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 2hgl_2_A DATA FIRST_RESID 1 DATA SEQUENCE MMLGPEGGEG FVVKLRGLPW SCSVEDVQNF LSDCTIHDGA AGVHFIYTRE DATA SEQUENCE GRQSGEAFVE LGSEDDVKMA LKKDRESMGH RYIEVFKSHR TEMDWVLKHS DATA SEQUENCE GP 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 4.524 4.480 0.073 0.000 0.227 1 M C 0.000 176.330 176.300 0.050 0.000 1.140 1 M CA 0.000 55.346 55.300 0.076 0.000 0.988 1 M CB 0.000 32.644 32.600 0.072 0.000 1.302 2 M N 2.187 121.815 119.600 0.047 0.000 2.312 2 M HA 0.177 4.670 4.480 0.022 0.000 0.260 2 M C -0.298 176.019 176.300 0.028 0.000 1.253 2 M CA 2.014 57.333 55.300 0.031 0.000 1.114 2 M CB 2.985 35.604 32.600 0.031 0.000 1.660 2 M HN 0.921 9.789 8.290 0.058 -0.544 0.581 3 L N -3.371 117.873 121.223 0.035 0.000 3.857 3 L HA 0.303 4.658 4.340 0.025 0.000 0.369 3 L C -0.754 176.135 176.870 0.032 0.000 1.105 3 L CA -0.050 54.808 54.840 0.029 0.000 1.360 3 L CB 3.361 45.434 42.059 0.025 0.000 1.813 3 L HN -0.114 8.520 8.230 0.045 -0.377 0.630 4 G N 1.034 109.859 108.800 0.042 0.000 2.539 4 G HA2 -0.180 3.843 3.960 0.051 0.000 0.686 4 G HA3 -0.180 3.800 3.960 0.033 0.000 0.686 4 G C -2.486 172.438 174.900 0.039 0.000 1.258 4 G CA -0.370 44.755 45.100 0.042 0.000 0.846 4 G HN -0.206 8.486 8.290 0.050 -0.371 0.647 5 P HA 0.044 4.486 4.420 0.037 0.000 0.257 5 P C -0.274 177.061 177.300 0.057 0.000 1.281 5 P CA -0.383 62.737 63.100 0.035 0.000 0.826 5 P CB 0.288 31.996 31.700 0.012 0.000 1.237 6 E N -0.935 119.318 120.200 0.089 0.000 2.461 6 E HA -0.281 4.176 4.350 0.178 0.000 0.263 6 E C 0.531 177.270 176.600 0.231 0.000 1.143 6 E CA -0.446 56.062 56.400 0.179 0.000 0.994 6 E CB -0.989 28.824 29.700 0.189 0.000 0.973 6 E HN -0.474 7.841 8.360 0.077 0.091 0.457 7 G N -1.479 107.573 108.800 0.420 0.000 2.354 7 G HA2 -0.398 3.732 3.960 0.283 0.000 0.278 7 G HA3 -0.398 3.876 3.960 0.207 -0.190 0.278 7 G C -0.721 174.342 174.900 0.272 0.000 0.953 7 G CA 0.038 45.316 45.100 0.298 0.000 1.346 7 G HN -0.166 8.643 8.290 0.865 0.000 0.467 8 G N 0.272 109.202 108.800 0.217 0.000 2.320 8 G HA2 -0.030 4.080 3.960 0.251 0.000 0.296 8 G HA3 -0.030 4.119 3.960 0.315 0.000 0.296 8 G C -1.516 173.382 174.900 -0.002 0.000 1.306 8 G CA 0.062 45.288 45.100 0.211 0.000 0.836 8 G HN -0.546 7.849 8.290 0.176 0.000 0.517 9 E N -0.775 119.422 120.200 -0.005 0.000 2.318 9 E HA -0.036 4.241 4.350 -0.122 0.000 0.193 9 E C 0.386 176.876 176.600 -0.184 0.000 0.998 9 E CA 0.027 56.369 56.400 -0.096 0.000 0.859 9 E CB 0.224 29.887 29.700 -0.062 0.000 0.812 9 E HN 0.446 8.881 8.360 0.125 0.000 0.492 10 G N -1.658 107.036 108.800 -0.178 0.000 2.696 10 G HA2 0.138 3.736 3.960 -0.603 0.000 0.295 10 G HA3 0.138 4.018 3.960 -0.133 0.000 0.295 10 G C -1.098 173.661 174.900 -0.233 0.000 1.398 10 G CA -0.372 44.541 45.100 -0.312 0.000 0.920 10 G HN -0.785 7.491 8.290 -0.022 0.000 0.492 11 F N 1.560 121.546 119.950 0.059 0.000 2.869 11 F HA 0.049 4.596 4.527 0.033 0.000 0.298 11 F C -0.472 175.366 175.800 0.063 0.000 1.235 11 F CA -1.968 56.058 58.000 0.043 0.000 1.402 11 F CB -1.990 37.019 39.000 0.016 0.000 1.142 11 F HN 0.538 8.564 8.300 -0.457 0.000 0.529 12 V N 2.232 122.261 119.914 0.191 0.000 2.655 12 V HA -0.076 4.291 4.120 0.225 -0.112 0.300 12 V C -0.060 176.124 176.094 0.150 0.000 1.044 12 V CA 0.618 63.032 62.300 0.190 0.000 1.095 12 V CB -0.113 31.828 31.823 0.196 0.000 0.952 12 V HN -0.138 8.036 8.190 0.127 0.092 0.485 13 V N -0.967 119.033 119.914 0.143 0.000 2.495 13 V HA 0.800 5.101 4.120 0.082 -0.132 0.298 13 V C -1.417 174.677 176.094 0.000 0.000 1.031 13 V CA -2.922 59.427 