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 1j3s_1_A DATA FIRST_RESID 1 DATA SEQUENCE GDVEKGKKIF IMKCSQCHTV EKGGKHKTGP NLHGLFGRKT GQAPGYSYTA DATA SEQUENCE ANKNKGIIWG EDTLMEYLEN PKKYIPGTKM IFVGIKKKEE RADLIAYLKK DATA SEQUENCE ATNE 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 3.973 3.960 0.022 0.000 0.244 1 G C 0.000 174.911 174.900 0.018 0.000 0.946 1 G CA 0.000 45.113 45.100 0.021 0.000 0.502 2 D N 0.472 120.885 120.400 0.022 0.000 2.665 2 D HA 0.124 4.773 4.640 0.015 0.000 0.287 2 D C 0.356 176.673 176.300 0.028 0.000 1.266 2 D CA -0.530 53.482 54.000 0.019 0.000 0.830 2 D CB 3.161 43.968 40.800 0.012 0.000 1.356 2 D HN -0.322 8.065 8.370 0.029 0.000 0.437 3 V N 0.603 120.533 119.914 0.027 0.000 2.581 3 V HA -0.135 4.031 4.120 0.077 0.000 0.240 3 V C 0.588 176.701 176.094 0.032 0.000 1.054 3 V CA 1.693 64.023 62.300 0.050 0.000 1.076 3 V CB 0.824 32.673 31.823 0.044 0.000 0.748 3 V HN 0.178 8.379 8.190 0.018 0.000 0.474 4 E N -1.216 118.988 120.200 0.007 0.000 2.409 4 E HA -0.227 4.101 4.350 -0.036 0.000 0.198 4 E C 1.566 178.139 176.600 -0.045 0.000 1.024 4 E CA 2.738 59.124 56.400 -0.023 0.000 0.861 4 E CB -0.598 29.093 29.700 -0.015 0.000 0.788 4 E HN 0.419 8.785 8.360 0.010 0.000 0.521 5 K N -1.450 118.935 120.400 -0.025 0.000 2.078 5 K HA 0.005 4.306 4.320 -0.032 0.000 0.203 5 K C 1.939 178.517 176.600 -0.037 0.000 1.043 5 K CA 1.809 58.081 56.287 -0.025 0.000 0.960 5 K CB -0.095 32.404 32.500 -0.003 0.000 0.761 5 K HN -0.083 8.099 8.250 -0.006 0.064 0.448 6 G N -0.934 107.861 108.800 -0.008 0.000 2.450 6 G HA2 -0.341 3.644 3.960 0.042 0.000 0.220 6 G HA3 -0.341 3.827 3.960 0.098 -0.149 0.220 6 G C 0.900 175.718 174.900 -0.137 0.000 1.130 6 G CA 2.004 47.117 45.100 0.021 0.000 0.760 6 G HN -0.464 7.835 8.290 0.014 0.000 0.557 7 K N 0.995 121.176 120.400 -0.365 0.000 2.074 7 K HA -0.414 2.709 4.320 -1.995 0.000 0.209 7 K C 1.956 178.309 176.600 -0.411 0.000 1.048 7 K CA 3.522 59.290 56.287 -0.866 0.000 0.926 7 K CB -0.201 31.940 32.500 -0.599 0.000 0.713 7 K HN -0.524 7.583 8.250 -0.211 0.016 0.444 8 K N -1.975 118.305 120.400 -0.200 0.000 2.228 8 K HA -0.191 4.068 4.320 -0.101 0.000 0.202 8 K C 2.307 178.876 176.600 -0.052 0.000 1.051 8 K CA 2.541 58.767 56.287 -0.102 0.000 0.960 8 K CB -0.056 32.405 32.500 -0.065 0.000 0.743 8 K HN -0.546 7.503 8.250 -0.171 0.098 0.458 9 I N -0.931 119.622 120.570 -0.029 0.000 2.110 9 I HA -0.458 3.719 4.170 0.011 0.000 0.236 9 I C 2.172 178.319 176.117 0.051 0.000 1.068 9 I CA 3.593 64.908 61.300 0.025 0.000 1.333 9 I CB -0.211 37.825 38.000 0.061 0.000 1.054 9 I HN -0.910 7.119 8.210 -0.052 0.150 0.402 10 F N 1.198 121.130 119.950 -0.030 0.000 2.134 10 F HA -0.230 4.297 4.527 0.000 0.000 0.299 10 F C 2.319 178.114 175.800 -0.008 0.000 1.097 10 F CA 3.628 61.634 58.000 0.011 0.000 1.264 10 F CB 0.590 39.672 39.000 0.136 0.000 1.001 10 F HN -0.334 8.097 8.300 0.218 0.000 0.479 11 I N -2.014 118.634 120.570 0.131 0.000 2.916 11 I HA -0.368 3.879 4.170 0.130 0.000 0.267 11 I C 0.794 176.889 176.117 -0.036 0.000 1.263 11 I CA 2.553 63.886 61.300 0.053 0.000 1.471 11 I CB -0.240 37.759 38.000 -0.002 0.000 1.089 11 I HN -0.308 7.951 8.210 0.092 0.006 0.468 12 M N -2.611 116.955 119.600 -0.058 0.000 2.347 12 M HA 0.047 4.501 4.480 -0.044 0.000 0.302 12 M C -0.527 175.733 