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 2e6n_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGGTQ LEKLMENMRN DIASHPPVEG SYAPRRGEFC IAKFVDGEWY DATA SEQUENCE RARVEKVESP AKIHVFYIDY GNREVLPSTR LGTLSPAFST RVLPAQATEY DATA SEQUENCE AFAF 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.902 174.900 0.004 0.000 0.946 1 G CA 0.000 45.102 45.100 0.004 0.000 0.502 2 S N -0.111 115.591 115.700 0.003 0.000 2.557 2 S HA 0.202 4.674 4.470 0.003 0.000 0.291 2 S C -0.714 173.887 174.600 0.002 0.000 1.116 2 S CA 0.040 58.242 58.200 0.003 0.000 0.992 2 S CB 2.039 65.240 63.200 0.002 0.000 1.028 2 S HN -0.065 8.247 8.310 0.003 0.000 0.484 3 S N 3.635 119.337 115.700 0.002 0.000 2.594 3 S HA 0.111 4.582 4.470 0.002 0.000 0.296 3 S C -0.717 173.883 174.600 0.001 0.000 1.124 3 S CA 0.693 58.894 58.200 0.002 0.000 1.011 3 S CB 0.248 63.449 63.200 0.002 0.000 1.016 3 S HN 0.382 8.693 8.310 0.002 0.000 0.485 4 G N 4.511 113.312 108.800 0.001 0.000 3.409 4 G HA2 -0.172 3.789 3.960 0.000 0.000 0.686 4 G HA3 -0.172 3.789 3.960 0.001 0.000 0.686 4 G C -0.822 174.078 174.900 0.000 0.000 1.017 4 G CA -0.315 44.785 45.100 0.001 0.000 0.854 4 G HN 0.160 8.450 8.290 0.001 0.000 0.508 5 S N -0.312 115.388 115.700 0.000 0.000 3.549 5 S HA -0.355 4.115 4.470 -0.000 0.000 0.366 5 S C -0.270 174.330 174.600 -0.000 0.000 1.012 5 S CA 0.379 58.579 58.200 -0.000 0.000 1.141 5 S CB -0.365 62.835 63.200 0.000 0.000 0.910 5 S HN 0.187 8.497 8.310 -0.000 0.000 0.471 6 S N -0.316 115.384 115.700 -0.000 0.000 2.686 6 S HA -0.016 4.454 4.470 0.000 0.000 0.270 6 S C 0.069 174.669 174.600 -0.001 0.000 1.194 6 S CA 0.404 58.604 58.200 -0.000 0.000 0.990 6 S CB 0.948 64.148 63.200 0.000 0.000 1.029 6 S HN -0.298 8.003 8.310 -0.000 0.009 0.560 7 G N -0.854 107.945 108.800 -0.002 0.000 2.326 7 G HA2 -0.132 3.826 3.960 -0.004 0.000 0.299 7 G HA3 -0.132 3.826 3.960 -0.004 0.000 0.299 7 G C -1.702 173.195 174.900 -0.005 0.000 1.643 7 G CA -0.532 44.566 45.100 -0.003 0.000 0.916 7 G HN 0.221 8.510 8.290 -0.001 0.000 0.700 8 G N 0.083 108.879 108.800 -0.007 0.000 3.135 8 G HA2 0.213 4.168 3.960 -0.008 0.000 0.278 8 G HA3 0.213 4.168 3.960 -0.008 0.000 0.278 8 G C -1.738 173.154 174.900 -0.015 0.000 1.302 8 G CA -0.370 44.724 45.100 -0.009 0.000 0.880 8 G HN -0.085 8.200 8.290 -0.007 0.000 0.574 9 T N 1.401 115.942 114.554 -0.021 0.000 2.902 9 T HA 0.186 4.520 4.350 -0.028 0.000 0.283 9 T C 0.672 175.351 174.700 -0.034 0.000 1.009 9 T CA -0.613 61.469 62.100 -0.031 0.000 1.051 9 T CB 2.118 70.960 68.868 -0.044 0.000 0.999 9 T HN -0.184 8.044 8.240 -0.019 0.000 0.474 10 Q N 4.392 124.169 119.800 -0.037 0.000 2.028 10 Q HA -0.431 3.893 4.340 -0.027 0.000 0.213 10 Q C 2.383 178.358 176.000 -0.042 0.000 1.017 10 Q CA 4.135 59.916 55.803 -0.037 0.000 0.875 10 Q CB -0.518 28.194 28.738 -0.043 0.000 0.962 10 Q HN 0.633 8.881 8.270 -0.037 0.000 0.413 11 L N -1.594 119.589 121.223 -0.066 0.000 2.012 11 L HA -0.361 3.942 4.340 -0.062 0.000 0.210 11 L C 1.216 178.061 176.870 -0.043 0.000 1.073 11 L CA 3.859 58.654 54.840 -0.075 0.000 0.748 11 L CB -0.833 41.138 42.059 -0.146 0.000 0.891 11 L HN -0.044 8.139 8.230 -0.078 0.000 0.431 12 E N -2.836 117.340 120.200 -0.040 0.000 2.171 12 E HA -0.431 3.918 4.350 -0.001 0.000 0.197 12 E C 2.530 179.124 176.600 -0.011 0.000 0.997 12 E CA 2.890 59.280 56.400 -0.016 0.000 0.810 12 E CB -0.803 28.888 29.700 -0.015 0.000 0.738 12 E HN 0.449 8.706 8.360 -0.054 0.070 0.467 13 K N -1.027 119.365 120.400 -0.013 0.000 1.973 13 K HA -0.308 4.010 4.320 -0.004 0.000 0.210 13 K C 2.364 178.965 176.600 0.002 0.000 1.045 