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 1ri0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSRSNRQKEY KCGDLVFAKM KGYPHWPARI DEMPEAAVKS TANKYQVFFF DATA SEQUENCE GTHETAFLGP KDLFPYEESK EKFGKPNKRK GFSEGLWEIE NNPTVKASGY 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 4.473 4.480 -0.012 0.000 0.227 1 M C 0.000 176.290 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 S N -0.393 115.295 115.700 -0.021 0.000 2.606 2 S HA 0.121 4.577 4.470 -0.024 0.000 0.290 2 S C -1.593 172.989 174.600 -0.029 0.000 1.103 2 S CA -0.251 57.934 58.200 -0.025 0.000 0.870 2 S CB 1.144 64.329 63.200 -0.025 0.000 1.077 2 S HN -0.624 7.673 8.310 -0.021 0.000 0.448 3 R N 2.018 122.498 120.500 -0.033 0.000 2.644 3 R HA -0.099 4.219 4.340 -0.037 0.000 0.265 3 R C -0.875 175.404 176.300 -0.034 0.000 0.985 3 R CA 0.444 56.523 56.100 -0.036 0.000 1.097 3 R CB 0.270 30.548 30.300 -0.038 0.000 0.931 3 R HN 0.070 8.321 8.270 -0.033 0.000 0.419 4 S N 1.096 116.777 115.700 -0.032 0.000 2.449 4 S HA 0.130 4.583 4.470 -0.028 0.000 0.310 4 S C -0.119 174.467 174.600 -0.024 0.000 1.096 4 S CA -0.793 57.391 58.200 -0.027 0.000 1.095 4 S CB 1.710 64.895 63.200 -0.024 0.000 1.007 4 S HN 0.123 8.413 8.310 -0.034 0.000 0.474 5 N N 5.435 124.121 118.700 -0.023 0.000 2.453 5 N HA -0.079 4.651 4.740 -0.016 0.000 0.253 5 N C -0.116 175.392 175.510 -0.004 0.000 1.252 5 N CA 0.150 53.190 53.050 -0.016 0.000 0.917 5 N CB 0.684 39.159 38.487 -0.020 0.000 1.117 5 N HN 0.231 8.595 8.380 -0.026 0.000 0.442 6 R N -0.731 119.776 120.500 0.011 0.000 2.896 6 R HA -0.073 4.274 4.340 0.012 0.000 0.283 6 R C -1.016 175.297 176.300 0.023 0.000 1.201 6 R CA 0.064 56.178 56.100 0.023 0.000 1.178 6 R CB 0.254 30.587 30.300 0.055 0.000 1.152 6 R HN 0.155 8.436 8.270 0.018 0.000 0.590 7 Q N 0.437 120.255 119.800 0.029 0.000 2.339 7 Q HA 0.104 4.454 4.340 0.017 0.000 0.193 7 Q C 1.200 177.220 176.000 0.032 0.000 0.998 7 Q CA 0.752 56.570 55.803 0.024 0.000 0.847 7 Q CB 0.109 28.859 28.738 0.020 0.000 0.988 7 Q HN 0.322 8.614 8.270 0.036 0.000 0.558 8 K N -2.408 118.016 120.400 0.040 0.000 2.436 8 K HA 0.142 4.482 4.320 0.034 0.000 0.198 8 K C -0.925 175.715 176.600 0.065 0.000 1.174 8 K CA 0.251 56.563 56.287 0.041 0.000 0.951 8 K CB 1.422 33.940 32.500 0.030 0.000 1.040 8 K HN 0.097 8.373 8.250 0.043 0.000 0.536 9 E N 0.323 120.580 120.200 0.096 0.000 2.212 9 E HA 0.144 4.593 4.350 0.166 0.000 0.268 9 E C -1.403 175.346 176.600 0.248 0.000 0.902 9 E CA -1.347 55.160 56.400 0.178 0.000 0.779 9 E CB 1.743 31.548 29.700 0.175 0.000 1.172 9 E HN -0.782 7.819 8.360 0.079 -0.194 0.409 10 Y N 2.015 122.338 120.300 0.038 0.000 2.497 10 Y HA -0.098 4.477 4.550 0.043 0.000 0.334 10 Y C -1.505 174.443 175.900 0.081 0.000 1.199 10 Y CA -0.727 57.406 58.100 0.056 0.000 1.425 10 Y CB 0.436 38.937 38.460 0.069 0.000 1.291 10 Y HN 0.115 8.763 8.280 0.613 0.000 0.562 11 K N 0.817 121.129 120.400 -0.148 0.000 2.507 11 K HA 0.161 4.228 4.320 -0.422 0.000 0.284 11 K C -1.480 175.030 176.600 -0.151 0.000 1.038 11 K CA -2.366 53.782 56.287 -0.232 0.000 0.903 11 K CB 2.579 35.011 32.500 -0.112 0.000 1.531 11 K HN -0.385 7.859 8.250 -0.009 0.000 0.430 12 C N 1.533 120.742 119.300 -0.152 0.000 2.494 12 C HA -0.401 3.973 4.460 -0.144 0.000 0.399 12 C C 1.369 176.311 174.990 -0.081 0.000 1.388 12 C CA 2.906 61.848 59.018 -0.128 0.000 1.657 12 C CB -0.739 26.922 27.740 -0.132 0.000 2.585 12 C HN 0.442 8.576 8.230 -0.160 