62.300 0.081 0.000 0.871 13 V CB 2.316 34.174 31.823 0.059 0.000 0.988 13 V HN 0.821 8.992 8.190 0.165 0.118 0.432 14 K N 6.025 126.343 120.400 -0.135 0.000 2.237 14 K HA 0.278 3.910 4.320 -1.375 -0.137 0.270 14 K C -1.446 174.933 176.600 -0.370 0.000 1.015 14 K CA -0.388 55.465 56.287 -0.723 0.000 0.949 14 K CB 1.905 33.934 32.500 -0.786 0.000 0.976 14 K HN 0.768 8.905 8.250 -0.001 0.113 0.472 15 L N 2.801 123.732 121.223 -0.487 0.000 2.386 15 L HA 0.807 5.250 4.340 -0.145 -0.191 0.271 15 L C -1.483 175.229 176.870 -0.263 0.000 0.993 15 L CA -0.820 53.853 54.840 -0.278 0.000 0.819 15 L CB 3.535 45.420 42.059 -0.290 0.000 1.294 15 L HN 0.837 8.482 8.230 -0.781 0.116 0.414 16 R N 1.221 121.647 120.500 -0.123 0.000 2.564 16 R HA 0.706 5.144 4.340 -0.109 -0.164 0.284 16 R C -0.929 175.330 176.300 -0.067 0.000 1.031 16 R CA -1.585 54.471 56.100 -0.073 0.000 0.904 16 R CB 3.766 34.077 30.300 0.017 0.000 1.199 16 R HN 0.788 8.908 8.270 -0.072 0.107 0.443 17 G N 4.587 113.336 108.800 -0.085 0.000 2.545 17 G HA2 -0.260 3.659 3.960 -0.068 0.000 0.195 17 G HA3 -0.260 3.756 3.960 -0.059 -0.092 0.195 17 G C -1.929 172.840 174.900 -0.218 0.000 1.009 17 G CA 0.074 45.114 45.100 -0.100 0.000 0.703 17 G HN 0.901 9.144 8.290 -0.078 0.000 0.479 18 L N -1.257 119.824 121.223 -0.237 0.000 2.535 18 L HA -0.071 4.090 4.340 -0.299 0.000 0.301 18 L C -1.929 174.714 176.870 -0.377 0.000 1.275 18 L CA -0.804 53.876 54.840 -0.267 0.000 0.843 18 L CB -1.466 40.496 42.059 -0.162 0.000 1.094 18 L HN -0.454 7.581 8.230 -0.216 0.066 0.532 19 P HA -0.108 3.877 4.420 -0.725 0.000 0.269 19 P C 0.162 177.296 177.300 -0.276 0.000 1.211 19 P CA 0.345 63.183 63.100 -0.436 0.000 0.781 19 P CB 0.685 32.253 31.700 -0.220 0.000 0.877 20 W N -0.222 121.102 121.300 0.041 0.000 2.982 20 W HA -0.224 4.472 4.660 0.061 0.000 0.239 20 W C -0.497 176.053 176.519 0.052 0.000 1.303 20 W CA 0.972 58.348 57.345 0.052 0.000 1.448 20 W CB -0.590 28.898 29.460 0.046 0.000 1.133 20 W HN 0.200 7.983 8.180 -0.662 0.000 0.698 21 S N -6.143 109.655 115.700 0.163 0.000 3.101 21 S HA 0.034 4.563 4.470 0.098 0.000 0.252 21 S C -0.184 174.408 174.600 -0.012 0.000 0.920 21 S CA -0.976 57.275 58.200 0.085 0.000 1.158 21 S CB -0.440 62.811 63.200 0.085 0.000 1.125 21 S HN -0.728 7.512 8.310 0.078 0.117 0.608 22 C N 3.288 122.579 119.300 -0.014 0.000 2.775 22 C HA -0.139 4.281 4.460 -0.067 0.000 0.391 22 C C -0.352 174.412 174.990 -0.377 0.000 1.295 22 C CA 1.300 60.282 59.018 -0.060 0.000 2.119 22 C CB 1.250 29.064 27.740 0.124 0.000 2.705 22 C HN -0.499 7.901 8.230 0.052 -0.139 0.710 23 S N 1.483 116.930 115.700 -0.422 0.000 2.638 23 S HA 0.159 3.657 4.470 -1.620 0.000 0.274 23 S C -0.131 174.302 174.600 -0.277 0.000 1.157 23 S CA -1.217 56.535 58.200 -0.746 0.000 0.826 23 S CB 2.469 65.455 63.200 -0.358 0.000 1.139 23 S HN -0.375 7.851 8.310 -0.141 0.000 0.474 24 V N 1.447 121.256 119.914 -0.176 0.000 2.428 24 V HA -0.442 3.875 4.120 0.328 0.000 0.255 24 V C 1.286 177.427 176.094 0.078 0.000 1.080 24 V CA 3.861 66.233 62.300 0.121 0.000 1.083 24 V CB -0.337 31.528 31.823 0.071 0.000 0.665 24 V HN 0.627 8.554 8.190 -0.438 0.000 0.461 25 E N -2.358 117.851 120.200 0.015 0.000 2.285 25 E HA -0.150 4.220 4.350 0.033 0.000 0.194 25 E C 1.920 178.546 176.600 0.043 0.000 0.997 25 E CA 2.600 59.014 56.400 0.023 0.000 0.845 25 E CB -0.406 29.293 29.700 -0.002 0.000 0.782 25 E HN -0.663 7.633 8.360 -0.040 0.040 0.491 26 D N -1.057 119.373 120.400 0.050 0.000 2.305 26 D HA -0.047 4.620 4.640 0.045 0.000 0.206 26 D C 1.559 177.946 176.300 0.146 0.000 0.974 26 D CA 2.317 