176.300 -0.067 0.000 1.051 12 M CA 0.758 56.028 55.300 -0.051 0.000 0.988 12 M CB 1.012 33.596 32.600 -0.028 0.000 1.475 12 M HN -0.417 7.645 8.290 -0.047 0.201 0.530 13 K N -0.343 119.972 120.400 -0.143 0.000 2.431 13 K HA 0.208 4.518 4.320 -0.016 0.000 0.213 13 K C -0.165 176.269 176.600 -0.277 0.000 1.258 13 K CA 1.717 57.927 56.287 -0.128 0.000 0.845 13 K CB 2.709 35.150 32.500 -0.098 0.000 1.498 13 K HN -0.408 7.526 8.250 -0.210 0.190 0.451 14 C N -0.306 118.601 119.300 -0.655 0.000 2.557 14 C HA 0.332 4.567 4.460 -0.375 0.000 0.281 14 C C 0.054 174.588 174.990 -0.761 0.000 1.490 14 C CA -1.444 57.139 59.018 -0.725 0.000 1.771 14 C CB -1.383 25.788 27.740 -0.948 0.000 2.887 14 C HN -0.255 7.454 8.230 -0.868 0.000 0.527 15 S N 0.142 115.567 115.700 -0.460 0.000 2.575 15 S HA 0.015 4.617 4.470 -0.036 -0.154 0.215 15 S C 0.661 175.247 174.600 -0.023 0.000 0.966 15 S CA 0.884 58.996 58.200 -0.147 0.000 0.911 15 S CB -0.463 62.709 63.200 -0.046 0.000 0.780 15 S HN 0.029 8.050 8.310 -0.363 0.071 0.514 16 Q N -0.065 119.706 119.800 -0.049 0.000 2.387 16 Q HA 0.063 4.407 4.340 0.006 0.000 0.208 16 Q C 0.784 176.782 176.000 -0.004 0.000 0.935 16 Q CA 2.568 58.365 55.803 -0.010 0.000 0.891 16 Q CB 0.476 29.205 28.738 -0.015 0.000 1.007 16 Q HN 0.137 8.267 8.270 -0.104 0.078 0.548 17 C N -3.548 115.743 119.300 -0.015 0.000 2.551 17 C HA 0.149 4.560 4.460 -0.080 0.000 0.277 17 C C 0.132 175.012 174.990 -0.183 0.000 1.349 17 C CA 0.111 59.074 59.018 -0.091 0.000 1.750 17 C CB 0.278 27.957 27.740 -0.101 0.000 2.058 17 C HN 0.030 8.254 8.230 -0.010 0.000 0.518 18 H N 0.265 119.356 119.070 0.036 0.000 2.572 18 H HA 0.301 4.967 4.556 0.182 0.000 0.248 18 H C -1.212 174.295 175.328 0.299 0.000 1.397 18 H CA -1.279 54.884 56.048 0.191 0.000 1.319 18 H CB -0.280 29.683 29.762 0.334 0.000 1.452 18 H HN -0.515 7.855 8.280 0.150 0.000 0.535 19 T N -0.927 113.800 114.554 0.289 0.000 2.855 19 T HA 0.051 4.591 4.350 0.316 0.000 0.290 19 T C 1.186 176.061 174.700 0.290 0.000 0.941 19 T CA -0.586 61.679 62.100 0.275 0.000 1.030 19 T CB -0.196 68.774 68.868 0.169 0.000 0.935 19 T HN 0.132 8.492 8.240 0.200 0.000 0.564 20 V N -0.632 119.475 119.914 0.322 0.000 3.563 20 V HA 0.040 4.299 4.120 0.232 0.000 0.299 20 V C -0.805 175.403 176.094 0.190 0.000 1.290 20 V CA 0.699 63.105 62.300 0.176 0.000 1.201 20 V CB 0.132 31.899 31.823 -0.093 0.000 1.045 20 V HN -0.580 7.885 8.190 0.458 0.000 0.425 21 E N -4.775 115.558 120.200 0.221 0.000 3.293 21 E HA 0.020 4.510 4.350 0.232 0.000 0.174 21 E C -1.010 175.679 176.600 0.149 0.000 0.958 21 E CA -0.528 55.987 56.400 0.192 0.000 1.352 21 E CB -1.356 28.442 29.700 0.164 0.000 1.066 21 E HN -0.301 8.082 8.360 0.224 0.111 0.448 22 K N 1.687 122.172 120.400 0.142 0.000 2.183 22 K HA 0.090 4.458 4.320 0.080 0.000 0.218 22 K C 0.136 176.770 176.600 0.056 0.000 1.025 22 K CA 1.076 57.417 56.287 0.090 0.000 0.944 22 K CB 1.026 33.576 32.500 0.084 0.000 0.936 22 K HN -0.355 8.000 8.250 0.174 0.000 0.460 23 G N -1.698 107.122 108.800 0.033 0.000 4.529 23 G HA2 0.103 4.051 3.960 -0.020 0.000 0.230 23 G HA3 0.103 4.058 3.960 -0.009 0.000 0.230 23 G C -0.755 174.111 174.900 -0.057 0.000 3.287 23 G CA 0.128 45.220 45.100 -0.013 0.000 0.646 23 G HN -0.171 8.145 8.290 0.044 0.000 0.205 24 G N -0.383 108.371 108.800 -0.078 