0.000 0.601 13 G N 6.777 115.535 108.800 -0.069 0.000 2.176 13 G HA2 -0.431 3.497 3.960 -0.053 0.000 0.253 13 G HA3 -0.431 3.500 3.960 -0.048 0.000 0.253 13 G C -1.641 173.250 174.900 -0.015 0.000 0.979 13 G CA 0.092 45.164 45.100 -0.046 0.000 0.641 13 G HN 0.094 8.335 8.290 -0.081 0.000 0.530 14 D N 0.719 121.122 120.400 0.004 0.000 2.277 14 D HA 0.118 4.775 4.640 0.028 0.000 0.249 14 D C -1.229 175.111 176.300 0.066 0.000 1.134 14 D CA -0.449 53.579 54.000 0.047 0.000 0.863 14 D CB 1.265 42.129 40.800 0.105 0.000 1.143 14 D HN -0.389 7.902 8.370 -0.013 0.071 0.458 15 L N 5.587 126.834 121.223 0.039 0.000 2.282 15 L HA 0.154 4.537 4.340 0.072 0.000 0.288 15 L C -1.690 175.183 176.870 0.006 0.000 1.033 15 L CA -0.577 54.277 54.840 0.023 0.000 0.807 15 L CB 0.726 42.761 42.059 -0.039 0.000 1.209 15 L HN 0.174 8.412 8.230 0.012 0.000 0.423 16 V N -0.229 119.698 119.914 0.022 0.000 3.181 16 V HA 0.365 4.488 4.120 0.005 0.000 0.307 16 V C -2.309 173.776 176.094 -0.014 0.000 1.310 16 V CA -2.121 60.204 62.300 0.042 0.000 1.067 16 V CB 2.530 34.447 31.823 0.158 0.000 1.081 16 V HN 0.305 8.522 8.190 0.045 0.000 0.453 17 F N 0.731 120.693 119.950 0.020 0.000 2.390 17 F HA 0.343 4.989 4.527 -0.013 -0.127 0.361 17 F C -0.890 175.062 175.800 0.254 0.000 1.124 17 F CA -0.939 57.048 58.000 -0.023 0.000 1.149 17 F CB 1.183 39.983 39.000 -0.333 0.000 1.160 17 F HN -0.328 8.127 8.300 0.259 0.000 0.501 18 A N 6.647 129.753 122.820 0.476 0.000 2.318 18 A HA 1.053 5.924 4.320 0.567 -0.211 0.324 18 A C -1.695 176.168 177.584 0.465 0.000 1.170 18 A CA -2.263 50.028 52.037 0.424 0.000 0.810 18 A CB 3.197 22.280 19.000 0.138 0.000 1.198 18 A HN 1.133 9.410 8.150 0.213 0.000 0.484 19 K N 3.293 123.852 120.400 0.266 0.000 2.208 19 K HA 0.300 4.894 4.320 0.456 0.000 0.247 19 K C -1.816 174.969 176.600 0.307 0.000 0.953 19 K CA -1.527 54.860 56.287 0.167 0.000 0.837 19 K CB 2.613 34.825 32.500 -0.481 0.000 1.131 19 K HN 0.113 8.436 8.250 0.123 0.000 0.431 20 M N 0.039 119.843 119.600 0.340 0.000 2.658 20 M HA 0.354 4.919 4.480 0.143 0.000 0.295 20 M C -1.028 175.337 176.300 0.109 0.000 1.248 20 M CA -0.796 54.616 55.300 0.186 0.000 0.843 20 M CB 4.536 37.172 32.600 0.059 0.000 1.749 20 M HN -0.032 8.505 8.290 0.411 0.000 0.464 21 K N 2.527 122.951 120.400 0.040 0.000 2.430 21 K HA -0.182 4.147 4.320 0.015 0.000 0.280 21 K C 1.081 177.701 176.600 0.032 0.000 1.063 21 K CA 2.209 58.508 56.287 0.020 0.000 1.071 21 K CB -0.917 31.583 32.500 0.000 0.000 0.899 21 K HN 0.558 8.820 8.250 0.019 0.000 0.473 22 G N 2.733 111.553 108.800 0.033 0.000 2.225 22 G HA2 -0.390 3.577 3.960 0.013 0.000 0.254 22 G HA3 -0.390 3.588 3.960 0.030 0.000 0.254 22 G C -1.202 173.747 174.900 0.081 0.000 0.988 22 G CA 0.058 45.180 45.100 0.037 0.000 0.625 22 G HN 0.578 8.879 8.290 0.017 0.000 0.527 23 Y N 3.286 123.544 120.300 -0.070 0.000 2.352 23 Y HA 0.384 4.838 4.550 -0.161 0.000 0.339 23 Y C -2.068 173.823 175.900 -0.015 0.000 0.992 23 Y CA -2.975 55.067 58.100 -0.097 0.000 1.100 23 Y CB 1.729 40.136 38.460 -0.088 0.000 1.192 23 Y HN -0.068 8.081 8.280 0.176 0.237 0.458 24 P HA 0.067 4.512 4.420 0.040 0.000 0.274 24 P C -1.291 176.217 177.300 0.346 0.000 1.237 24 P CA -0.773 62.340 63.100 0.021 0.000 0.793 24 P CB 1.378 33.139 31.700 0.102 0.000 0.977 25 H N 0.295 119.544 119.070 0.298 0.000 3.243 25 H HA -0.392 4.507 4.556 0.387 -0.110 0.267 25 H C -0.792 174.985 175.328 0.747 0.000 0.875 25 H CA 