56.356 54.000 0.065 0.000 0.871 26 D CB 0.265 41.077 40.800 0.020 0.000 0.947 26 D HN -0.291 7.945 8.370 0.027 0.150 0.516 27 V N 0.853 120.892 119.914 0.208 0.000 2.599 27 V HA -0.276 4.007 4.120 0.271 0.000 0.245 27 V C 1.190 177.409 176.094 0.209 0.000 1.046 27 V CA 2.731 65.182 62.300 0.252 0.000 1.065 27 V CB -0.004 31.989 31.823 0.282 0.000 0.703 27 V HN -0.491 7.653 8.190 0.192 0.161 0.464 28 Q N -1.925 117.960 119.800 0.141 0.000 2.297 28 Q HA -0.307 4.073 4.340 0.067 0.000 0.204 28 Q C 1.271 177.305 176.000 0.057 0.000 0.962 28 Q CA 2.818 58.671 55.803 0.082 0.000 0.879 28 Q CB -0.234 28.544 28.738 0.067 0.000 0.947 28 Q HN -0.612 7.745 8.270 0.145 0.000 0.462 29 N N -0.206 118.539 118.700 0.075 0.000 2.109 29 N HA -0.260 4.495 4.740 0.025 0.000 0.188 29 N C 2.214 177.765 175.510 0.069 0.000 1.034 29 N CA 2.764 55.848 53.050 0.057 0.000 0.846 29 N CB -0.184 38.337 38.487 0.056 0.000 1.010 29 N HN -0.636 7.617 8.380 0.093 0.183 0.425 30 F N 1.429 121.363 119.950 -0.026 0.000 2.202 30 F HA -0.263 4.233 4.527 -0.051 0.000 0.301 30 F C -0.486 175.296 175.800 -0.030 0.000 1.082 30 F CA 2.860 60.837 58.000 -0.038 0.000 1.313 30 F CB 0.636 39.612 39.000 -0.040 0.000 1.024 30 F HN -0.235 8.111 8.300 0.272 0.117 0.495 31 L N -5.164 115.963 121.223 -0.159 0.000 3.168 31 L HA 0.292 4.419 4.340 -0.355 0.000 0.277 31 L C 0.105 176.915 176.870 -0.100 0.000 1.308 31 L CA -1.472 53.246 54.840 -0.204 0.000 0.976 31 L CB -0.767 41.225 42.059 -0.112 0.000 1.383 31 L HN -0.076 8.074 8.230 0.052 0.111 0.572 32 S N 1.666 117.310 115.700 -0.093 0.000 2.493 32 S HA -0.286 4.160 4.470 -0.041 0.000 0.243 32 S C 0.482 175.034 174.600 -0.080 0.000 0.991 32 S CA 2.454 60.615 58.200 -0.065 0.000 0.957 32 S CB -0.386 62.784 63.200 -0.051 0.000 0.756 32 S HN -0.440 7.720 8.310 -0.114 0.081 0.521 33 D N -0.094 120.234 120.400 -0.120 0.000 2.265 33 D HA -0.206 4.377 4.640 -0.096 0.000 0.208 33 D C -1.042 175.207 176.300 -0.086 0.000 0.977 33 D CA 2.528 56.460 54.000 -0.114 0.000 0.871 33 D CB 0.324 41.028 40.800 -0.161 0.000 0.925 33 D HN 0.294 8.517 8.370 -0.167 0.047 0.485 34 C N -4.249 115.008 119.300 -0.072 0.000 3.080 34 C HA 0.189 4.611 4.460 -0.063 0.000 0.307 34 C C -1.590 173.382 174.990 -0.030 0.000 1.311 34 C CA -2.206 56.777 59.018 -0.058 0.000 1.533 34 C CB 3.235 30.935 27.740 -0.066 0.000 1.970 34 C HN -0.256 7.748 8.230 -0.074 0.181 0.467 35 T N 6.668 121.207 114.554 -0.024 0.000 2.771 35 T HA 0.270 4.624 4.350 0.008 0.000 0.281 35 T C -1.099 173.617 174.700 0.027 0.000 0.982 35 T CA -0.503 61.597 62.100 0.000 0.000 0.978 35 T CB 1.054 69.918 68.868 -0.008 0.000 0.930 35 T HN 0.415 8.954 8.240 -0.040 -0.323 0.447 36 I N 4.092 124.696 120.570 0.057 0.000 2.783 36 I HA 0.152 4.438 4.170 0.115 -0.046 0.312 36 I C 0.074 176.287 176.117 0.161 0.000 0.988 36 I CA -2.338 59.024 61.300 0.102 0.000 1.182 36 I CB 0.641 38.690 38.000 0.082 0.000 1.368 36 I HN 0.622 8.861 8.210 0.048 0.000 0.511 37 H N 4.645 123.764 119.070 0.083 0.000 3.332 37 H HA -0.307 4.302 4.556 0.087 0.000 0.235 37 H C -1.253 174.112 175.328 0.061 0.000 1.633 37 H CA 1.155 57.258 56.048 0.092 0.000 1.288 37 H CB -1.351 28.497 29.762 0.143 0.000 1.547 37 H HN 0.154 8.610 8.280 0.293 0.000 0.622 38 D N -0.503 119.935 120.400 0.065 0.000 1.590 38 D HA -0.083 4.566 4.640 0.014 0.000 0.290 38 D C -1.569 174.744 176.300 0.021 0.000 0.360 38 D CA 0.542 54.543 54.000 0.002 0.000 0.998 38 D CB -0.100 40.659 40.800 -0.069 0.000 1.624 38 D HN -0.216 8.110 8.370 0.112 0.111 0.788 39 G N -1.101 107.713 108.800 0.023 0.000 3.134 39 G HA2 -0.135 3.886 