13 K CA 2.821 59.106 56.287 -0.004 0.000 0.937 13 K CB -0.146 32.352 32.500 -0.003 0.000 0.721 13 K HN -0.117 7.988 8.250 -0.019 0.133 0.438 14 L N 0.338 121.566 121.223 0.009 0.000 1.989 14 L HA -0.417 3.970 4.340 0.079 0.000 0.211 14 L C 1.995 178.853 176.870 -0.021 0.000 1.071 14 L CA 3.512 58.373 54.840 0.035 0.000 0.749 14 L CB 0.009 42.092 42.059 0.041 0.000 0.890 14 L HN -0.670 7.560 8.230 0.000 0.000 0.431 15 M N -3.788 115.797 119.600 -0.025 0.000 2.202 15 M HA -0.407 4.025 4.480 -0.081 0.000 0.262 15 M C 2.302 178.539 176.300 -0.105 0.000 1.063 15 M CA 2.160 57.431 55.300 -0.048 0.000 1.097 15 M CB -1.616 31.011 32.600 0.046 0.000 1.382 15 M HN 0.213 8.499 8.290 -0.006 0.000 0.413 16 E N -0.551 119.609 120.200 -0.066 0.000 2.110 16 E HA -0.340 3.975 4.350 -0.058 0.000 0.193 16 E C 2.056 178.588 176.600 -0.114 0.000 0.988 16 E CA 3.113 59.474 56.400 -0.065 0.000 0.804 16 E CB -0.529 29.154 29.700 -0.027 0.000 0.745 16 E HN -0.150 7.978 8.360 -0.036 0.210 0.458 17 N N -0.797 117.825 118.700 -0.130 0.000 2.216 17 N HA -0.208 4.498 4.740 -0.057 0.000 0.183 17 N C 1.917 177.073 175.510 -0.589 0.000 1.017 17 N CA 2.761 55.729 53.050 -0.136 0.000 0.861 17 N CB 0.180 38.738 38.487 0.117 0.000 0.986 17 N HN -0.484 7.724 8.380 -0.089 0.118 0.428 18 M N 1.488 120.457 119.600 -1.053 0.000 2.098 18 M HA -0.350 2.217 4.480 -3.188 0.000 0.262 18 M C 1.317 177.206 176.300 -0.684 0.000 1.072 18 M CA 3.986 58.297 55.300 -1.647 0.000 1.133 18 M CB 0.255 32.176 32.600 -1.132 0.000 1.344 18 M HN 0.115 8.014 8.290 -0.651 0.000 0.414 19 R N -2.580 117.694 120.500 -0.377 0.000 2.174 19 R HA -0.498 3.756 4.340 -0.143 0.000 0.253 19 R C 2.431 178.644 176.300 -0.144 0.000 1.165 19 R CA 3.663 59.651 56.100 -0.187 0.000 0.984 19 R CB -0.465 29.768 30.300 -0.111 0.000 0.873 19 R HN 0.390 8.339 8.270 -0.351 0.110 0.456 20 N N -0.497 118.100 118.700 -0.171 0.000 2.048 20 N HA -0.234 4.478 4.740 -0.047 0.000 0.193 20 N C 1.779 177.256 175.510 -0.054 0.000 1.061 20 N CA 2.903 55.902 53.050 -0.084 0.000 0.849 20 N CB -0.516 37.936 38.487 -0.059 0.000 1.044 20 N HN -0.614 7.586 8.380 -0.242 0.035 0.429 21 D N -0.253 120.111 120.400 -0.060 0.000 2.265 21 D HA -0.210 4.474 4.640 0.074 0.000 0.208 21 D C 2.568 178.860 176.300 -0.013 0.000 0.977 21 D CA 3.151 57.167 54.000 0.025 0.000 0.871 21 D CB -0.080 40.802 40.800 0.137 0.000 0.925 21 D HN -0.765 7.537 8.370 -0.112 0.000 0.485 22 I N -1.664 118.827 120.570 -0.133 0.000 2.480 22 I HA -0.248 3.772 4.170 -0.250 0.000 0.251 22 I C 1.052 177.116 176.117 -0.088 0.000 1.124 22 I CA 1.772 62.943 61.300 -0.214 0.000 1.444 22 I CB -0.330 37.461 38.000 -0.348 0.000 1.098 22 I HN 0.446 8.409 8.210 -0.196 0.130 0.428 23 A N -1.798 121.011 122.820 -0.018 0.000 2.072 23 A HA -0.143 4.233 4.320 0.093 0.000 0.216 23 A C 1.376 178.974 177.584 0.025 0.000 1.156 23 A CA 2.193 54.253 52.037 0.039 0.000 0.701 23 A CB -0.252 18.767 19.000 0.031 0.000 0.816 23 A HN 0.144 8.063 8.150 -0.047 0.203 0.458 24 S N -2.396 113.321 115.700 0.028 0.000 2.475 24 S HA -0.016 4.450 4.470 -0.008 0.000 0.224 24 S C 0.210 174.787 174.600 -0.039 0.000 1.042 24 S CA 1.510 59.727 58.200 0.029 0.000 0.935 24 S CB 1.278 64.542 63.200 0.105 0.000 0.801 24 S HN -0.178 8.115 8.310 0.029 0.034 0.509 25 H N 0.614 119.666 119.070 -0.031 0.000 2.624 25 H HA 0.351 4.896 4.556 -0.019 0.000 0.233 25 H C -2.343 172.939 175.328 -0.076 0.000 1.376 25 H CA -2.687 53.339 56.048 -0.036 0.000 1.137 25 H CB 0.799 30.543 29.762 -0.030 0.000 1.867 25 H HN -0.444 7.802 8.280 0.122 0.107 0.547 26 P HA 0.001 4.390 4.420 -0.217 -0.099 0.266 