1.523 57.787 56.048 0.360 0.000 1.413 25 H CB -0.251 29.504 29.762 -0.012 0.000 1.459 25 H HN 0.360 8.790 8.280 0.249 0.000 0.536 26 W N 4.996 126.600 121.300 0.506 0.000 2.647 26 W HA 0.455 5.348 4.660 0.389 0.000 0.353 26 W C -2.252 174.309 176.519 0.070 0.000 1.080 26 W CA -3.231 54.315 57.345 0.335 0.000 1.208 26 W CB 3.644 33.343 29.460 0.399 0.000 1.396 26 W HN 0.891 9.453 8.180 0.822 0.111 0.573 27 P HA 0.132 4.118 4.420 -0.723 0.000 0.273 27 P C -2.236 174.997 177.300 -0.112 0.000 1.319 27 P CA -0.277 62.525 63.100 -0.497 0.000 0.885 27 P CB -1.011 30.280 31.700 -0.683 0.000 1.015 28 A N 4.665 127.393 122.820 -0.154 0.000 2.401 28 A HA 0.765 5.221 4.320 0.068 -0.095 0.310 28 A C -2.066 175.567 177.584 0.081 0.000 1.075 28 A CA -1.979 50.008 52.037 -0.083 0.000 0.746 28 A CB 4.072 22.759 19.000 -0.522 0.000 1.277 28 A HN 0.347 8.385 8.150 -0.186 0.000 0.425 29 R N 0.053 120.630 120.500 0.128 0.000 2.549 29 R HA 0.363 4.790 4.340 0.145 0.000 0.267 29 R C -1.121 175.249 176.300 0.117 0.000 1.045 29 R CA -1.371 54.809 56.100 0.133 0.000 1.115 29 R CB 3.108 33.468 30.300 0.099 0.000 1.121 29 R HN 0.723 8.927 8.270 0.041 0.091 0.543 30 I N 0.436 121.062 120.570 0.093 0.000 2.472 30 I HA 0.137 4.392 4.170 0.142 0.000 0.290 30 I C -1.279 174.818 176.117 -0.033 0.000 1.016 30 I CA -0.910 60.437 61.300 0.079 0.000 1.348 30 I CB 1.226 39.290 38.000 0.107 0.000 1.417 30 I HN 0.379 8.636 8.210 0.079 0.000 0.521 31 D N 6.058 126.406 120.400 -0.087 0.000 2.736 31 D HA 0.340 4.876 4.640 -0.174 0.000 0.223 31 D C -1.861 174.260 176.300 -0.299 0.000 1.231 31 D CA -0.726 53.184 54.000 -0.151 0.000 0.818 31 D CB 4.355 45.134 40.800 -0.035 0.000 1.587 31 D HN 0.396 8.720 8.370 -0.076 0.000 0.463 32 E N 0.261 120.292 120.200 -0.283 0.000 2.277 32 E HA 0.219 4.211 4.350 -0.597 0.000 0.274 32 E C -0.737 175.791 176.600 -0.120 0.000 1.022 32 E CA -1.055 55.154 56.400 -0.319 0.000 0.853 32 E CB 2.055 31.613 29.700 -0.235 0.000 1.086 32 E HN 0.262 8.497 8.360 -0.208 0.000 0.397 33 M N 2.513 122.078 119.600 -0.058 0.000 2.292 33 M HA 0.261 4.799 4.480 0.097 0.000 0.342 33 M C -1.950 174.374 176.300 0.040 0.000 1.538 33 M CA -1.437 53.898 55.300 0.057 0.000 1.163 33 M CB -0.861 31.806 32.600 0.112 0.000 1.823 33 M HN 0.347 8.584 8.290 -0.088 0.000 0.462 34 P HA 0.235 4.665 4.420 0.018 0.000 0.275 34 P C -1.553 175.772 177.300 0.042 0.000 1.266 34 P CA -0.826 62.295 63.100 0.035 0.000 0.793 34 P CB 0.861 32.582 31.700 0.036 0.000 1.074 35 E N -5.293 114.924 120.200 0.029 0.000 3.843 35 E HA 0.105 4.669 4.350 0.031 -0.196 0.189 35 E C -1.304 175.308 176.600 0.020 0.000 1.013 35 E CA -0.378 56.037 56.400 0.025 0.000 1.395 35 E CB -0.005 29.706 29.700 0.018 0.000 1.136 35 E HN 0.381 8.753 8.360 0.021 0.000 0.444 36 A N 1.625 124.459 122.820 0.024 0.000 2.106 36 A HA 0.065 4.394 4.320 0.015 0.000 0.218 36 A C 1.516 179.113 177.584 0.022 0.000 1.718 36 A CA 0.303 52.352 52.037 0.019 0.000 0.768 36 A CB -0.617 18.393 19.000 0.017 0.000 1.321 36 A HN -0.114 8.054 8.150 0.031 0.000 0.567 37 A N -1.073 121.764 122.820 0.029 0.000 1.883 37 A HA -0.118 4.216 4.320 0.024 0.000 0.217 37 A C -0.227 177.376 177.584 0.030 0.000 1.186 37 A CA 2.228 54.283 52.037 0.031 0.000 0.624 37 A CB -0.031 18.992 19.000 0.039 0.000 0.822 37 A HN 0.101 8.271 8.150 0.033 0.000 0.444 38 V N -8.920 111.017 119.914 0.038 0.000 3.156 38 V HA 0.265 4.398 4.120 0.022 0.000 0.310 38 V C -2.153 173.956 176.094 