3.960 0.041 0.000 0.195 39 G HA3 -0.135 3.840 3.960 0.026 0.000 0.195 39 G C -1.440 173.478 174.900 0.029 0.000 1.054 39 G CA 0.104 45.222 45.100 0.030 0.000 0.828 39 G HN 0.002 8.301 8.290 0.016 0.000 0.462 40 A N 0.047 122.873 122.820 0.009 0.000 2.141 40 A HA 0.390 4.732 4.320 0.036 0.000 0.196 40 A C 0.685 178.248 177.584 -0.034 0.000 1.502 40 A CA 0.394 52.437 52.037 0.010 0.000 1.075 40 A CB 1.770 20.779 19.000 0.016 0.000 1.217 40 A HN 0.060 8.568 8.150 -0.002 -0.360 0.477 41 A N -1.180 121.609 122.820 -0.050 0.000 2.291 41 A HA 0.012 4.292 4.320 -0.067 0.000 0.220 41 A C -0.487 177.020 177.584 -0.127 0.000 1.262 41 A CA 1.004 52.993 52.037 -0.081 0.000 0.867 41 A CB -0.239 18.717 19.000 -0.074 0.000 0.888 41 A HN -0.129 8.395 8.150 -0.038 -0.396 0.487 42 G N -4.445 104.277 108.800 -0.130 0.000 3.443 42 G HA2 0.252 4.178 3.960 -0.057 0.000 0.252 42 G HA3 0.252 4.222 3.960 0.015 0.000 0.252 42 G C -1.556 173.195 174.900 -0.248 0.000 1.015 42 G CA -0.514 44.528 45.100 -0.097 0.000 0.891 42 G HN 0.160 8.270 8.290 -0.109 0.115 0.510 43 V N -1.396 118.312 119.914 -0.343 0.000 2.732 43 V HA 0.732 4.847 4.120 -0.205 -0.119 0.310 43 V C -1.933 173.827 176.094 -0.556 0.000 1.053 43 V CA -2.323 59.795 62.300 -0.302 0.000 0.957 43 V CB 2.606 34.437 31.823 0.013 0.000 1.018 43 V HN -0.856 7.079 8.190 -0.242 0.110 0.452 44 H N 0.947 120.027 119.070 0.017 0.000 2.996 44 H HA 0.356 5.022 4.556 0.183 0.000 0.368 44 H C -1.441 173.730 175.328 -0.261 0.000 1.185 44 H CA -1.356 54.709 56.048 0.030 0.000 1.160 44 H CB 3.554 33.326 29.762 0.017 0.000 1.820 44 H HN 0.563 8.786 8.280 -0.095 0.000 0.547 45 F N 0.268 120.170 119.950 -0.081 0.000 2.520 45 F HA 0.203 4.648 4.527 -0.137 0.000 0.322 45 F C -0.721 174.599 175.800 -0.800 0.000 1.103 45 F CA -0.886 56.935 58.000 -0.297 0.000 0.926 45 F CB 3.253 42.135 39.000 -0.197 0.000 1.154 45 F HN 0.077 8.481 8.300 0.174 0.000 0.453 46 I N 0.803 121.146 120.570 -0.378 0.000 2.612 46 I HA 0.100 4.029 4.170 -0.403 0.000 0.295 46 I C -1.545 174.441 176.117 -0.219 0.000 1.011 46 I CA -1.439 59.673 61.300 -0.314 0.000 1.326 46 I CB 1.449 39.427 38.000 -0.036 0.000 1.427 46 I HN 0.470 8.574 8.210 -0.177 0.000 0.537 47 Y N 2.391 122.752 120.300 0.102 0.000 2.457 47 Y HA 0.645 5.442 4.550 0.094 -0.190 0.343 47 Y C 0.738 176.661 175.900 0.038 0.000 0.994 47 Y CA -1.829 56.318 58.100 0.077 0.000 1.031 47 Y CB 3.088 41.589 38.460 0.068 0.000 1.246 47 Y HN 0.212 8.533 8.280 0.068 0.000 0.449 48 T N -0.126 114.544 114.554 0.194 0.000 2.951 48 T HA -0.112 4.286 4.350 0.080 0.000 0.268 48 T C 1.492 176.210 174.700 0.030 0.000 1.073 48 T CA 1.762 63.913 62.100 0.085 0.000 1.134 48 T CB 0.314 69.209 68.868 0.046 0.000 0.884 48 T HN 0.419 8.795 8.240 0.226 0.000 0.479 49 R N 0.468 120.979 120.500 0.018 0.000 2.633 49 R HA 0.268 4.586 4.340 0.102 0.084 0.348 49 R C -0.165 176.135 176.300 -0.001 0.000 1.100 49 R CA -0.690 55.435 56.100 0.040 0.000 1.068 49 R CB 0.271 30.588 30.300 0.028 0.000 1.351 49 R HN -0.117 8.142 8.270 -0.018 0.000 0.575 50 E N 0.795 120.991 120.200 -0.006 0.000 2.888 50 E HA -0.111 4.223 4.350 -0.027 0.000 0.271 50 E C 0.005 176.591 176.600 -0.023 0.000 1.527 50 E CA -0.838 55.550 56.400 -0.020 0.000 1.700 50 E CB -2.846 26.840 29.700 -0.023 0.000 1.410 50 E HN -0.236 8.052 8.360 0.004 0.074 0.445 51 G N -2.122 106.656 108.800 -0.037 0.000 2.160 51 G HA2 -0.468 3.433 3.960 -0.099 0.000 0.244 51 G HA3 -0.468 3.464 3.960 -0.046 0.000 0.244 51 G C -0.499 174.386 174.900 -0.025 0.000 1.022 51 G CA 0.150 45.217 45.100 -0.055 0.000 0.741 51 G HN -0.054 8.104 