0.000 2.212 24 G HA2 -0.456 3.427 3.960 -0.128 0.000 0.267 24 G HA3 -0.456 3.412 3.960 -0.153 0.000 0.267 24 G C -0.563 174.203 174.900 -0.224 0.000 1.002 24 G CA 0.714 45.728 45.100 -0.142 0.000 0.729 24 G HN 0.085 8.348 8.290 -0.045 0.000 0.517 25 K N 0.108 120.431 120.400 -0.130 0.000 2.234 25 K HA -0.001 4.180 4.320 -0.232 0.000 0.277 25 K C -1.175 175.416 176.600 -0.016 0.000 1.038 25 K CA -0.473 55.739 56.287 -0.126 0.000 0.888 25 K CB 0.798 33.286 32.500 -0.020 0.000 1.091 25 K HN -0.311 7.848 8.250 -0.051 0.060 0.467 26 H N 2.672 121.831 119.070 0.148 0.000 2.786 26 H HA 0.301 4.938 4.556 0.134 0.000 0.284 26 H C -1.186 174.168 175.328 0.042 0.000 1.104 26 H CA -2.409 53.752 56.048 0.188 0.000 1.339 26 H CB -0.596 29.420 29.762 0.424 0.000 1.427 26 H HN 0.382 8.618 8.280 -0.074 0.000 0.497 27 K N 4.034 124.498 120.400 0.107 0.000 2.019 27 K HA -0.121 4.148 4.320 -0.085 0.000 0.209 27 K C 0.493 176.950 176.600 -0.239 0.000 1.032 27 K CA 1.747 57.992 56.287 -0.069 0.000 0.947 27 K CB 0.598 33.078 32.500 -0.033 0.000 0.757 27 K HN 0.324 8.639 8.250 0.108 0.000 0.444 28 T N -2.183 112.281 114.554 -0.149 0.000 2.755 28 T HA 0.015 4.235 4.350 -0.216 0.000 0.251 28 T C -0.172 174.435 174.700 -0.155 0.000 1.044 28 T CA 2.245 64.242 62.100 -0.171 0.000 1.154 28 T CB 0.830 69.638 68.868 -0.100 0.000 0.866 28 T HN -0.072 8.120 8.240 -0.081 0.000 0.416 29 G N 0.724 109.413 108.800 -0.184 0.000 2.448 29 G HA2 0.240 3.990 3.960 -0.349 0.000 0.285 29 G HA3 0.240 3.656 3.960 -0.945 -0.023 0.285 29 G C -2.950 171.842 174.900 -0.179 0.000 1.176 29 G CA -2.583 42.250 45.100 -0.445 0.000 0.852 29 G HN -0.708 7.485 8.290 -0.161 0.000 0.530 30 P HA -0.166 3.970 4.420 -0.472 0.000 0.271 30 P C -1.087 176.279 177.300 0.110 0.000 1.220 30 P CA -0.919 61.866 63.100 -0.524 0.000 0.768 30 P CB 1.152 31.940 31.700 -1.520 0.000 0.848 31 N N 2.360 121.315 118.700 0.424 0.000 2.394 31 N HA -0.291 4.638 4.740 0.315 0.000 0.282 31 N C -0.226 175.480 175.510 0.328 0.000 1.351 31 N CA 0.871 54.144 53.050 0.370 0.000 0.936 31 N CB 0.329 39.014 38.487 0.330 0.000 1.274 31 N HN 0.017 8.811 8.380 0.690 0.000 0.489 32 L N 7.995 129.403 121.223 0.308 0.000 2.821 32 L HA -0.013 4.437 4.340 0.184 0.000 0.239 32 L C -1.052 175.872 176.870 0.090 0.000 1.391 32 L CA -0.997 53.960 54.840 0.194 0.000 1.231 32 L CB -1.931 40.225 42.059 0.161 0.000 1.598 32 L HN 0.418 8.861 8.230 0.355 0.000 0.428 33 H N -0.870 118.244 119.070 0.074 0.000 2.553 33 H HA 0.026 4.558 4.556 -0.040 0.000 0.265 33 H C -0.163 175.175 175.328 0.016 0.000 0.964 33 H CA 0.949 57.005 56.048 0.014 0.000 1.156 33 H CB 1.729 31.508 29.762 0.029 0.000 1.411 33 H HN -0.388 8.093 8.280 0.291 -0.027 0.558 34 G N -3.383 105.526 108.800 0.182 0.000 5.542 34 G HA2 -0.033 4.007 3.960 0.134 0.000 0.207 34 G HA3 -0.033 4.026 3.960 0.165 0.000 0.207 34 G C -1.022 174.000 174.900 0.203 0.000 0.764 34 G CA 0.173 45.375 45.100 0.170 0.000 0.692 34 G HN -0.595 7.761 8.290 0.195 0.051 0.330 35 L N -0.732 120.614 121.223 0.205 0.000 2.187 35 L HA -0.154 4.282 4.340 0.161 0.000 0.213 35 L C -0.772 176.177 176.870 0.132 0.000 1.100 35 L CA 1.856 56.775 54.840 0.132 0.000 0.765 35 L CB 0.318 42.344 42.059 -0.055 0.000 0.904 35 L HN -0.436 7.905 8.230 0.185 0.000 0.437 36 F N -2.582 117.395 119.950 0.046 0.000 