0.025 0.000 1.234 38 V CA -2.009 60.310 62.300 0.031 0.000 1.065 38 V CB 2.884 34.732 31.823 0.042 0.000 1.088 38 V HN -0.733 7.484 8.190 0.046 0.000 0.451 39 K N 1.021 121.427 120.400 0.010 0.000 2.299 39 K HA 0.230 4.556 4.320 0.009 0.000 0.268 39 K C -1.013 175.580 176.600 -0.012 0.000 1.075 39 K CA -0.323 55.965 56.287 0.002 0.000 0.936 39 K CB 0.273 32.770 32.500 -0.004 0.000 1.228 39 K HN 0.292 8.545 8.250 0.004 0.000 0.454 40 S N 4.604 120.304 115.700 -0.000 0.000 2.612 40 S HA 0.041 4.476 4.470 -0.058 0.000 0.253 40 S C -0.557 174.020 174.600 -0.038 0.000 1.346 40 S CA 1.176 59.364 58.200 -0.020 0.000 0.976 40 S CB 0.620 63.838 63.200 0.029 0.000 0.949 40 S HN 0.109 8.429 8.310 0.017 0.000 0.584 41 T N -1.716 112.803 114.554 -0.060 0.000 2.804 41 T HA 0.167 4.498 4.350 -0.032 0.000 0.272 41 T C -1.813 172.886 174.700 -0.002 0.000 0.986 41 T CA -2.013 60.060 62.100 -0.045 0.000 0.999 41 T CB 1.682 70.497 68.868 -0.089 0.000 1.307 41 T HN -0.281 7.908 8.240 -0.084 0.000 0.586 42 A N -1.255 121.566 122.820 0.003 0.000 2.263 42 A HA 0.124 4.474 4.320 0.049 0.000 0.318 42 A C -0.500 177.105 177.584 0.035 0.000 1.111 42 A CA -0.818 51.236 52.037 0.029 0.000 0.901 42 A CB 0.805 19.817 19.000 0.020 0.000 1.280 42 A HN -0.096 8.048 8.150 -0.011 0.000 0.503 43 N N -2.965 115.762 118.700 0.046 0.000 2.669 43 N HA -0.404 4.357 4.740 0.035 0.000 0.266 43 N C -1.778 173.772 175.510 0.066 0.000 1.024 43 N CA 0.949 54.024 53.050 0.041 0.000 0.766 43 N CB -1.715 36.786 38.487 0.023 0.000 0.898 43 N HN 0.210 8.618 8.380 0.047 0.000 0.548 44 K N -4.683 115.791 120.400 0.124 0.000 2.622 44 K HA 0.127 4.555 4.320 0.180 0.000 0.273 44 K C -2.546 174.284 176.600 0.384 0.000 0.957 44 K CA -0.308 56.095 56.287 0.192 0.000 0.861 44 K CB 2.407 34.977 32.500 0.117 0.000 1.405 44 K HN -0.509 7.831 8.250 0.150 0.000 0.406 45 Y N -0.359 120.040 120.300 0.164 0.000 2.536 45 Y HA 0.154 4.790 4.550 0.143 0.000 0.347 45 Y C -2.070 173.961 175.900 0.217 0.000 1.000 45 Y CA -2.045 56.158 58.100 0.171 0.000 1.051 45 Y CB 4.591 43.154 38.460 0.172 0.000 1.259 45 Y HN -0.080 8.446 8.280 0.411 0.000 0.468 46 Q N 1.639 121.512 119.800 0.122 0.000 2.279 46 Q HA 0.189 4.645 4.340 0.194 0.000 0.256 46 Q C -2.246 173.838 176.000 0.139 0.000 0.937 46 Q CA -0.325 55.556 55.803 0.129 0.000 0.933 46 Q CB 1.547 30.333 28.738 0.080 0.000 1.189 46 Q HN 0.130 8.312 8.270 -0.146 0.000 0.417 47 V N 5.610 125.631 119.914 0.178 0.000 2.540 47 V HA 0.415 4.916 4.120 0.243 -0.236 0.302 47 V C -1.984 174.267 176.094 0.260 0.000 1.035 47 V CA -1.391 61.063 62.300 0.257 0.000 0.873 47 V CB 3.290 35.325 31.823 0.353 0.000 0.992 47 V HN 0.218 8.471 8.190 0.105 0.000 0.428 48 F N 7.183 127.171 119.950 0.064 0.000 2.375 48 F HA 0.214 4.746 4.527 0.009 0.000 0.361 48 F C -1.664 174.140 175.800 0.006 0.000 1.117 48 F CA -1.456 56.529 58.000 -0.025 0.000 1.037 48 F CB 2.434 41.303 39.000 -0.219 0.000 1.192 48 F HN 0.761 9.322 8.300 0.318 -0.070 0.452 49 F N 5.095 124.951 119.950 -0.156 0.000 2.420 49 F HA -0.016 4.590 4.527 0.132 0.000 0.352 49 F C -0.540 175.233 175.800 -0.045 0.000 1.108 49 F CA -0.021 57.979 58.000 0.001 0.000 1.162 49 F CB 0.142 39.150 39.000 0.014 0.000 1.118 49 F HN 0.969 9.276 8.300 0.182 0.103 0.510 50 F N 4.679 124.717 119.950 0.146 0.000 2.094 50 F HA -0.248 4.241 4.527 -0.064 0.000 0.291 50 F C 1.274 177.187 175.800 0.188 0.000 1.109 50 F CA 3.677 61.707 58.000 0.050 0.000 1.221 