8.290 -0.046 0.104 0.508 52 R N -1.239 119.277 120.500 0.027 0.000 2.680 52 R HA 0.259 4.654 4.340 0.091 0.000 0.269 52 R C -1.907 174.531 176.300 0.229 0.000 1.026 52 R CA -1.119 55.037 56.100 0.094 0.000 0.889 52 R CB 3.295 33.621 30.300 0.043 0.000 1.241 52 R HN -0.494 7.794 8.270 0.030 0.000 0.463 53 Q N 2.767 122.731 119.800 0.272 0.000 2.259 53 Q HA 0.263 5.040 4.340 0.447 -0.169 0.246 53 Q C -0.460 175.709 176.000 0.282 0.000 0.920 53 Q CA 0.073 56.080 55.803 0.340 0.000 0.895 53 Q CB 1.935 30.869 28.738 0.327 0.000 1.220 53 Q HN 0.467 8.870 8.270 0.222 0.000 0.439 54 S N 2.594 118.447 115.700 0.255 0.000 2.624 54 S HA 0.079 4.731 4.470 0.304 0.000 0.263 54 S C 1.018 175.848 174.600 0.383 0.000 1.287 54 S CA -0.529 57.844 58.200 0.289 0.000 0.990 54 S CB 0.995 64.301 63.200 0.176 0.000 0.950 54 S HN 0.327 8.658 8.310 0.219 0.111 0.561 55 G N 1.846 110.935 108.800 0.483 0.000 3.353 55 G HA2 0.064 4.117 3.960 0.073 0.000 0.247 55 G HA3 0.064 4.062 3.960 -0.040 -0.063 0.247 55 G C -2.073 172.852 174.900 0.042 0.000 1.025 55 G CA -0.126 45.060 45.100 0.145 0.000 1.863 55 G HN 0.595 9.249 8.290 0.606 0.000 0.635 56 E N -0.490 119.733 120.200 0.039 0.000 2.390 56 E HA 0.898 5.347 4.350 -0.144 -0.185 0.277 56 E C -2.211 174.293 176.600 -0.160 0.000 0.939 56 E CA -1.069 55.284 56.400 -0.077 0.000 0.769 56 E CB 4.904 34.587 29.700 -0.029 0.000 1.251 56 E HN -0.415 7.918 8.360 0.106 0.091 0.450 57 A N 0.657 123.269 122.820 -0.345 0.000 2.581 57 A HA 0.432 4.589 4.320 -0.360 -0.052 0.290 57 A C -2.606 174.681 177.584 -0.494 0.000 1.119 57 A CA -0.607 51.138 52.037 -0.488 0.000 0.670 57 A CB 3.775 22.188 19.000 -0.977 0.000 1.280 57 A HN 0.958 8.858 8.150 -0.418 0.000 0.425 58 F N -3.755 116.036 119.950 -0.264 0.000 2.608 58 F HA 0.701 5.362 4.527 -0.073 -0.177 0.309 58 F C -0.999 174.848 175.800 0.078 0.000 1.103 58 F CA -0.444 57.509 58.000 -0.079 0.000 0.954 58 F CB 5.380 44.325 39.000 -0.092 0.000 1.267 58 F HN 0.514 8.719 8.300 -0.159 0.000 0.444 59 V N 2.189 122.253 119.914 0.250 0.000 2.509 59 V HA 0.293 4.666 4.120 0.153 -0.161 0.289 59 V C -0.935 175.297 176.094 0.230 0.000 1.026 59 V CA -0.731 61.678 62.300 0.182 0.000 0.872 59 V CB 3.065 34.930 31.823 0.070 0.000 1.017 59 V HN 1.179 9.373 8.190 0.195 0.113 0.436 60 E N 8.551 128.924 120.200 0.288 0.000 2.406 60 E HA -0.159 4.386 4.350 0.282 -0.026 0.247 60 E C -0.556 176.205 176.600 0.269 0.000 1.160 60 E CA 0.652 57.227 56.400 0.292 0.000 0.950 60 E CB -0.530 29.380 29.700 0.349 0.000 0.993 60 E HN 0.699 9.147 8.360 0.305 0.095 0.472 61 L N 4.382 125.758 121.223 0.254 0.000 2.474 61 L HA -0.164 4.270 4.340 0.157 0.000 0.259 61 L C 0.533 177.544 176.870 0.236 0.000 1.232 61 L CA 0.409 55.364 54.840 0.191 0.000 0.821 61 L CB 0.482 42.599 42.059 0.096 0.000 1.108 61 L HN 0.487 8.771 8.230 0.270 0.108 0.495 62 G N -3.060 105.807 108.800 0.112 0.000 3.042 62 G HA2 0.033 4.101 3.960 0.180 0.000 0.212 62 G HA3 0.033 4.007 3.960 0.096 0.044 0.212 62 G C -0.896 173.944 174.900 -0.100 0.000 1.166 62 G CA -0.065 45.089 45.100 0.090 0.000 0.767 62 G HN 0.448 8.672 8.290 0.060 0.103 0.546 63 S N -2.412 113.055 115.700 -0.387 0.000 2.636 63 S HA 0.130 3.586 4.470 -1.689 0.000 0.268 63 S C -1.273 172.526 174.600 -1.334 0.000 1.159 63 S CA -0.641 56.925 58.200 -1.057 0.000 0.815 63 S CB 0.825 63.706 63.200 -0.531 0.000 1.130 63 S HN -0.963 7.137 8.310 -0.272 0.047 0.471 64 E N -0.028 119.255 120.200 -1.529 0.000 2.274 64 E HA -0.173 3.987 4.350 -0.317 0.000 0.194 64 E C 1.074 177.511 176.600 -0.272 0.000 0.996 64 E CA 3.291 59.363 56.400 -0.546 0.000 