26 P C -1.727 175.531 177.300 -0.070 0.000 1.186 26 P CA -0.725 62.338 63.100 -0.061 0.000 0.767 26 P CB -0.304 31.454 31.700 0.096 0.000 0.820 27 P HA -0.016 4.354 4.420 -0.082 0.000 0.273 27 P C -0.988 176.336 177.300 0.040 0.000 1.250 27 P CA -0.722 62.308 63.100 -0.117 0.000 0.793 27 P CB 0.846 32.372 31.700 -0.289 0.000 1.011 28 V N 1.718 121.667 119.914 0.058 0.000 2.427 28 V HA -0.023 4.148 4.120 0.085 0.000 0.268 28 V C -0.408 175.763 176.094 0.128 0.000 1.046 28 V CA -0.091 62.261 62.300 0.088 0.000 0.970 28 V CB 0.273 32.138 31.823 0.070 0.000 1.001 28 V HN 0.061 8.275 8.190 0.039 0.000 0.476 29 E N 7.757 128.040 120.200 0.139 0.000 2.383 29 E HA -0.283 4.361 4.350 0.198 -0.175 0.257 29 E C 0.541 177.211 176.600 0.117 0.000 1.079 29 E CA 0.509 56.999 56.400 0.149 0.000 0.934 29 E CB -0.654 29.118 29.700 0.120 0.000 0.978 29 E HN 0.368 8.803 8.360 0.125 0.000 0.462 30 G N 6.279 115.159 108.800 0.134 0.000 2.140 30 G HA2 -0.361 3.763 3.960 0.114 0.000 0.211 30 G HA3 -0.361 3.650 3.960 0.084 0.000 0.211 30 G C -0.583 174.377 174.900 0.101 0.000 1.013 30 G CA 0.137 45.301 45.100 0.108 0.000 0.705 30 G HN 0.358 8.751 8.290 0.171 0.000 0.508 31 S N 0.805 116.583 115.700 0.131 0.000 2.591 31 S HA -0.003 4.514 4.470 0.079 0.000 0.235 31 S C -0.012 174.669 174.600 0.135 0.000 1.074 31 S CA 0.939 59.207 58.200 0.113 0.000 0.925 31 S CB 1.285 64.550 63.200 0.108 0.000 0.818 31 S HN -0.437 7.972 8.310 0.165 0.000 0.535 32 Y N 4.322 124.657 120.300 0.058 0.000 2.359 32 Y HA -0.100 4.477 4.550 0.045 0.000 0.334 32 Y C -2.068 173.869 175.900 0.062 0.000 1.058 32 Y CA -0.028 58.106 58.100 0.057 0.000 1.244 32 Y CB 0.666 39.165 38.460 0.064 0.000 1.187 32 Y HN -0.525 7.940 8.280 0.308 0.000 0.510 33 A N 8.679 131.150 122.820 -0.582 0.000 2.260 33 A HA 0.286 4.507 4.320 -0.164 0.000 0.312 33 A C -2.193 174.986 177.584 -0.675 0.000 1.321 33 A CA -3.375 48.409 52.037 -0.422 0.000 0.928 33 A CB -0.125 18.732 19.000 -0.239 0.000 1.158 33 A HN 0.217 8.001 8.150 -0.610 0.000 0.542 34 P HA -0.075 4.486 4.420 0.236 0.000 0.271 34 P C -1.425 175.883 177.300 0.014 0.000 1.226 34 P CA -0.451 62.700 63.100 0.084 0.000 0.765 34 P CB 0.332 32.194 31.700 0.270 0.000 0.835 35 R N 2.451 122.968 120.500 0.029 0.000 2.637 35 R HA 0.218 4.567 4.340 0.016 0.000 0.291 35 R C -1.160 175.176 176.300 0.061 0.000 0.963 35 R CA -3.086 53.028 56.100 0.023 0.000 0.901 35 R CB 2.449 32.743 30.300 -0.011 0.000 1.160 35 R HN 0.024 8.341 8.270 0.078 0.000 0.457 36 R N 3.341 123.877 120.500 0.059 0.000 2.561 36 R HA -0.468 3.940 4.340 0.114 0.000 0.347 36 R C 0.730 177.085 176.300 0.091 0.000 0.916 36 R CA 1.938 58.089 56.100 0.084 0.000 1.063 36 R CB -0.775 29.559 30.300 0.056 0.000 0.916 36 R HN 0.484 8.780 8.270 0.043 0.000 0.410 37 G N 6.204 115.070 108.800 0.111 0.000 2.173 37 G HA2 -0.410 3.545 3.960 -0.008 0.000 0.174 37 G HA3 -0.410 3.582 3.960 0.052 0.000 0.174 37 G C -1.464 173.352 174.900 -0.141 0.000 1.025 37 G CA -0.271 44.834 45.100 0.008 0.000 0.706 37 G HN 0.617 8.996 8.290 0.147 0.000 0.499 38 E N -1.226 118.903 120.200 -0.119 0.000 2.248 38 E HA 0.444 4.761 4.350 -0.057 0.000 0.267 38 E C -1.478 175.062 176.600 -0.100 0.000 0.877 38 E CA -2.213 54.156 56.400 -0.051 0.000 0.759 38 E CB 4.164 33.932 29.700 0.113 0.000 1.182 38 E HN -0.512 7.819 8.360 -0.048 0.000 0.418 39 F N 1.603 121.601 119.950 0.080 0.000 2.375 39 F HA 0.366 5.062 4.527 0.042 -0.144 0.333 39 F C 0.435 176.254 175.800 0.031 0.000 1.104 39 F CA 0.602 58.630 58.000 0.047 0.000 1.149 39 F CB 1.353 40.362 39.000 0.015 0.000 1.190 39 F HN 0.334 8.764 8.300 0.217 