50 F CB 0.267 39.240 39.000 -0.044 0.000 1.014 50 F HN -0.053 8.448 8.300 0.336 0.000 0.473 51 G N -3.697 105.423 108.800 0.534 0.000 2.649 51 G HA2 -0.398 3.845 3.960 0.472 0.000 0.220 51 G HA3 -0.398 4.163 3.960 1.000 0.000 0.220 51 G C 0.409 175.641 174.900 0.553 0.000 1.189 51 G CA 2.370 47.851 45.100 0.635 0.000 0.777 51 G HN -0.071 8.524 8.290 0.508 0.000 0.602 52 T N -3.476 111.387 114.554 0.515 0.000 2.942 52 T HA -0.235 4.272 4.350 0.262 0.000 0.265 52 T C 0.566 175.429 174.700 0.272 0.000 1.062 52 T CA 0.928 63.198 62.100 0.282 0.000 1.139 52 T CB 0.772 69.682 68.868 0.070 0.000 0.883 52 T HN -0.436 8.187 8.240 0.638 0.000 0.468 53 H N -0.468 118.693 119.070 0.153 0.000 2.931 53 H HA -0.359 4.350 4.556 0.072 -0.110 0.290 53 H C -2.137 173.136 175.328 -0.092 0.000 1.264 53 H CA 0.869 56.954 56.048 0.062 0.000 1.140 53 H CB -1.562 28.259 29.762 0.099 0.000 1.343 53 H HN -0.205 8.063 8.280 0.300 0.192 0.403 54 E N -3.842 116.309 120.200 -0.082 0.000 2.408 54 E HA 0.321 4.477 4.350 -0.323 0.000 0.275 54 E C -1.748 174.517 176.600 -0.559 0.000 0.935 54 E CA -1.782 54.431 56.400 -0.312 0.000 0.775 54 E CB 3.397 32.942 29.700 -0.258 0.000 1.277 54 E HN -0.592 7.759 8.360 -0.015 0.000 0.455 55 T N 2.646 116.759 114.554 -0.735 0.000 2.907 55 T HA 0.737 4.843 4.350 -0.678 -0.163 0.284 55 T C -0.813 173.532 174.700 -0.592 0.000 1.004 55 T CA -0.101 61.546 62.100 -0.755 0.000 1.063 55 T CB 1.007 69.354 68.868 -0.869 0.000 0.992 55 T HN 0.251 8.111 8.240 -0.634 0.000 0.483 56 A N 3.953 126.479 122.820 -0.490 0.000 2.520 56 A HA 0.320 4.231 4.320 -0.682 0.000 0.298 56 A C -2.113 175.285 177.584 -0.310 0.000 1.051 56 A CA -0.507 51.226 52.037 -0.507 0.000 0.690 56 A CB 2.337 21.030 19.000 -0.512 0.000 1.281 56 A HN 0.785 8.650 8.150 -0.300 0.105 0.402 57 F N 1.742 121.684 119.950 -0.014 0.000 2.468 57 F HA 0.202 4.911 4.527 0.081 -0.133 0.356 57 F C -0.384 175.468 175.800 0.088 0.000 1.167 57 F CA 0.233 58.264 58.000 0.050 0.000 1.135 57 F CB -0.615 38.402 39.000 0.029 0.000 1.197 57 F HN 0.241 8.295 8.300 -0.409 0.000 0.569 58 L N 1.896 123.294 121.223 0.293 0.000 2.277 58 L HA 0.429 4.908 4.340 0.232 0.000 0.254 58 L C -1.276 175.783 176.870 0.315 0.000 1.044 58 L CA -1.779 53.226 54.840 0.275 0.000 0.842 58 L CB 4.832 47.065 42.059 0.291 0.000 1.422 58 L HN -0.036 8.374 8.230 0.300 0.000 0.422 59 G N -2.329 106.629 108.800 0.264 0.000 3.262 59 G HA2 0.538 4.668 3.960 0.285 0.000 0.229 59 G HA3 0.538 4.588 3.960 0.151 0.000 0.229 59 G C -1.638 173.401 174.900 0.232 0.000 1.280 59 G CA -0.318 44.920 45.100 0.229 0.000 0.951 59 G HN -0.150 8.278 8.290 0.230 0.000 0.589 60 P HA 0.014 4.543 4.420 0.182 0.000 0.227 60 P C 0.885 178.293 177.300 0.180 0.000 1.161 60 P CA 1.076 64.253 63.100 0.129 0.000 0.788 60 P CB 0.510 32.208 31.700 -0.003 0.000 0.822 61 K N -1.754 118.744 120.400 0.162 0.000 2.288 61 K HA -0.196 4.261 4.320 0.228 0.000 0.201 61 K C -0.157 176.560 176.600 0.194 0.000 1.048 61 K CA 2.419 58.814 56.287 0.180 0.000 0.956 61 K CB -0.487 32.081 32.500 0.113 0.000 0.746 61 K HN 0.212 8.516 8.250 0.128 0.023 0.461 62 D N -2.146 118.382 120.400 0.213 0.000 2.402 62 D HA 0.138 4.848 4.640 0.117 0.000 0.216 62 D C -1.897 174.604 176.300 0.335 0.000 1.128 62 D CA 0.073 54.199 54.000 0.211 0.000 0.833 62 D CB 1.165 42.096 40.800 0.219 0.000 0.971 62 D HN -0.728 7.619 8.370 0.220 0.155 0.503 63 L N -1.460 120.011 121.223 0.412 0.000 2.410 63 L HA 0.332 