0.840 64 E CB -0.100 29.512 29.700 -0.147 0.000 0.772 64 E HN 0.588 7.934 8.360 -1.691 0.000 0.491 65 D N -1.280 118.954 120.400 -0.277 0.000 2.224 65 D HA -0.209 4.360 4.640 -0.118 0.000 0.205 65 D C 1.747 177.960 176.300 -0.145 0.000 0.965 65 D CA 3.356 57.258 54.000 -0.163 0.000 0.852 65 D CB -0.522 40.195 40.800 -0.138 0.000 0.947 65 D HN -0.549 7.574 8.370 -0.371 0.025 0.494 66 D N 0.116 120.408 120.400 -0.181 0.000 2.117 66 D HA -0.272 4.310 4.640 -0.096 0.000 0.197 66 D C 2.178 178.427 176.300 -0.085 0.000 0.987 66 D CA 3.535 57.461 54.000 -0.123 0.000 0.829 66 D CB 0.062 40.795 40.800 -0.111 0.000 0.961 66 D HN -0.411 7.684 8.370 -0.269 0.114 0.460 67 V N -0.153 119.711 119.914 -0.084 0.000 2.282 67 V HA -0.479 3.645 4.120 0.006 0.000 0.249 67 V C 1.299 177.375 176.094 -0.031 0.000 1.057 67 V CA 3.659 65.947 62.300 -0.021 0.000 1.032 67 V CB -0.464 31.375 31.823 0.026 0.000 0.645 67 V HN -0.466 7.559 8.190 -0.151 0.075 0.447 68 K N -1.137 119.233 120.400 -0.049 0.000 2.103 68 K HA -0.376 3.921 4.320 -0.039 0.000 0.207 68 K C 2.410 178.974 176.600 -0.060 0.000 1.048 68 K CA 3.611 59.868 56.287 -0.049 0.000 0.930 68 K CB -0.320 32.148 32.500 -0.053 0.000 0.716 68 K HN -0.220 7.991 8.250 -0.065 0.000 0.444 69 M N -2.626 116.931 119.600 -0.072 0.000 2.213 69 M HA -0.280 4.151 4.480 -0.082 0.000 0.263 69 M C 1.792 178.033 176.300 -0.098 0.000 1.062 69 M CA 2.804 58.053 55.300 -0.083 0.000 1.105 69 M CB -0.353 32.196 32.600 -0.086 0.000 1.385 69 M HN -0.257 7.800 8.290 -0.077 0.186 0.417 70 A N -1.357 121.418 122.820 -0.076 0.000 1.930 70 A HA -0.179 4.065 4.320 -0.127 0.000 0.215 70 A C 2.328 179.885 177.584 -0.045 0.000 1.176 70 A CA 2.386 54.384 52.037 -0.065 0.000 0.632 70 A CB -0.015 18.982 19.000 -0.005 0.000 0.819 70 A HN 0.069 8.082 8.150 -0.060 0.101 0.445 71 L N -2.212 118.986 121.223 -0.043 0.000 2.187 71 L HA -0.420 3.889 4.340 -0.052 0.000 0.213 71 L C 2.528 179.363 176.870 -0.057 0.000 1.100 71 L CA 2.461 57.272 54.840 -0.050 0.000 0.765 71 L CB -1.013 41.018 42.059 -0.047 0.000 0.904 71 L HN 0.247 8.347 8.230 -0.039 0.106 0.437 72 K N -0.881 119.477 120.400 -0.069 0.000 2.127 72 K HA -0.316 3.968 4.320 -0.060 0.000 0.208 72 K C 1.296 177.856 176.600 -0.067 0.000 1.047 72 K CA 2.792 59.035 56.287 -0.073 0.000 0.927 72 K CB -0.476 31.966 32.500 -0.096 0.000 0.716 72 K HN -0.499 7.694 8.250 -0.073 0.014 0.450 73 K N -4.283 116.073 120.400 -0.074 0.000 2.410 73 K HA 0.326 4.639 4.320 -0.012 0.000 0.200 73 K C 0.339 177.013 176.600 0.124 0.000 1.023 73 K CA -1.629 54.648 56.287 -0.017 0.000 1.149 73 K CB -0.598 31.739 32.500 -0.272 0.000 0.859 73 K HN -0.606 7.452 8.250 -0.095 0.135 0.514 74 D N -1.095 119.319 120.400 0.023 0.000 2.403 74 D HA -0.230 4.473 4.640 -0.007 -0.067 0.227 74 D C 0.088 176.346 176.300 -0.070 0.000 0.995 74 D CA 2.251 56.226 54.000 -0.043 0.000 0.928 74 D CB -0.387 40.331 40.800 -0.137 0.000 0.887 74 D HN -0.218 7.963 8.370 -0.020 0.177 0.529 75 R N -4.369 116.136 120.500 0.009 0.000 2.534 75 R HA 0.197 4.542 4.340 0.007 0.000 0.438 75 R C -1.030 175.368 176.300 0.163 0.000 0.913 75 R CA -0.443 55.672 56.100 0.024 0.000 1.130 75 R CB 0.918 31.186 30.300 -0.052 0.000 1.611 75 R HN -0.279 7.934 8.270 0.054 0.090 0.571 76 E N 2.037 122.366 120.200 0.215 0.000 3.188 76 E HA 0.249 4.748 4.350 0.248 0.000 0.262 76 E C -1.593 175.171 176.600 0.274 0.000 1.341 76 E CA -0.862 55.694 56.400 0.261 0.000 1.140 76 E CB 1.278 31.090 29.700 0.186 0.000 1.306 76 E HN 0.048 8.425 8.360 0.217 0.114 0.694 77 S N -2.273 113.552 115.700 0.208 0.000 2.595 77 S HA 0.501 4.950 