2.494 36 F HA -0.111 4.635 4.527 0.105 -0.156 0.369 36 F C 1.263 177.101 175.800 0.064 0.000 1.098 36 F CA 1.482 59.517 58.000 0.059 0.000 1.154 36 F CB -1.243 37.755 39.000 -0.003 0.000 1.103 36 F HN -0.529 8.131 8.300 0.652 0.031 0.549 37 G N 5.173 114.075 108.800 0.170 0.000 2.232 37 G HA2 -0.356 3.658 3.960 0.089 0.000 0.226 37 G HA3 -0.356 3.677 3.960 0.121 0.000 0.226 37 G C -1.549 173.404 174.900 0.089 0.000 0.996 37 G CA -0.376 44.793 45.100 0.116 0.000 0.626 37 G HN 0.057 8.418 8.290 0.118 0.000 0.509 38 R N 1.260 121.832 120.500 0.121 0.000 2.407 38 R HA 0.260 4.634 4.340 0.058 0.000 0.303 38 R C -1.207 175.166 176.300 0.123 0.000 0.981 38 R CA -1.179 54.981 56.100 0.102 0.000 0.905 38 R CB 1.423 31.792 30.300 0.116 0.000 1.099 38 R HN -0.585 7.591 8.270 0.157 0.188 0.459 39 K N 4.289 124.707 120.400 0.031 0.000 2.102 39 K HA 0.086 4.307 4.320 -0.164 0.000 0.244 39 K C 0.437 177.061 176.600 0.040 0.000 1.021 39 K CA -0.199 56.054 56.287 -0.058 0.000 0.913 39 K CB 1.197 33.629 32.500 -0.113 0.000 1.062 39 K HN 0.265 8.519 8.250 0.006 0.000 0.485 40 T N 3.273 117.817 114.554 -0.016 0.000 2.734 40 T HA -0.056 4.573 4.350 0.465 0.000 0.314 40 T C 0.130 174.846 174.700 0.027 0.000 1.057 40 T CA 2.213 64.431 62.100 0.196 0.000 1.047 40 T CB 0.335 69.294 68.868 0.151 0.000 0.991 40 T HN -0.066 8.017 8.240 -0.261 0.000 0.540 41 G N 1.099 109.897 108.800 -0.003 0.000 2.684 41 G HA2 -0.303 3.539 3.960 -0.197 0.000 0.229 41 G HA3 -0.303 3.608 3.960 -0.081 0.000 0.229 41 G C -1.597 173.128 174.900 -0.291 0.000 0.927 41 G CA 0.514 45.515 45.100 -0.165 0.000 1.147 41 G HN 0.482 8.889 8.290 0.194 0.000 0.402 42 Q N 3.327 122.790 119.800 -0.562 0.000 2.486 42 Q HA 0.042 4.249 4.340 -0.221 0.000 0.204 42 Q C -1.150 174.642 176.000 -0.345 0.000 0.736 42 Q CA 0.467 56.044 55.803 -0.376 0.000 0.933 42 Q CB 2.035 30.581 28.738 -0.320 0.000 1.308 42 Q HN 0.240 7.921 8.270 -0.982 0.000 0.469 43 A N 1.200 123.681 122.820 -0.566 0.000 2.483 43 A HA 0.130 4.459 4.320 0.014 0.000 0.238 43 A C -0.488 177.063 177.584 -0.055 0.000 1.070 43 A CA -0.584 51.360 52.037 -0.155 0.000 0.770 43 A CB -0.258 18.705 19.000 -0.061 0.000 1.008 43 A HN -0.184 7.246 8.150 -1.200 0.000 0.497 44 P HA -0.054 4.379 4.420 0.022 0.000 0.213 44 P C 0.974 178.332 177.300 0.096 0.000 1.176 44 P CA 0.815 63.950 63.100 0.058 0.000 0.894 44 P CB 0.462 32.200 31.700 0.063 0.000 0.771 45 G N -0.282 108.606 108.800 0.148 0.000 3.581 45 G HA2 -0.047 3.971 3.960 0.096 0.000 0.255 45 G HA3 -0.047 3.997 3.960 0.140 0.000 0.255 45 G C -2.052 172.943 174.900 0.158 0.000 1.121 45 G CA -0.381 44.800 45.100 0.136 0.000 1.739 45 G HN 0.105 8.507 8.290 0.186 0.000 0.646 46 Y N 0.417 120.709 120.300 -0.013 0.000 2.299 46 Y HA 0.234 4.761 4.550 -0.038 0.000 0.318 46 Y C -1.715 174.230 175.900 0.074 0.000 1.205 46 Y CA -1.394 56.689 58.100 -0.029 0.000 1.106 46 Y CB 2.287 40.630 38.460 -0.194 0.000 1.246 46 Y HN -0.553 7.747 8.280 0.184 0.090 0.415 47 S N 10.374 126.377 115.700 0.505 0.000 4.139 47 S HA 0.017 4.634 4.470 0.247 0.000 0.215 47 S C -0.247 174.644 174.600 0.484 0.000 1.390 47 S CA -1.265 57.146 58.200 0.352 0.000 0.885 47 S CB -1.254 62.054 63.200 0.180 0.000 1.560 47 S HN 0.286 8.771 8.310 0.291 0.000 0.449 48 Y N 5.104 125.459 120.300 0.091 0.000 2.492 48 Y HA -0.298 4.004 