5.191 4.340 0.561 -0.182 0.270 63 L C -2.167 175.061 176.870 0.597 0.000 0.983 63 L CA -0.829 54.301 54.840 0.483 0.000 0.822 63 L CB 3.569 45.852 42.059 0.374 0.000 1.285 63 L HN -0.625 7.627 8.230 0.377 0.204 0.409 64 F N 2.586 122.691 119.950 0.259 0.000 2.547 64 F HA 0.542 5.121 4.527 0.086 0.000 0.316 64 F C -2.778 173.067 175.800 0.075 0.000 1.121 64 F CA -3.503 54.569 58.000 0.119 0.000 0.911 64 F CB 3.994 43.056 39.000 0.103 0.000 1.179 64 F HN 0.689 9.344 8.300 0.591 0.000 0.443 65 P HA 0.185 4.674 4.420 0.115 0.000 0.274 65 P C -0.285 177.082 177.300 0.111 0.000 1.246 65 P CA -1.273 61.857 63.100 0.051 0.000 0.795 65 P CB 1.369 33.042 31.700 -0.045 0.000 1.006 66 Y N 2.844 123.169 120.300 0.042 0.000 2.165 66 Y HA -0.391 4.229 4.550 0.116 0.000 0.286 66 Y C 1.894 177.812 175.900 0.029 0.000 1.155 66 Y CA 3.384 61.519 58.100 0.059 0.000 1.164 66 Y CB -0.336 38.138 38.460 0.025 0.000 0.978 66 Y HN 0.538 8.985 8.280 0.280 0.000 0.513 67 E N -1.453 118.586 120.200 -0.267 0.000 2.070 67 E HA -0.406 3.556 4.350 -0.647 0.000 0.197 67 E C 2.735 179.169 176.600 -0.277 0.000 1.004 67 E CA 4.298 60.477 56.400 -0.368 0.000 0.805 67 E CB -0.757 28.849 29.700 -0.156 0.000 0.744 67 E HN 0.498 8.862 8.360 0.006 0.000 0.451 68 E N -1.847 118.238 120.200 -0.192 0.000 2.051 68 E HA -0.242 4.031 4.350 -0.128 0.000 0.189 68 E C 2.183 178.805 176.600 0.037 0.000 0.979 68 E CA 2.879 59.193 56.400 -0.143 0.000 0.803 68 E CB -0.094 29.356 29.700 -0.416 0.000 0.761 68 E HN -0.452 7.799 8.360 -0.181 0.000 0.451 69 S N 0.379 116.134 115.700 0.091 0.000 2.353 69 S HA -0.391 4.235 4.470 0.260 0.000 0.222 69 S C 2.121 176.747 174.600 0.044 0.000 1.035 69 S CA 3.667 61.950 58.200 0.139 0.000 1.025 69 S CB 0.253 63.522 63.200 0.114 0.000 0.902 69 S HN 0.477 8.696 8.310 0.049 0.120 0.440 70 K N -0.988 119.346 120.400 -0.111 0.000 2.211 70 K HA -0.169 4.305 4.320 -0.035 -0.175 0.203 70 K C 1.941 178.480 176.600 -0.102 0.000 1.050 70 K CA 1.850 58.042 56.287 -0.158 0.000 0.945 70 K CB -0.649 31.560 32.500 -0.484 0.000 0.732 70 K HN 0.410 8.378 8.250 -0.243 0.137 0.451 71 E N -0.873 119.271 120.200 -0.094 0.000 2.085 71 E HA -0.262 4.047 4.350 -0.067 0.000 0.194 71 E C 0.900 177.525 176.600 0.041 0.000 0.994 71 E CA 2.356 58.733 56.400 -0.038 0.000 0.801 71 E CB 0.305 29.984 29.700 -0.034 0.000 0.743 71 E HN -0.458 7.674 8.360 -0.119 0.156 0.453 72 K N -3.780 116.686 120.400 0.111 0.000 2.218 72 K HA 0.032 4.454 4.320 0.171 0.000 0.214 72 K C 0.792 177.618 176.600 0.375 0.000 1.033 72 K CA 1.306 57.717 56.287 0.206 0.000 0.949 72 K CB 1.252 33.861 32.500 0.180 0.000 0.993 72 K HN -0.497 7.735 8.250 0.118 0.088 0.464 73 F N -3.387 116.557 119.950 -0.010 0.000 1.965 73 F HA 0.106 4.624 4.527 -0.015 0.000 0.237 73 F C 0.490 176.269 175.800 -0.036 0.000 1.132 73 F CA 0.884 58.869 58.000 -0.024 0.000 1.272 73 F CB 1.771 40.749 39.000 -0.035 0.000 1.657 73 F HN -0.102 8.376 8.300 0.297 0.000 0.525 74 G N -1.238 107.641 108.800 0.131 0.000 2.184 74 G HA2 -0.379 3.500 3.960 -0.135 0.000 0.264 74 G HA3 -0.379 3.598 3.960 0.075 0.028 0.264 74 G C -1.073 173.785 174.900 -0.069 0.000 0.975 74 G CA 0.869 45.962 45.100 -0.012 0.000 0.642 74 G HN 0.473 8.859 8.290 0.160 0.000 0.536 75 K N -0.612 119.796 120.400 0.013 0.000 2.626 75 K HA 0.434 4.828 4.320 0.125 0.000 0.223 75 K C -2.823 173.869 176.600 0.153 0.000 0.992 75 K CA -3.263 53.072 56.287 0.079 0.000 1.024 75 K CB -0.346 32.183 