0.054 8.212 8.280 -0.205 0.000 0.494 82 R N -4.008 116.612 120.500 0.200 0.000 2.096 82 R HA -0.452 3.923 4.340 0.058 0.000 0.235 82 R C 2.616 178.946 176.300 0.050 0.000 1.127 82 R CA 3.967 60.140 56.100 0.123 0.000 0.968 82 R CB -0.057 30.341 30.300 0.165 0.000 0.861 82 R HN 0.175 8.609 8.270 0.273 0.000 0.440 83 Y N -1.981 118.314 120.300 -0.008 0.000 2.286 83 Y HA -0.212 4.411 4.550 0.121 0.000 0.293 83 Y C 2.079 178.007 175.900 0.047 0.000 1.124 83 Y CA 3.254 61.380 58.100 0.042 0.000 1.178 83 Y CB -0.170 38.258 38.460 -0.053 0.000 1.010 83 Y HN -0.852 7.639 8.280 0.400 0.029 0.536 84 L N -1.728 119.567 121.223 0.120 0.000 2.056 84 L HA -0.281 4.163 4.340 0.173 0.000 0.207 84 L C 1.650 178.524 176.870 0.007 0.000 1.078 84 L CA 4.195 59.090 54.840 0.092 0.000 0.749 84 L CB -1.102 41.006 42.059 0.082 0.000 0.901 84 L HN 0.715 8.899 8.230 0.096 0.104 0.433 85 E N -2.413 117.719 120.200 -0.114 0.000 2.152 85 E HA -0.257 4.023 4.350 -0.117 0.000 0.192 85 E C 1.377 177.910 176.600 -0.111 0.000 0.983 85 E CA 2.328 58.642 56.400 -0.143 0.000 0.818 85 E CB -0.127 29.430 29.700 -0.239 0.000 0.758 85 E HN -0.386 7.870 8.360 -0.174 0.000 0.467 86 M N -0.880 118.641 119.600 -0.131 0.000 2.098 86 M HA -0.243 4.103 4.480 -0.222 0.000 0.262 86 M C 1.675 177.813 176.300 -0.270 0.000 1.072 86 M CA 3.086 58.242 55.300 -0.240 0.000 1.133 86 M CB 0.745 33.118 32.600 -0.378 0.000 1.344 86 M HN -0.689 7.535 8.290 -0.110 0.000 0.414 87 Y N -4.786 115.458 120.300 -0.093 0.000 2.177 87 Y HA -0.123 4.389 4.550 -0.064 0.000 0.291 87 Y C 0.596 176.485 175.900 -0.019 0.000 1.117 87 Y CA 2.326 60.390 58.100 -0.059 0.000 1.114 87 Y CB 1.056 39.479 38.460 -0.062 0.000 1.017 87 Y HN 0.255 8.491 8.280 0.110 0.110 0.505 88 T N -0.857 113.805 114.554 0.181 0.000 2.776 88 T HA -0.032 4.412 4.350 0.158 0.000 0.292 88 T C 0.063 174.818 174.700 0.092 0.000 0.921 88 T CA -0.307 61.886 62.100 0.156 0.000 1.038 88 T CB -0.568 68.433 68.868 0.222 0.000 0.910 88 T HN -0.350 7.898 8.240 0.181 0.101 0.536 89 N N 6.543 125.284 118.700 0.069 0.000 2.514 89 N HA 0.024 4.780 4.740 0.028 0.000 0.299 89 N C 0.127 175.667 175.510 0.050 0.000 1.292 89 N CA -1.492 51.583 53.050 0.041 0.000 0.963 89 N CB 1.635 40.136 38.487 0.023 0.000 1.124 89 N HN -0.118 8.306 8.380 0.073 0.000 0.580 90 K N 0.000 120.421 120.400 0.036 0.000 2.780 90 K HA 0.000 4.348 4.320 0.047 0.000 0.191 90 K CA 0.000 56.309 56.287 0.037 0.000 0.838 90 K CB 0.000 32.517 32.500 0.028 0.000 1.064 90 K HN 0.000 8.265 8.250 0.025 0.000 0.543