0.000 0.533 40 C N 0.082 119.480 119.300 0.163 0.000 3.259 40 C HA 0.350 4.741 4.460 -0.115 0.000 0.344 40 C C -2.379 172.604 174.990 -0.013 0.000 1.401 40 C CA -2.012 56.952 59.018 -0.090 0.000 1.219 40 C CB 3.026 30.478 27.740 -0.480 0.000 1.521 40 C HN 0.879 9.249 8.230 0.233 0.000 0.455 41 I N -4.394 116.154 120.570 -0.037 0.000 2.353 41 I HA 0.808 5.270 4.170 0.171 -0.189 0.293 41 I C -1.451 174.889 176.117 0.372 0.000 0.992 41 I CA -2.020 59.387 61.300 0.178 0.000 1.268 41 I CB 1.506 39.596 38.000 0.151 0.000 1.387 41 I HN -0.165 7.934 8.210 -0.185 0.000 0.478 42 A N 5.370 128.355 122.820 0.276 0.000 2.337 42 A HA 0.727 5.324 4.320 0.127 -0.201 0.329 42 A C -1.591 175.968 177.584 -0.041 0.000 1.146 42 A CA -2.422 49.677 52.037 0.104 0.000 0.800 42 A CB 3.329 22.265 19.000 -0.108 0.000 1.220 42 A HN 1.024 9.202 8.150 0.223 0.107 0.472 43 K N 3.180 123.301 120.400 -0.465 0.000 2.258 43 K HA 0.130 4.032 4.320 -0.906 -0.126 0.284 43 K C -1.196 175.336 176.600 -0.113 0.000 1.051 43 K CA -0.911 54.947 56.287 -0.715 0.000 0.923 43 K CB 1.458 33.302 32.500 -1.094 0.000 1.046 43 K HN -0.068 7.945 8.250 -0.394 0.000 0.474 44 F N 6.161 126.038 119.950 -0.122 0.000 2.370 44 F HA 0.161 4.719 4.527 0.052 0.000 0.324 44 F C 1.298 177.048 175.800 -0.082 0.000 1.116 44 F CA -1.376 56.630 58.000 0.010 0.000 1.123 44 F CB 2.753 41.853 39.000 0.166 0.000 1.238 44 F HN 0.528 8.731 8.300 0.057 0.131 0.536 45 V N 0.205 119.611 119.914 -0.847 0.000 2.613 45 V HA -0.293 3.596 4.120 -0.385 0.000 0.259 45 V C -0.696 175.212 176.094 -0.310 0.000 1.099 45 V CA 2.620 64.571 62.300 -0.582 0.000 1.115 45 V CB -0.208 31.184 31.823 -0.718 0.000 0.686 45 V HN 0.259 7.469 8.190 -1.634 0.000 0.481 46 D N -0.753 119.551 120.400 -0.161 0.000 2.434 46 D HA 0.029 4.645 4.640 -0.040 0.000 0.232 46 D C 0.462 176.769 176.300 0.011 0.000 1.166 46 D CA -0.195 53.815 54.000 0.016 0.000 0.830 46 D CB -1.154 39.757 40.800 0.185 0.000 0.960 46 D HN -0.541 7.683 8.370 -0.155 0.054 0.497 47 G N 0.308 109.063 108.800 -0.075 0.000 2.321 47 G HA2 -0.430 3.395 3.960 -0.225 0.000 0.287 47 G HA3 -0.430 3.477 3.960 -0.089 0.000 0.287 47 G C -0.726 174.084 174.900 -0.149 0.000 1.018 47 G CA 0.889 45.908 45.100 -0.134 0.000 0.855 47 G HN 0.092 8.139 8.290 -0.121 0.170 0.507 48 E N -0.204 119.932 120.200 -0.106 0.000 2.133 48 E HA 0.175 4.420 4.350 -0.175 0.000 0.274 48 E C -0.842 175.455 176.600 -0.505 0.000 0.930 48 E CA -1.404 54.859 56.400 -0.228 0.000 0.770 48 E CB 1.548 31.197 29.700 -0.084 0.000 1.104 48 E HN -0.828 7.520 8.360 0.027 0.028 0.403 49 W N 5.033 126.064 121.300 -0.448 0.000 2.218 49 W HA 0.087 4.891 4.660 -0.134 -0.224 0.326 49 W C -0.165 175.986 176.519 -0.613 0.000 1.276 49 W CA 0.388 57.527 57.345 -0.343 0.000 1.210 49 W CB 1.171 30.512 29.460 -0.198 0.000 1.143 49 W HN 0.417 8.559 8.180 -0.064 0.000 0.563 50 Y N -1.697 118.815 120.300 0.353 0.000 2.571 50 Y HA 0.216 4.913 4.550 0.245 0.000 0.341 50 Y C -0.312 175.700 175.900 0.187 0.000 1.076 50 Y CA -1.576 56.697 58.100 0.289 0.000 1.029 50 Y CB 3.855 42.571 38.460 0.426 0.000 1.308 50 Y HN 0.542 9.037 8.280 0.358 0.000 0.461 51 R N 0.881 121.573 120.500 0.319 0.000 2.442 51 R HA 0.104 4.658 4.340 0.156 -0.120 0.291 51 R C -1.133 175.242 176.300 0.124 0.000 1.069 51 R CA 0.841 57.050 56.100 0.181 0.000 1.022 51 R CB 0.849 31.224 30.300 0.126 0.000 0.976 51 R HN 0.380 9.035 8.270 0.372 -0.162 0.443 52 A N 2.931 125.812 122.820 0.102 0.000 2.594 52 A HA 0.640 5.160 4.320 0.099 -0.141 0.295 52 A C -2.940 174.756 177.584 0.186 0.000 1.071 52 A CA -1.006 51.062 52.037 0.052 0.000 0.685 