4.550 -0.415 0.000 0.355 48 Y C 1.029 176.945 175.900 0.025 0.000 1.259 48 Y CA 0.866 58.852 58.100 -0.190 0.000 1.489 48 Y CB 0.603 38.873 38.460 -0.317 0.000 1.338 48 Y HN -0.501 8.008 8.280 0.464 0.049 0.702 49 T N 1.575 116.207 114.554 0.131 0.000 2.972 49 T HA -0.247 4.175 4.350 0.120 0.000 0.245 49 T C -0.003 174.759 174.700 0.102 0.000 0.977 49 T CA 1.401 63.574 62.100 0.121 0.000 1.266 49 T CB -1.319 67.620 68.868 0.117 0.000 0.985 49 T HN 0.272 8.530 8.240 0.030 0.000 0.605 50 A N 7.171 130.045 122.820 0.090 0.000 1.917 50 A HA -0.433 3.917 4.320 0.049 0.000 0.219 50 A C 0.907 178.497 177.584 0.009 0.000 1.182 50 A CA 3.649 55.716 52.037 0.049 0.000 0.633 50 A CB -0.454 18.573 19.000 0.045 0.000 0.819 50 A HN 0.166 8.375 8.150 0.105 0.005 0.448 51 A N -1.711 121.114 122.820 0.007 0.000 1.837 51 A HA -0.477 3.819 4.320 -0.041 0.000 0.216 51 A C 1.892 179.418 177.584 -0.097 0.000 1.210 51 A CA 3.508 55.523 52.037 -0.037 0.000 0.632 51 A CB -0.976 18.013 19.000 -0.018 0.000 0.843 51 A HN 0.360 8.523 8.150 0.033 0.007 0.448 52 N N -1.984 116.647 118.700 -0.114 0.000 2.089 52 N HA -0.466 4.056 4.740 -0.364 0.000 0.198 52 N C 2.058 177.436 175.510 -0.219 0.000 1.017 52 N CA 3.598 56.510 53.050 -0.231 0.000 0.880 52 N CB -0.376 38.038 38.487 -0.121 0.000 1.042 52 N HN -0.165 8.180 8.380 -0.059 0.000 0.446 53 K N -1.522 118.813 120.400 -0.108 0.000 2.044 53 K HA -0.366 3.872 4.320 -0.137 0.000 0.210 53 K C 2.737 179.265 176.600 -0.120 0.000 1.049 53 K CA 2.978 59.203 56.287 -0.104 0.000 0.927 53 K CB -0.046 32.430 32.500 -0.040 0.000 0.713 53 K HN -0.418 7.808 8.250 -0.039 0.000 0.443 54 N N -0.752 117.888 118.700 -0.099 0.000 2.106 54 N HA -0.235 4.458 4.740 -0.078 0.000 0.188 54 N C 1.839 177.277 175.510 -0.120 0.000 1.029 54 N CA 2.098 55.094 53.050 -0.091 0.000 0.848 54 N CB -0.457 37.989 38.487 -0.068 0.000 1.007 54 N HN -0.189 8.067 8.380 -0.082 0.075 0.423 55 K N -0.948 119.355 120.400 -0.162 0.000 2.286 55 K HA -0.262 3.969 4.320 -0.147 0.000 0.203 55 K C 0.662 177.157 176.600 -0.175 0.000 1.045 55 K CA 1.349 57.523 56.287 -0.188 0.000 0.935 55 K CB 0.070 32.390 32.500 -0.300 0.000 0.737 55 K HN -0.371 7.776 8.250 -0.172 0.000 0.460 56 G N -0.906 107.782 108.800 -0.187 0.000 2.256 56 G HA2 -0.320 3.540 3.960 -0.167 0.000 0.272 56 G HA3 -0.320 3.563 3.960 -0.130 0.000 0.272 56 G C -0.365 174.405 174.900 -0.217 0.000 1.076 56 G CA 0.222 45.219 45.100 -0.171 0.000 0.882 56 G HN -0.502 7.497 8.290 -0.194 0.175 0.497 57 I N -0.207 120.161 120.570 -0.338 0.000 2.385 57 I HA 0.170 4.182 4.170 -0.264 0.000 0.294 57 I C -1.559 174.231 176.117 -0.545 0.000 0.988 57 I CA -1.746 59.303 61.300 -0.418 0.000 1.265 57 I CB 1.472 39.137 38.000 -0.557 0.000 1.388 57 I HN -0.806 7.176 8.210 -0.381 0.000 0.480 58 I N 8.157 128.500 120.570 -0.378 0.000 2.304 58 I HA 0.154 4.124 4.170 -0.333 0.000 0.291 58 I C -1.462 174.496 176.117 -0.264 0.000 1.018 58 I CA -2.219 58.901 61.300 -0.300 0.000 1.260 58 I CB 0.871 38.790 38.000 -0.135 0.000 1.390 58 I HN -0.002 8.049 8.210 -0.265 0.000 0.475 59 W N 7.387 128.631 121.300 -0.094 0.000 2.607 59 W HA -0.157 4.420 4.660 -0.139 0.000 0.336 59 W C -1.002 175.363 176.519 -0.257 0.000 1.439 59 W CA -0.051 57.193 57.345 -0.169 0.000 1.346 59 W CB -0.196 29.151 29.460 -0.188 0.000 1.425 59 W HN 