4.470 -0.201 -0.099 0.281 77 S C 0.052 174.726 174.600 0.122 0.000 1.117 77 S CA -1.225 56.943 58.200 -0.053 0.000 0.873 77 S CB 3.887 66.891 63.200 -0.326 0.000 1.108 77 S HN -0.036 8.401 8.310 0.211 0.000 0.477 78 M N 1.138 120.688 119.600 -0.082 0.000 2.595 78 M HA 0.230 4.905 4.480 0.324 0.000 0.248 78 M C -0.433 175.813 176.300 -0.089 0.000 1.119 78 M CA -0.031 55.281 55.300 0.020 0.000 1.079 78 M CB -0.066 32.465 32.600 -0.115 0.000 1.472 78 M HN 0.034 8.153 8.290 -0.284 0.000 0.501 79 G N -1.805 106.891 108.800 -0.174 0.000 3.819 79 G HA2 -0.112 3.826 3.960 -0.037 0.000 0.210 79 G HA3 -0.112 3.790 3.960 -0.097 0.000 0.210 79 G C -0.736 174.117 174.900 -0.078 0.000 1.018 79 G CA 0.525 45.557 45.100 -0.113 0.000 0.882 79 G HN 0.056 8.158 8.290 -0.204 0.065 0.377 80 H N -2.946 116.031 119.070 -0.156 0.000 3.334 80 H HA 0.168 4.604 4.556 -0.200 0.000 0.256 80 H C -1.184 174.000 175.328 -0.240 0.000 1.162 80 H CA -0.625 55.315 56.048 -0.180 0.000 1.030 80 H CB 1.203 30.899 29.762 -0.111 0.000 2.151 80 H HN -0.569 7.315 8.280 -0.660 0.000 0.742 81 R N -1.561 118.704 120.500 -0.391 0.000 2.710 81 R HA 0.331 4.472 4.340 -0.331 0.000 0.270 81 R C -2.375 173.645 176.300 -0.467 0.000 1.021 81 R CA -1.358 54.513 56.100 -0.382 0.000 0.889 81 R CB 4.217 34.326 30.300 -0.318 0.000 1.243 81 R HN -0.552 7.450 8.270 -0.448 0.000 0.464 82 Y N -1.102 119.083 120.300 -0.192 0.000 2.301 82 Y HA 0.127 4.705 4.550 -0.156 -0.122 0.325 82 Y C 0.225 175.957 175.900 -0.279 0.000 1.203 82 Y CA 0.358 58.347 58.100 -0.184 0.000 1.255 82 Y CB 1.602 39.990 38.460 -0.119 0.000 1.232 82 Y HN 0.364 8.607 8.280 -0.061 0.000 0.501 83 I N 0.502 120.976 120.570 -0.160 0.000 2.796 83 I HA 0.139 4.198 4.170 -0.356 -0.103 0.279 83 I C -1.647 174.355 176.117 -0.193 0.000 1.289 83 I CA -1.412 59.630 61.300 -0.430 0.000 1.021 83 I CB -0.446 36.762 38.000 -1.321 0.000 1.414 83 I HN 0.846 8.934 8.210 -0.028 0.106 0.562 84 E N 6.277 126.421 120.200 -0.093 0.000 2.328 84 E HA -0.083 4.313 4.350 -0.107 -0.110 0.265 84 E C -1.288 175.246 176.600 -0.111 0.000 1.057 84 E CA -0.293 56.045 56.400 -0.102 0.000 0.916 84 E CB 0.863 30.525 29.700 -0.062 0.000 0.993 84 E HN 0.577 8.796 8.360 -0.079 0.093 0.446 85 V N 7.015 126.848 119.914 -0.135 0.000 2.407 85 V HA 0.381 4.688 4.120 -0.009 -0.192 0.278 85 V C -0.509 175.441 176.094 -0.240 0.000 1.037 85 V CA -0.500 61.757 62.300 -0.072 0.000 0.900 85 V CB 0.672 32.521 31.823 0.045 0.000 0.983 85 V HN 0.125 8.103 8.190 -0.140 0.128 0.459 86 F N 7.571 127.472 119.950 -0.083 0.000 2.492 86 F HA 0.262 4.767 4.527 -0.037 0.000 0.327 86 F C -0.705 175.062 175.800 -0.055 0.000 1.079 86 F CA -1.449 56.513 58.000 -0.063 0.000 0.967 86 F CB 4.046 42.999 39.000 -0.078 0.000 1.169 86 F HN 0.893 9.195 8.300 0.190 0.112 0.472 87 K N 3.279 123.761 120.400 0.136 0.000 2.326 87 K HA -0.050 4.296 4.320 0.044 0.000 0.275 87 K C -0.675 175.941 176.600 0.028 0.000 1.018 87 K CA 1.013 57.333 56.287 0.055 0.000 0.962 87 K CB 0.742 33.251 32.500 0.016 0.000 0.953 87 K HN 0.273 8.618 8.250 0.159 0.000 0.475 88 S N 3.688 119.344 115.700 -0.073 0.000 2.671 88 S HA 0.348 4.912 4.470 -0.010 -0.100 0.277 88 S C -1.642 172.781 174.600 -0.296 0.000 1.165 88 S CA -1.387 56.785 58.200 -0.048 0.000 0.822 88 S CB 3.180 66.506 63.200 0.211 0.000 1.150 88 S HN 0.246 8.513 8.310 -0.072 0.000 0.479 89 H N -0.915 118.229 119.070 0.123 0.000 2.821 89 H HA 0.339 4.930 4.556 0.059 0.000 0.373 89 H C 0.269 175.610 175.328 0.022 0.000 1.165 89 H CA -0.645 55.440 56.048 0.062 0.000 1.154 89 H CB 3.581 33.369 29.762 0.045 0.000 1.765 89 