52 A CB 4.730 23.559 19.000 -0.285 0.000 1.285 52 A HN 0.958 9.192 8.150 0.141 0.000 0.405 53 R N 1.549 122.167 120.500 0.196 0.000 2.343 53 R HA 0.511 4.859 4.340 -0.215 -0.137 0.320 53 R C -0.092 176.278 176.300 0.117 0.000 0.956 53 R CA -2.017 54.031 56.100 -0.087 0.000 0.836 53 R CB 2.660 32.628 30.300 -0.552 0.000 1.151 53 R HN 0.075 8.533 8.270 0.315 0.000 0.450 54 V N 8.697 128.659 119.914 0.079 0.000 2.506 54 V HA -0.405 3.937 4.120 0.206 -0.099 0.296 54 V C -0.290 176.002 176.094 0.331 0.000 1.004 54 V CA 2.596 65.011 62.300 0.191 0.000 1.150 54 V CB -0.540 31.378 31.823 0.158 0.000 0.911 54 V HN 0.711 8.897 8.190 -0.007 0.000 0.476 55 E N 8.704 129.098 120.200 0.323 0.000 2.099 55 E HA -0.012 4.500 4.350 0.271 0.000 0.191 55 E C -0.164 176.478 176.600 0.070 0.000 0.962 55 E CA 1.440 57.961 56.400 0.200 0.000 0.826 55 E CB 1.146 30.908 29.700 0.104 0.000 0.788 55 E HN 0.464 8.891 8.360 0.289 0.106 0.461 56 K N -0.962 119.502 120.400 0.106 0.000 2.588 56 K HA 0.135 4.449 4.320 -0.009 0.000 0.250 56 K C -2.707 173.948 176.600 0.093 0.000 0.972 56 K CA -0.409 55.876 56.287 -0.004 0.000 0.821 56 K CB 2.834 35.180 32.500 -0.257 0.000 1.249 56 K HN -0.109 8.151 8.250 0.207 0.114 0.442 57 V N 8.492 128.450 119.914 0.073 0.000 2.334 57 V HA -0.002 4.219 4.120 0.168 0.000 0.267 57 V C -0.355 175.790 176.094 0.086 0.000 1.040 57 V CA 0.360 62.725 62.300 0.109 0.000 0.866 57 V CB -0.098 31.772 31.823 0.078 0.000 1.019 57 V HN 0.520 8.733 8.190 0.038 0.000 0.468 58 E N 8.120 128.410 120.200 0.149 0.000 2.038 58 E HA 0.121 4.507 4.350 0.060 0.000 0.190 58 E C -0.298 176.350 176.600 0.080 0.000 0.967 58 E CA 1.483 57.950 56.400 0.113 0.000 0.816 58 E CB 1.289 31.107 29.700 0.196 0.000 0.784 58 E HN 0.166 8.669 8.360 0.238 0.000 0.456 59 S N -2.834 112.918 115.700 0.087 0.000 2.596 59 S HA 0.422 4.922 4.470 0.049 0.000 0.270 59 S C -1.759 172.877 174.600 0.060 0.000 1.155 59 S CA -2.088 56.148 58.200 0.060 0.000 0.827 59 S CB 0.756 63.986 63.200 0.049 0.000 1.130 59 S HN -0.133 8.127 8.310 0.110 0.115 0.467 60 P HA -0.164 4.290 4.420 0.056 0.000 0.221 60 P C -0.192 177.139 177.300 0.051 0.000 1.141 60 P CA 2.388 65.518 63.100 0.050 0.000 0.794 60 P CB 0.003 31.726 31.700 0.039 0.000 0.764 61 A N -8.429 114.417 122.820 0.044 0.000 2.167 61 A HA 0.090 4.431 4.320 0.035 0.000 0.208 61 A C -0.517 177.086 177.584 0.031 0.000 1.198 61 A CA 0.111 52.169 52.037 0.034 0.000 0.863 61 A CB 0.779 19.794 19.000 0.025 0.000 0.904 61 A HN 0.011 8.108 8.150 0.044 0.079 0.484 62 K N -0.976 119.451 120.400 0.045 0.000 2.502 62 K HA 0.309 4.629 4.320 0.001 0.000 0.254 62 K C -2.218 174.435 176.600 0.088 0.000 0.947 62 K CA -0.827 55.483 56.287 0.037 0.000 0.834 62 K CB 2.024 34.550 32.500 0.045 0.000 1.112 62 K HN -0.033 8.103 8.250 0.056 0.147 0.427 63 I N 3.881 124.491 120.570 0.067 0.000 2.476 63 I HA 0.281 4.580 4.170 0.215 0.000 0.281 63 I C -1.199 174.994 176.117 0.127 0.000 1.040 63 I CA -1.599 59.786 61.300 0.142 0.000 1.094 63 I CB 1.554 39.635 38.000 0.135 0.000 1.219 63 I HN 0.439 8.567 8.210 0.014 0.090 0.450 64 H N 8.166 127.287 119.070 0.084 0.000 2.955 64 H HA -0.042 4.577 4.556 0.104 0.000 0.290 64 H C -0.455 174.951 175.328 0.131 0.000 1.047 64 H CA 0.343 56.451 56.048 0.099 0.000 1.484 64 H CB 0.014 29.821 29.762 0.075 0.000 1.501 64 H HN 0.822 9.439 8.280 0.562 0.000 0.521 65 V N -0.602 119.449 119.914 0.230 0.000 3.158 65 V HA 0.500 4.990 4.120 0.277 -0.204 0.311 65 V C -2.339 173.946 176.094 0.318 0.000 1.181 65 V CA -3.564 58.874 62.300 0.229 0.000 1.054 65 V CB 3.583 35.462 31.823 0.094 0.000 1.085 