32.500 0.048 0.000 1.225 75 K HN -0.349 7.907 8.250 0.134 0.074 0.498 76 P HA -0.051 4.499 4.420 0.217 0.000 0.277 76 P C -1.108 176.314 177.300 0.203 0.000 1.276 76 P CA -0.880 62.368 63.100 0.247 0.000 0.788 76 P CB 0.488 32.372 31.700 0.308 0.000 1.114 77 N N -0.222 118.604 118.700 0.211 0.000 2.294 77 N HA -0.322 4.418 4.740 0.001 0.000 0.248 77 N C 0.398 175.788 175.510 -0.200 0.000 1.242 77 N CA 1.123 54.215 53.050 0.071 0.000 0.848 77 N CB 0.187 38.768 38.487 0.157 0.000 1.084 77 N HN 0.056 8.593 8.380 0.262 0.000 0.457 78 K N 3.789 123.923 120.400 -0.443 0.000 2.206 78 K HA 0.013 3.147 4.320 -1.977 0.000 0.268 78 K C -0.801 175.690 176.600 -0.181 0.000 1.111 78 K CA -0.349 55.452 56.287 -0.809 0.000 0.955 78 K CB -0.670 31.439 32.500 -0.652 0.000 1.406 78 K HN 0.156 8.248 8.250 -0.264 0.000 0.427 79 R N 4.067 124.660 120.500 0.155 0.000 2.719 79 R HA 0.183 4.623 4.340 0.167 0.000 0.233 79 R C 0.758 177.262 176.300 0.340 0.000 1.257 79 R CA -1.544 54.742 56.100 0.310 0.000 1.109 79 R CB 1.365 31.948 30.300 0.473 0.000 1.447 79 R HN -0.269 8.219 8.270 0.363 0.000 0.537 80 K N 0.345 120.921 120.400 0.294 0.000 2.025 80 K HA -0.225 4.215 4.320 0.200 0.000 0.207 80 K C 2.075 178.886 176.600 0.350 0.000 1.049 80 K CA 3.246 59.685 56.287 0.253 0.000 0.933 80 K CB -0.179 32.429 32.500 0.180 0.000 0.714 80 K HN 0.433 8.835 8.250 0.254 0.000 0.438 81 G N -2.423 106.670 108.800 0.489 0.000 2.598 81 G HA2 -0.152 4.248 3.960 0.454 0.000 0.215 81 G HA3 -0.152 4.236 3.960 0.713 0.000 0.215 81 G C 0.409 175.730 174.900 0.702 0.000 1.131 81 G CA 1.267 46.740 45.100 0.621 0.000 0.785 81 G HN 0.175 8.754 8.290 0.482 0.000 0.539 82 F N 1.657 121.861 119.950 0.422 0.000 2.219 82 F HA -0.015 4.013 4.527 -0.831 0.000 0.294 82 F C 1.253 177.014 175.800 -0.065 0.000 1.086 82 F CA 1.548 59.424 58.000 -0.207 0.000 1.330 82 F CB 0.819 39.684 39.000 -0.225 0.000 1.047 82 F HN -0.519 8.117 8.300 0.764 0.122 0.495 83 S N 0.071 116.057 115.700 0.476 0.000 2.338 83 S HA -0.353 4.435 4.470 0.529 0.000 0.218 83 S C 2.232 177.000 174.600 0.280 0.000 1.032 83 S CA 4.349 62.777 58.200 0.380 0.000 0.999 83 S CB -0.128 63.205 63.200 0.222 0.000 0.905 83 S HN -0.358 8.227 8.310 0.458 0.000 0.439 84 E N -0.522 119.807 120.200 0.214 0.000 2.204 84 E HA -0.179 4.278 4.350 0.179 0.000 0.194 84 E C 2.516 179.240 176.600 0.206 0.000 0.989 84 E CA 2.289 58.807 56.400 0.197 0.000 0.824 84 E CB -0.484 29.320 29.700 0.173 0.000 0.756 84 E HN -0.447 8.048 8.360 0.225 0.000 0.477 85 G N 0.156 109.052 108.800 0.160 0.000 2.434 85 G HA2 -0.227 3.849 3.960 0.193 0.000 0.214 85 G HA3 -0.227 3.896 3.960 0.023 -0.149 0.214 85 G C 1.140 175.962 174.900 -0.130 0.000 1.202 85 G CA 1.370 46.512 45.100 0.071 0.000 0.788 85 G HN -0.741 7.451 8.290 0.179 0.206 0.539 86 L N 0.470 121.523 121.223 -0.283 0.000 2.187 86 L HA -0.203 3.811 4.340 -0.543 0.000 0.213 86 L C 1.289 177.998 176.870 -0.267 0.000 1.100 86 L CA 2.818 57.419 54.840 -0.397 0.000 0.765 86 L CB -0.608 41.169 42.059 -0.470 0.000 0.904 86 L HN 0.085 8.005 8.230 -0.323 0.117 0.437 87 W N -1.970 119.212 121.300 -0.197 0.000 2.737 87 W HA -0.128 4.439 4.660 -0.155 0.000 0.262 87 W C 1.819 178.254 176.519 -0.139 0.000 1.282 87 W CA 3.192 60.456 57.345 -0.135 0.000 1.386 87 W CB 0.271 29.701 29.460 -0.050 0.000 1.099 87 W HN -0.305 7.912 8.180 0.252 0.114 0.621 88 E N -0.504 119.728 120.200 0.054 0.000 2.274 88 E HA -0.276 4.147 4.350 0.123 0.000 