H HN -0.191 8.361 8.280 0.139 -0.188 0.549 90 R N 2.586 123.163 120.500 0.129 0.000 2.091 90 R HA -0.337 4.007 4.340 0.006 0.000 0.238 90 R C 2.090 178.393 176.300 0.004 0.000 1.136 90 R CA 3.199 59.320 56.100 0.034 0.000 0.959 90 R CB 0.004 30.315 30.300 0.018 0.000 0.856 90 R HN 0.489 9.261 8.270 0.161 -0.406 0.437 91 T N 0.295 114.871 114.554 0.036 0.000 2.746 91 T HA -0.354 4.003 4.350 0.011 0.000 0.267 91 T C 1.588 176.323 174.700 0.059 0.000 1.039 91 T CA 4.921 67.037 62.100 0.027 0.000 1.142 91 T CB -0.487 68.387 68.868 0.010 0.000 0.866 91 T HN 0.300 9.008 8.240 0.058 -0.433 0.444 92 E N 1.586 121.843 120.200 0.095 0.000 2.051 92 E HA -0.283 4.233 4.350 0.277 0.000 0.192 92 E C 1.926 178.472 176.600 -0.091 0.000 0.991 92 E CA 2.938 59.420 56.400 0.137 0.000 0.799 92 E CB -0.177 29.628 29.700 0.176 0.000 0.748 92 E HN -0.322 8.116 8.360 0.130 0.000 0.449 93 M N 0.014 119.455 119.600 -0.265 0.000 2.117 93 M HA -0.363 3.369 4.480 -1.246 0.000 0.262 93 M C 1.805 177.820 176.300 -0.475 0.000 1.065 93 M CA 3.614 58.526 55.300 -0.646 0.000 1.114 93 M CB -0.302 32.018 32.600 -0.468 0.000 1.361 93 M HN 0.217 8.439 8.290 -0.113 0.000 0.408 94 D N -2.455 117.809 120.400 -0.226 0.000 2.264 94 D HA -0.211 4.322 4.640 -0.178 0.000 0.208 94 D C 1.250 177.540 176.300 -0.017 0.000 0.966 94 D CA 3.396 57.322 54.000 -0.125 0.000 0.864 94 D CB 0.098 40.868 40.800 -0.050 0.000 0.933 94 D HN -0.062 8.215 8.370 -0.154 0.000 0.499 95 W N -0.194 121.000 121.300 -0.176 0.000 2.413 95 W HA -0.143 4.456 4.660 -0.100 0.000 0.315 95 W C 1.811 178.229 176.519 -0.168 0.000 1.186 95 W CA 1.687 58.943 57.345 -0.147 0.000 1.326 95 W CB 0.991 30.366 29.460 -0.141 0.000 1.153 95 W HN -0.756 7.319 8.180 0.077 0.151 0.489 96 V N -1.710 117.658 119.914 -0.909 0.000 2.515 96 V HA -0.299 2.650 4.120 -1.952 0.000 0.250 96 V C 1.346 177.063 176.094 -0.627 0.000 1.058 96 V CA 2.660 64.227 62.300 -1.221 0.000 1.064 96 V CB -0.929 30.250 31.823 -1.074 0.000 0.675 96 V HN -0.125 7.620 8.190 -0.740 0.000 0.461 97 L N -3.189 117.765 121.223 -0.448 0.000 2.291 97 L HA -0.177 4.063 4.340 -0.166 0.000 0.214 97 L C 1.260 178.088 176.870 -0.071 0.000 1.120 97 L CA 2.937 57.649 54.840 -0.213 0.000 0.799 97 L CB -0.341 41.600 42.059 -0.196 0.000 0.925 97 L HN -0.383 7.530 8.230 -0.529 0.000 0.446 98 K N -3.544 116.821 120.400 -0.057 0.000 2.447 98 K HA 0.181 4.533 4.320 0.053 0.000 0.205 98 K C 1.530 178.217 176.600 0.145 0.000 1.059 98 K CA -0.375 55.941 56.287 0.049 0.000 1.065 98 K CB 0.102 32.632 32.500 0.049 0.000 0.885 98 K HN -0.384 7.635 8.250 -0.130 0.153 0.545 99 H N 2.855 121.917 119.070 -0.013 0.000 2.472 99 H HA -0.262 4.501 4.556 0.345 0.000 0.296 99 H C -0.360 175.023 175.328 0.091 0.000 1.120 99 H CA 2.391 58.487 56.048 0.080 0.000 1.250 99 H CB 0.325 29.956 29.762 -0.218 0.000 1.366 99 H HN -0.417 7.815 8.280 0.028 0.065 0.524 100 S N -2.519 113.212 115.700 0.052 0.000 2.569 100 S HA 0.189 4.677 4.470 0.030 0.000 0.215 100 S C -1.412 173.203 174.600 0.025 0.000 1.096 100 S CA -0.032 58.168 58.200 -0.000 0.000 1.183 100 S CB 1.013 64.159 63.200 -0.089 0.000 1.324 100 S HN -0.267 8.053 8.310 0.066 0.030 0.421 101 G N 0.882 109.713 108.800 0.053 0.000 2.753 101 G HA2 0.491 4.474 3.960 0.039 0.000 0.285 101 G HA3 0.491 4.484 3.960 0.056 0.000 0.285 101 G C -2.782 172.141 174.900 0.039 0.000 1.344 101 G CA -2.065 43.064 45.100 0.047 0.000 1.050 101 G HN -0.475 7.792 8.290 0.080 0.071 0.532 102 P HA 0.000 4.446 4.420 0.043 0.000 0.216 102 P CA 0.000 63.123 63.100 0.039 0.000 0.800 102 P CB 0.000 31.719 31.700 0.031 0.000 0.726