65 V HN -0.270 8.030 8.190 0.184 0.000 0.446 66 F N 0.932 120.984 119.950 0.170 0.000 2.562 66 F HA 0.596 5.455 4.527 0.297 -0.154 0.319 66 F C -1.953 173.986 175.800 0.231 0.000 1.154 66 F CA -1.889 56.265 58.000 0.256 0.000 0.931 66 F CB 3.713 42.911 39.000 0.330 0.000 1.198 66 F HN -0.408 8.108 8.300 0.359 0.000 0.444 67 Y N 7.613 127.601 120.300 -0.521 0.000 2.650 67 Y HA -0.024 4.640 4.550 -0.090 -0.168 0.342 67 Y C 1.096 176.622 175.900 -0.623 0.000 1.110 67 Y CA 0.571 58.438 58.100 -0.388 0.000 1.438 67 Y CB -1.181 37.112 38.460 -0.279 0.000 1.181 67 Y HN 0.524 8.829 8.280 0.041 0.000 0.526 68 I N -0.552 119.997 120.570 -0.035 0.000 3.686 68 I HA -0.117 4.205 4.170 0.253 0.000 0.308 68 I C -0.294 175.814 176.117 -0.015 0.000 1.254 68 I CA 1.064 62.423 61.300 0.097 0.000 1.175 68 I CB -0.767 37.349 38.000 0.192 0.000 1.009 68 I HN -0.186 8.070 8.210 0.077 0.000 0.459 69 D N 0.859 121.270 120.400 0.018 0.000 2.470 69 D HA 0.092 4.642 4.640 -0.150 0.000 0.238 69 D C 0.230 176.340 176.300 -0.316 0.000 1.054 69 D CA 2.287 56.219 54.000 -0.112 0.000 0.896 69 D CB 1.895 42.680 40.800 -0.026 0.000 1.118 69 D HN 0.187 8.493 8.370 0.096 0.122 0.497 70 Y N -2.135 118.059 120.300 -0.175 0.000 2.664 70 Y HA 0.076 4.540 4.550 -0.143 0.000 0.278 70 Y C 0.588 176.427 175.900 -0.102 0.000 1.130 70 Y CA 0.335 58.323 58.100 -0.187 0.000 1.260 70 Y CB 1.871 40.131 38.460 -0.334 0.000 1.369 70 Y HN -0.916 7.488 8.280 0.207 0.000 0.499 71 G N -1.361 107.433 108.800 -0.009 0.000 2.337 71 G HA2 -0.352 3.725 3.960 0.109 0.000 0.134 71 G HA3 -0.352 3.856 3.960 0.298 -0.069 0.134 71 G C -1.315 173.676 174.900 0.151 0.000 1.052 71 G CA -0.250 44.920 45.100 0.116 0.000 0.737 71 G HN -0.305 7.909 8.290 -0.127 0.000 0.485 72 N N -1.266 117.351 118.700 -0.139 0.000 2.469 72 N HA 0.302 5.169 4.740 0.211 0.000 0.286 72 N C -1.966 173.666 175.510 0.203 0.000 1.275 72 N CA -1.050 52.038 53.050 0.064 0.000 0.790 72 N CB 3.545 41.975 38.487 -0.095 0.000 1.446 72 N HN -0.669 7.480 8.380 -0.384 0.000 0.501 73 R N -0.751 119.925 120.500 0.294 0.000 2.686 73 R HA 0.537 5.267 4.340 0.427 -0.135 0.286 73 R C -1.242 175.214 176.300 0.260 0.000 0.969 73 R CA -1.130 55.184 56.100 0.356 0.000 0.898 73 R CB 2.652 33.167 30.300 0.359 0.000 1.183 73 R HN 0.359 8.759 8.270 0.217 0.000 0.456 74 E N 3.362 123.726 120.200 0.274 0.000 2.321 74 E HA 0.120 4.542 4.350 0.120 0.000 0.281 74 E C -1.585 175.072 176.600 0.095 0.000 0.910 74 E CA -0.948 55.566 56.400 0.190 0.000 0.770 74 E CB 3.438 33.316 29.700 0.295 0.000 1.225 74 E HN 0.164 8.703 8.360 0.298 0.000 0.417 75 V N 5.840 125.738 119.914 -0.027 0.000 2.338 75 V HA -0.061 4.138 4.120 -0.154 -0.172 0.255 75 V C -0.469 175.592 176.094 -0.056 0.000 1.082 75 V CA 0.187 62.401 62.300 -0.144 0.000 0.951 75 V CB -0.453 31.165 31.823 -0.342 0.000 1.102 75 V HN 0.336 8.509 8.190 -0.028 0.000 0.489 76 L N 8.537 129.759 121.223 -0.002 0.000 2.330 76 L HA 0.545 4.883 4.340 -0.004 0.000 0.271 76 L C -1.848 175.040 176.870 0.030 0.000 1.013 76 L CA -3.099 51.750 54.840 0.014 0.000 0.816 76 L CB 1.218 43.298 42.059 0.035 0.000 1.287 76 L HN -0.192 8.049 8.230 0.017 0.000 0.435 77 P HA 0.124 4.558 4.420 0.051 0.017 0.274 77 P C 0.624 177.975 177.300 0.085 0.000 1.260 77 P CA -0.857 62.273 63.100 0.049 0.000 0.793 77 P CB 0.981 32.701 31.700 0.034 0.000 1.048 78 S N -2.409 113.351 115.700 0.101 0.000 2.607 78 S HA -0.208 4.375 4.470 0.188 0.000 0.224 78 S C 1.187 175.883 174.600 0.160 0.000 0.969 78 S CA 2.516 60.804 58.200 0.148 0.000 0.927 78 S CB -0.410 62.864 63.200 0.124 0.000 0.772 78 S HN 0.462 8.712 