0.305 8.273 8.180 -0.353 0.000 0.565 60 G N 2.718 111.542 108.800 0.041 0.000 3.166 60 G HA2 0.153 4.019 3.960 -0.156 0.000 0.267 60 G HA3 0.153 4.118 3.960 0.008 0.000 0.267 60 G C -1.131 173.708 174.900 -0.102 0.000 1.256 60 G CA -0.494 44.560 45.100 -0.077 0.000 0.859 60 G HN -0.406 7.986 8.290 0.169 0.000 0.590 61 E N -0.619 119.610 120.200 0.049 0.000 2.011 61 E HA -0.177 4.257 4.350 0.140 0.000 0.191 61 E C 1.505 178.151 176.600 0.077 0.000 0.979 61 E CA 3.153 59.623 56.400 0.115 0.000 0.822 61 E CB 0.266 30.065 29.700 0.166 0.000 0.782 61 E HN 0.216 8.631 8.360 0.091 0.000 0.459 62 D N -1.955 118.484 120.400 0.065 0.000 2.144 62 D HA -0.223 4.445 4.640 0.046 0.000 0.199 62 D C 2.186 178.512 176.300 0.043 0.000 0.984 62 D CA 3.062 57.089 54.000 0.046 0.000 0.834 62 D CB -0.598 40.220 40.800 0.031 0.000 0.955 62 D HN 0.353 8.764 8.370 0.068 0.000 0.465 63 T N -1.063 113.524 114.554 0.055 0.000 2.720 63 T HA -0.335 4.028 4.350 0.022 0.000 0.268 63 T C 1.808 176.627 174.700 0.200 0.000 1.037 63 T CA 3.481 65.627 62.100 0.077 0.000 1.144 63 T CB -0.121 68.785 68.868 0.063 0.000 0.864 63 T HN -0.190 8.069 8.240 0.050 0.011 0.444 64 L N 0.394 121.759 121.223 0.236 0.000 2.275 64 L HA -0.232 4.458 4.340 0.583 0.000 0.215 64 L C 1.598 178.571 176.870 0.171 0.000 1.119 64 L CA 2.000 57.015 54.840 0.292 0.000 0.790 64 L CB -0.150 41.952 42.059 0.072 0.000 0.919 64 L HN -0.742 7.577 8.230 0.148 0.000 0.443 65 M N -0.135 119.524 119.600 0.097 0.000 2.108 65 M HA -0.481 4.033 4.480 0.057 0.000 0.261 65 M C 1.769 178.085 176.300 0.027 0.000 1.066 65 M CA 3.364 58.697 55.300 0.055 0.000 1.107 65 M CB -0.424 32.198 32.600 0.037 0.000 1.356 65 M HN -0.359 7.833 8.290 0.090 0.151 0.406 66 E N -0.501 119.688 120.200 -0.019 0.000 2.015 66 E HA -0.333 3.955 4.350 -0.103 0.000 0.191 66 E C 1.938 178.492 176.600 -0.077 0.000 0.991 66 E CA 3.261 59.577 56.400 -0.140 0.000 0.802 66 E CB -0.146 29.333 29.700 -0.369 0.000 0.759 66 E HN -0.676 7.678 8.360 -0.010 0.000 0.447 67 Y N -0.000 120.253 120.300 -0.079 0.000 2.298 67 Y HA -0.322 4.519 4.550 0.485 0.000 0.287 67 Y C 1.583 177.612 175.900 0.215 0.000 1.164 67 Y CA 2.460 60.754 58.100 0.323 0.000 1.229 67 Y CB -0.211 38.690 38.460 0.736 0.000 0.977 67 Y HN -0.702 7.659 8.280 0.135 0.000 0.538 68 L N -3.888 117.318 121.223 -0.029 0.000 2.209 68 L HA -0.220 3.957 4.340 -0.272 0.000 0.207 68 L C 1.631 178.502 176.870 0.001 0.000 1.094 68 L CA 1.769 56.548 54.840 -0.101 0.000 0.790 68 L CB -0.021 42.028 42.059 -0.016 0.000 0.932 68 L HN -0.153 8.017 8.230 0.103 0.123 0.447 69 E N -0.969 119.234 120.200 0.005 0.000 2.209 69 E HA -0.305 4.058 4.350 0.022 0.000 0.196 69 E C 0.134 176.736 176.600 0.003 0.000 0.993 69 E CA 2.196 58.601 56.400 0.009 0.000 0.819 69 E CB 0.412 30.108 29.700 -0.006 0.000 0.745 69 E HN -0.459 7.794 8.360 0.002 0.109 0.477 70 N N -6.237 112.462 118.700 -0.001 0.000 3.193 70 N HA 0.248 4.990 4.740 0.002 0.000 0.234 70 N C -2.630 172.899 175.510 0.032 0.000 1.267 70 N CA -0.423 52.639 53.050 0.020 0.000 0.875 70 N CB 1.348 39.867 38.487 0.054 0.000 1.592 70 N HN -0.722 7.512 8.380 -0.016 0.136 0.648 71 P HA -0.001 4.261 4.420 -0.416 -0.091 0.221 71 P C 0.187 177.599 177.300 0.186 0.000 1.155 71 P CA 1.373 64.373 63.100 -0.167 0.000 0.812 71 P CB 0.659 32.164 31.700 -0.325 