0.194 88 E C 1.904 178.361 176.600 -0.237 0.000 0.996 88 E CA 3.448 59.874 56.400 0.043 0.000 0.840 88 E CB -0.090 29.721 29.700 0.185 0.000 0.772 88 E HN -0.546 7.587 8.360 0.058 0.263 0.491 89 I N -0.761 119.426 120.570 -0.638 0.000 2.810 89 I HA -0.053 3.129 4.170 -1.646 0.000 0.262 89 I C 1.902 177.619 176.117 -0.667 0.000 1.131 89 I CA 2.087 62.635 61.300 -1.253 0.000 1.453 89 I CB 0.227 37.161 38.000 -1.777 0.000 1.161 89 I HN -0.503 7.272 8.210 -0.507 0.131 0.444 90 E N -0.572 119.300 120.200 -0.546 0.000 2.208 90 E HA -0.216 3.863 4.350 -0.452 0.000 0.193 90 E C 0.045 176.437 176.600 -0.348 0.000 0.988 90 E CA 1.601 57.708 56.400 -0.488 0.000 0.828 90 E CB 0.673 29.988 29.700 -0.643 0.000 0.763 90 E HN -0.213 7.820 8.360 -0.546 0.000 0.478 91 N N -1.925 116.634 118.700 -0.234 0.000 2.765 91 N HA 0.177 4.885 4.740 -0.055 0.000 0.277 91 N C -1.335 174.195 175.510 0.032 0.000 1.750 91 N CA -0.898 52.132 53.050 -0.034 0.000 0.827 91 N CB 1.221 39.819 38.487 0.185 0.000 1.200 91 N HN -0.018 8.071 8.380 -0.233 0.151 0.494 92 N N 1.850 120.541 118.700 -0.016 0.000 2.374 92 N HA 0.027 5.005 4.740 0.077 -0.192 0.241 92 N C -0.154 175.411 175.510 0.092 0.000 1.262 92 N CA -0.577 52.506 53.050 0.055 0.000 0.880 92 N CB 0.038 38.562 38.487 0.062 0.000 1.105 92 N HN -0.176 8.160 8.380 -0.073 0.000 0.438 93 P HA -0.051 4.432 4.420 0.105 0.000 0.215 93 P C 0.399 177.754 177.300 0.091 0.000 1.160 93 P CA 1.201 64.370 63.100 0.116 0.000 0.869 93 P CB 0.289 32.073 31.700 0.140 0.000 0.782 94 T N 1.641 116.254 114.554 0.098 0.000 4.098 94 T HA 0.063 4.451 4.350 0.062 0.000 0.291 94 T C -0.763 173.972 174.700 0.057 0.000 1.440 94 T CA -0.192 61.953 62.100 0.073 0.000 1.164 94 T CB -0.979 67.936 68.868 0.079 0.000 1.313 94 T HN -0.146 8.169 8.240 0.125 0.000 0.951 95 V N 2.660 122.604 119.914 0.049 0.000 3.489 95 V HA -0.096 4.122 4.120 0.030 -0.081 0.297 95 V C -0.839 175.270 176.094 0.025 0.000 1.071 95 V CA 0.903 63.223 62.300 0.034 0.000 1.074 95 V CB 0.965 32.808 31.823 0.033 0.000 1.188 95 V HN -0.550 7.521 8.190 0.053 0.152 0.458 96 K N -1.400 119.010 120.400 0.016 0.000 2.256 96 K HA -0.003 4.326 4.320 0.014 0.000 0.130 96 K C -1.529 175.075 176.600 0.006 0.000 2.157 96 K CA 0.175 56.469 56.287 0.012 0.000 1.240 96 K CB -0.343 32.163 32.500 0.011 0.000 2.378 96 K HN 0.400 8.657 8.250 0.012 0.000 0.491 97 A N 1.326 124.146 122.820 0.001 0.000 2.366 97 A HA 0.127 4.444 4.320 -0.004 0.000 0.272 97 A C 0.161 177.743 177.584 -0.003 0.000 1.135 97 A CA -0.414 51.620 52.037 -0.005 0.000 0.804 97 A CB 0.309 19.300 19.000 -0.014 0.000 1.064 97 A HN -0.228 7.922 8.150 0.000 0.000 0.499 98 S N 0.859 116.559 115.700 -0.001 0.000 2.626 98 S HA -0.134 4.345 4.470 0.015 0.000 0.303 98 S C 0.107 174.708 174.600 0.002 0.000 1.256 98 S CA 1.212 59.416 58.200 0.007 0.000 1.069 98 S CB 0.495 63.700 63.200 0.007 0.000 0.807 98 S HN 0.265 8.573 8.310 -0.002 0.000 0.500 99 G N 3.995 112.808 108.800 0.021 0.000 2.429 99 G HA2 0.210 4.171 3.960 0.003 0.000 0.300 99 G HA3 0.210 4.148 3.960 -0.036 0.000 0.300 99 G C -2.808 172.135 174.900 0.072 0.000 1.598 99 G CA -0.371 44.733 45.100 0.008 0.000 0.863 99 G HN 0.211 8.525 8.290 0.039 0.000 0.614 100 Y N 0.000 120.258 120.300 -0.070 0.000 2.660 100 Y HA 0.000 4.518 4.550 -0.053 0.000 0.201 100 Y CA 0.000 58.059 58.100 -0.067 0.000 1.940 100 Y CB 0.000 38.434 38.460 -0.044 0.000 1.050 100 Y HN 0.000 8.248 8.280 -0.054 0.000 0.758