8.310 0.082 0.109 0.533 79 T N -1.881 112.743 114.554 0.117 0.000 2.976 79 T HA -0.119 4.425 4.350 0.139 -0.111 0.257 79 T C 1.414 176.199 174.700 0.142 0.000 1.051 79 T CA 2.452 64.624 62.100 0.119 0.000 1.141 79 T CB 0.273 69.185 68.868 0.072 0.000 0.881 79 T HN 0.045 8.238 8.240 0.089 0.100 0.461 80 R N 0.094 120.640 120.500 0.078 0.000 2.313 80 R HA -0.056 4.223 4.340 -0.102 0.000 0.199 80 R C -0.620 175.748 176.300 0.114 0.000 0.958 80 R CA 0.820 56.902 56.100 -0.029 0.000 1.047 80 R CB -0.068 30.163 30.300 -0.116 0.000 0.955 80 R HN -0.637 7.670 8.270 0.063 0.000 0.481 81 L N -2.156 119.213 121.223 0.244 0.000 2.322 81 L HA 0.774 5.544 4.340 0.295 -0.253 0.279 81 L C -0.500 176.523 176.870 0.254 0.000 1.036 81 L CA -1.276 53.725 54.840 0.268 0.000 0.807 81 L CB 1.868 44.069 42.059 0.237 0.000 1.226 81 L HN -0.826 7.351 8.230 0.212 0.181 0.433 82 G N -0.639 108.158 108.800 -0.005 0.000 2.708 82 G HA2 0.321 4.289 3.960 0.012 0.000 0.289 82 G HA3 0.321 4.156 3.960 -0.209 0.000 0.289 82 G C -2.528 172.057 174.900 -0.526 0.000 1.416 82 G CA -0.537 44.450 45.100 -0.188 0.000 0.829 82 G HN 0.160 8.438 8.290 -0.021 0.000 0.480 83 T N 2.358 116.764 114.554 -0.246 0.000 2.784 83 T HA -0.216 4.015 4.350 -0.198 0.000 0.291 83 T C -0.352 174.260 174.700 -0.147 0.000 0.942 83 T CA 1.325 63.344 62.100 -0.135 0.000 1.161 83 T CB 0.280 69.186 68.868 0.064 0.000 0.885 83 T HN 0.103 8.293 8.240 -0.083 0.000 0.534 84 L N 7.322 128.471 121.223 -0.123 0.000 2.385 84 L HA 0.054 4.359 4.340 -0.058 0.000 0.281 84 L C -0.488 176.375 176.870 -0.012 0.000 1.106 84 L CA -0.197 54.615 54.840 -0.046 0.000 0.856 84 L CB 0.442 42.502 42.059 0.001 0.000 1.186 84 L HN 0.237 8.380 8.230 -0.145 0.000 0.453 85 S N 6.262 121.964 115.700 0.003 0.000 2.558 85 S HA 0.051 4.480 4.470 -0.068 0.000 0.288 85 S C 0.068 174.605 174.600 -0.105 0.000 1.318 85 S CA -1.399 56.765 58.200 -0.059 0.000 1.056 85 S CB 1.267 64.410 63.200 -0.095 0.000 0.853 85 S HN 0.186 8.519 8.310 0.038 0.000 0.505 86 P HA -0.010 4.351 4.420 -0.099 0.000 0.223 86 P C -0.523 176.654 177.300 -0.205 0.000 1.151 86 P CA 1.032 64.049 63.100 -0.137 0.000 0.787 86 P CB 0.125 31.757 31.700 -0.113 0.000 0.788 87 A N -1.135 121.460 122.820 -0.375 0.000 1.968 87 A HA -0.099 4.032 4.320 -0.315 0.000 0.217 87 A C 0.683 178.000 177.584 -0.445 0.000 1.169 87 A CA 2.224 53.956 52.037 -0.507 0.000 0.638 87 A CB -0.152 18.364 19.000 -0.806 0.000 0.812 87 A HN -0.503 7.356 8.150 -0.421 0.038 0.446 88 F N -6.113 113.799 119.950 -0.063 0.000 2.721 88 F HA 0.125 4.619 4.527 -0.055 0.000 0.301 88 F C -0.462 175.296 175.800 -0.071 0.000 1.096 88 F CA -1.815 56.149 58.000 -0.060 0.000 1.308 88 F CB 0.359 39.324 39.000 -0.058 0.000 1.086 88 F HN -0.931 7.080 8.300 -0.482 0.000 0.587 89 S N 0.690 116.403 115.700 0.022 0.000 2.558 89 S HA -0.243 4.210 4.470 -0.028 0.000 0.287 89 S C 1.213 175.758 174.600 -0.091 0.000 1.321 89 S CA 0.417 58.588 58.200 -0.049 0.000 1.048 89 S CB 1.085 64.229 63.200 -0.093 0.000 0.844 89 S HN -0.376 7.747 8.310 -0.049 0.158 0.512 90 T N 6.615 121.066 114.554 -0.172 0.000 2.918 90 T HA -0.287 4.055 4.350 -0.135 -0.073 0.271 90 T C 0.680 175.274 174.700 -0.177 0.000 1.104 90 T CA 2.090 64.071 62.100 -0.199 0.000 1.114 90 T CB -0.119 68.551 68.868 -0.330 0.000 0.855 90 T HN 0.495 8.606 8.240 -0.216 0.000 0.518 91 R N -0.990 119.405 120.500 -0.174 0.000 2.185 91 R HA -0.291 3.967 4.340 -0.136 0.000 0.247 91 R C 1.172 177.418 176.300 -0.091 0.000 1.159 91 R CA 2.497 58.519 56.100 -0.129 0.000 0.988 91 R CB -0.061 30.172 30.300 -0.111 0.000 0.871 91 R HN -0.457 7.626 8.270 -0.191 0.072 0.458 92 V N -3.755 116.111 119.914 -0.080 0.000 2.685 92 V HA -0.087 4.000 4.120 -0.054 0.000 0.244 92 V C -0.165 175.897 176.094 -0.052 0.000 1.054 92 V CA 1.691 63.958 62.300 -0.056 0.000 1.076 92 V CB 0.871 32.670 31.823 -0.041 0.000 0.725 92 V HN -0.304 7.794 8.190 -0.085 0.041 0.467 93 L N 0.799 121.986 121.223 -0.062 0.000 2.365 93 L HA 0.500 4.807 4.340 -0.055 0.000 0.273 93 L C -2.663 174.147 176.870 -0.099 0.000 1.000 93 L CA -3.503 51.298 54.840 -0.065 0.000 0.819 93 L CB 2.994 45.024 42.059 -0.049 0.000 1.284 93 L HN -0.700 7.413 8.230 -0.068 0.076 0.418 94 P HA 0.062 4.400 4.420 -0.137 0.000 0.271 94 P C -1.369 175.829 177.300 -0.169 0.000 1.216 94 P CA -0.677 62.351 63.100 -0.121 0.000 0.776 94 P CB 0.964 32.620 31.700 -0.075 0.000 0.881 95 A N 2.450 125.098 122.820 -0.287 0.000 2.537 95 A HA -0.202 4.022 4.320 -0.265 -0.062 0.260 95 A C 0.456 177.909 177.584 -0.218 0.000 1.082 95 A CA 0.853 52.672 52.037 -0.363 0.000 0.765 95 A CB -0.084 18.398 19.000 -0.864 0.000 1.019 95 A HN 0.103 8.053 8.150 -0.333 0.000 0.507 96 Q N 1.609 121.317 119.800 -0.154 0.000 2.444 96 Q HA -0.060 4.233 4.340 -0.077 0.000 0.206 96 Q C 0.058 176.026 176.000 -0.053 0.000 0.948 96 Q CA -0.072 55.665 55.803 -0.109 0.000 0.946 96 Q CB -0.139 28.502 28.738 -0.160 0.000 1.027 96 Q HN 0.254 8.424 8.270 -0.166 0.000 0.513 97 A N 0.377 123.195 122.820 -0.003 0.000 2.531 97 A HA -0.177 4.284 4.320 0.079 -0.093 0.236 97 A C -0.266 177.476 177.584 0.262 0.000 1.062 97 A CA 0.706 52.836 52.037 0.154 0.000 0.760 97 A CB 0.198 19.383 19.000 0.309 0.000 0.995 97 A HN -0.773 7.257 8.150 -0.067 0.080 0.501 98 T N 4.061 118.777 114.554 0.271 0.000 2.814 98 T HA -0.129 4.334 4.350 0.188 0.000 0.254 98 T C 1.443 176.344 174.700 0.335 0.000 1.037 98 T CA 3.413 65.662 62.100 0.249 0.000 1.143 98 T CB 0.460 69.444 68.868 0.194 0.000 0.866 98 T HN -0.025 8.261 8.240 0.246 0.101 0.431 99 E N 0.709 121.195 120.200 0.477 0.000 2.321 99 E HA -0.043 4.575 4.350 0.445 0.000 0.189 99 E C 0.307 177.080 176.600 0.289 0.000 1.125 99 E CA -0.156 56.518 56.400 0.456 0.000 1.005 99 E CB -0.881 29.102 29.700 0.472 0.000 1.140 99 E HN 0.152 8.823 8.360 0.519 0.000 0.457 100 Y N 1.201 121.684 120.300 0.304 0.000 2.153 100 Y HA -0.383 4.139 4.550 -0.046 0.000 0.289 100 Y C 0.700 176.582 175.900 -0.031 0.000 1.127 100 Y CA 3.089 61.299 58.100 0.183 0.000 1.131 100 Y CB 0.003 38.675 38.460 0.355 0.000 0.995 100 Y HN -0.626 7.857 8.280 0.555 0.130 0.505 101 A N -1.612 121.014 122.820 -0.324 0.000 1.986 101 A HA -0.320 3.626 4.320 -0.624 0.000 0.220 101 A C 1.089 178.338 177.584 -0.558 0.000 1.171 101 A CA 2.535 54.231 52.037 -0.568 0.000 0.640 101 A CB -0.908 17.735 19.000 -0.595 0.000 0.811 101 A HN 0.162 8.290 8.150 -0.036 0.000 0.451 102 F N -4.963 114.883 119.950 -0.174 0.000 2.656 102 F HA 0.007 4.449 4.527 -0.143 0.000 0.291 102 F C 0.540 176.179 175.800 -0.269 0.000 1.122 102 F CA 0.200 58.097 58.000 -0.173 0.000 1.427 102 F CB -0.333 38.600 39.000 -0.112 0.000 1.125 102 F HN -0.523 7.563 8.300 -0.303 0.032 0.583 103 A N -0.574 122.087 122.820 -0.264 0.000 1.958 103 A HA -0.274 3.722 4.320 -0.541 0.000 0.221 103 A C -0.364 177.054 177.584 -0.277 0.000 1.178 103 A CA 2.183 53.962 52.037 -0.431 0.000 0.642 103 A CB 0.383 18.936 19.000 -0.746 0.000 0.816 103 A HN -0.670 7.153 8.150 -0.314 0.139 0.453 104 F N 0.000 119.786 119.950 -0.273 0.000 2.286 104 F HA 0.000 4.453 4.527 -0.123 0.000 0.279 104 F CA 0.000 57.898 58.000 -0.171 0.000 1.383 104 F CB 0.000 38.917 39.000 -0.139 0.000 1.145 104 F HN 0.000 8.246 8.300 -0.068 0.013 0.574