0.000 0.801 72 K N -1.409 119.064 120.400 0.121 0.000 2.243 72 K HA -0.206 4.202 4.320 0.147 0.000 0.201 72 K C 1.101 177.782 176.600 0.135 0.000 1.051 72 K CA 2.263 58.626 56.287 0.127 0.000 0.970 72 K CB -0.459 32.089 32.500 0.080 0.000 0.755 72 K HN 0.276 8.569 8.250 0.071 0.000 0.465 73 K N -2.718 117.769 120.400 0.145 0.000 2.186 73 K HA -0.190 4.199 4.320 0.115 0.000 0.202 73 K C 1.288 178.033 176.600 0.243 0.000 1.052 73 K CA 1.992 58.369 56.287 0.150 0.000 0.965 73 K CB -0.338 32.232 32.500 0.117 0.000 0.746 73 K HN -0.243 8.085 8.250 0.131 0.000 0.457 74 Y N -1.395 118.993 120.300 0.146 0.000 2.134 74 Y HA -0.189 4.441 4.550 0.133 0.000 0.283 74 Y C -0.776 175.240 175.900 0.193 0.000 1.108 74 Y CA 1.045 59.259 58.100 0.191 0.000 1.096 74 Y CB 1.763 40.415 38.460 0.319 0.000 1.005 74 Y HN -0.446 8.059 8.280 0.375 0.000 0.487 75 I N -2.534 118.141 120.570 0.175 0.000 2.307 75 I HA 0.323 4.374 4.170 -0.198 0.000 0.289 75 I C -1.819 174.359 176.117 0.101 0.000 1.021 75 I CA -4.488 56.807 61.300 -0.009 0.000 1.224 75 I CB -0.745 37.263 38.000 0.013 0.000 1.376 75 I HN -0.801 7.718 8.210 0.515 0.000 0.470 76 P HA 0.195 4.662 4.420 0.078 0.000 0.237 76 P C -1.183 176.147 177.300 0.050 0.000 1.788 76 P CA -0.669 62.464 63.100 0.054 0.000 1.061 76 P CB -1.738 29.980 31.700 0.030 0.000 1.967 77 G N 1.057 109.905 108.800 0.079 0.000 4.109 77 G HA2 0.035 4.031 3.960 0.059 0.000 0.191 77 G HA3 0.035 4.029 3.960 0.056 0.000 0.191 77 G C -0.573 174.390 174.900 0.104 0.000 1.163 77 G CA 0.313 45.456 45.100 0.072 0.000 0.953 77 G HN -0.171 8.143 8.290 0.116 0.045 0.502 78 T N 2.222 116.870 114.554 0.157 0.000 2.898 78 T HA -0.248 4.206 4.350 0.173 0.000 0.331 78 T C 0.474 175.260 174.700 0.142 0.000 1.085 78 T CA 1.621 63.838 62.100 0.195 0.000 1.129 78 T CB 0.279 69.355 68.868 0.347 0.000 1.054 78 T HN -0.491 7.854 8.240 0.176 0.000 0.540 79 K N 3.272 123.745 120.400 0.122 0.000 2.387 79 K HA 0.229 4.596 4.320 0.078 0.000 0.203 79 K C -0.614 176.037 176.600 0.084 0.000 1.030 79 K CA -1.102 55.236 56.287 0.085 0.000 1.099 79 K CB -0.571 31.965 32.500 0.060 0.000 0.863 79 K HN 0.386 8.715 8.250 0.131 0.000 0.529 80 M N -0.076 119.593 119.600 0.114 0.000 2.105 80 M HA 0.207 4.741 4.480 0.089 0.000 0.350 80 M C -0.123 176.250 176.300 0.121 0.000 1.308 80 M CA 0.272 55.641 55.300 0.115 0.000 1.108 80 M CB 0.136 32.820 32.600 0.141 0.000 1.622 80 M HN -0.814 7.503 8.290 0.147 0.060 0.468 81 I N 7.633 128.265 120.570 0.103 0.000 3.078 81 I HA 0.027 4.240 4.170 0.072 0.000 0.296 81 I C -1.634 174.549 176.117 0.110 0.000 1.195 81 I CA -1.383 59.966 61.300 0.081 0.000 1.542 81 I CB -0.904 37.123 38.000 0.045 0.000 1.414 81 I HN 0.337 8.599 8.210 0.088 0.000 0.598 82 F N 3.827 123.760 119.950 -0.028 0.000 2.595 82 F HA -0.158 4.345 4.527 -0.040 0.000 0.359 82 F C -0.515 175.256 175.800 -0.049 0.000 1.147 82 F CA -0.260 57.712 58.000 -0.047 0.000 1.341 82 F CB 0.928 39.882 39.000 -0.077 0.000 1.104 82 F HN -0.756 7.600 8.300 0.255 0.097 0.603 83 V N 4.319 123.619 119.914 -1.023 0.000 2.775 83 V HA 0.034 3.906 4.120 -0.413 0.000 0.299 83 V C -0.218 175.353 176.094 -0.872 0.000 1.062 83 V CA -0.251 61.592 62.300 -0.763 0.000 1.063 83 V CB 0.417 31.885 31.823 -0.591 0.000 0.994 83 V HN 0.134 7.572 8.190 -1.254 0.000 0.483 84 G N 3.288 111.837 108.800 -0.418 0.000 2.432 84 G HA2 -0.126 3.708 3.960 -0.210 0.000 0.239 84 G HA3 -0.126 3.735 3.960 -0.166 0.000 0.239 84 G C -0.457 174.294 174.900 -0.248 0.000 1.291 84 G CA -0.557 44.387 45.100 -0.260 0.000 0.863 84 G HN -0.114 7.993 8.290 -0.304 0.000 0.560 85 I N 0.698 121.197 120.570 -0.118 0.000 2.634 85 I HA -0.146 3.994 4.170 -0.050 0.000 0.284 85 I C 0.666 176.758 176.117 -0.042 0.000 1.124 85 I CA 1.477 62.755 61.300 -0.038 0.000 1.417 85 I CB 0.564 38.596 38.000 0.053 0.000 1.396 85 I HN 0.344 8.516 8.210 -0.065 0.000 0.571 86 K N 4.267 124.648 120.400 -0.031 0.000 2.564 86 K HA 0.102 4.407 4.320 -0.025 0.000 0.201 86 K C -1.300 175.295 176.600 -0.007 0.000 1.086 86 K CA 0.028 56.300 56.287 -0.026 0.000 1.062 86 K CB 0.367 32.843 32.500 -0.040 0.000 0.849 86 K HN 0.212 8.450 8.250 -0.021 0.000 0.529 87 K N -0.575 119.830 120.400 0.008 0.000 2.834 87 K HA 0.157 4.484 4.320 0.010 0.000 0.259 87 K C -0.747 175.870 176.600 0.028 0.000 1.158 87 K CA -0.558 55.738 56.287 0.015 0.000 1.068 87 K CB 1.173 33.682 32.500 0.016 0.000 1.324 87 K HN -0.500 7.758 8.250 0.014 0.000 0.552 88 K N 3.710 124.125 120.400 0.025 0.000 2.211 88 K HA -0.418 3.926 4.320 0.040 0.000 0.204 88 K C 1.551 178.172 176.600 0.035 0.000 1.047 88 K CA 3.699 60.005 56.287 0.032 0.000 0.935 88 K CB -0.125 32.389 32.500 0.025 0.000 0.728 88 K HN 0.557 8.817 8.250 0.018 0.000 0.452 89 E N -1.417 118.800 120.200 0.029 0.000 2.038 89 E HA -0.400 3.967 4.350 0.029 0.000 0.195 89 E C 2.084 178.706 176.600 0.038 0.000 1.000 89 E CA 3.637 60.055 56.400 0.029 0.000 0.803 89 E CB -0.347 29.366 29.700 0.022 0.000 0.750 89 E HN 0.361 8.708 8.360 0.024 0.027 0.448 90 E N -1.921 118.303 120.200 0.040 0.000 2.153 90 E HA -0.306 4.273 4.350 0.045 -0.202 0.194 90 E C 2.645 179.285 176.600 0.066 0.000 0.988 90 E CA 2.675 59.105 56.400 0.049 0.000 0.811 90 E CB -0.244 29.485 29.700 0.048 0.000 0.746 90 E HN -0.605 7.775 8.360 0.035 0.000 0.466 91 R N -1.921 118.620 120.500 0.068 0.000 2.081 91 R HA -0.385 4.012 4.340 0.094 0.000 0.235 91 R C 2.245 178.595 176.300 0.082 0.000 1.131 91 R CA 2.050 58.199 56.100 0.081 0.000 0.960 91 R CB -0.859 29.485 30.300 0.073 0.000 0.856 91 R HN -0.613 7.579 8.270 0.059 0.113 0.436 92 A N -0.618 122.242 122.820 0.067 0.000 1.908 92 A HA -0.286 4.077 4.320 0.071 0.000 0.218 92 A C 2.102 179.727 177.584 0.069 0.000 1.181 92 A CA 3.156 55.231 52.037 0.064 0.000 0.627 92 A CB -0.918 18.111 19.000 0.048 0.000 0.818 92 A HN -0.011 8.173 8.150 0.057 0.000 0.445 93 D N -2.568 117.872 120.400 0.066 0.000 2.219 93 D HA -0.203 4.472 4.640 0.060 0.000 0.205 93 D C 2.139 178.500 176.300 0.102 0.000 0.970 93 D CA 2.938 56.980 54.000 0.069 0.000 0.851 93 D CB -0.512 40.321 40.800 0.056 0.000 0.943 93 D HN -0.526 7.803 8.370 0.060 0.077 0.488 94 L N -0.042 121.253 121.223 0.120 0.000 1.988 94 L HA -0.337 4.130 4.340 0.213 0.000 0.207 94 L C 1.906 178.872 176.870 0.160 0.000 1.071 94 L CA 2.919 57.864 54.840 0.175 0.000 0.744 94 L CB -0.028 42.138 42.059 0.178 0.000 0.893 94 L HN -0.652 7.482 8.230 0.105 0.160 0.433 95 I N -2.749 117.910 120.570 0.147 0.000 2.315 95 I HA -0.554 3.775 4.170 0.266 0.000 0.251 95 I C 2.219 178.347 176.117 0.018 0.000 1.125 95 I CA 1.400 62.796 61.300 0.160 0.000 1.392 95 I CB -2.461 35.653 38.000 0.190 0.000 1.065 95 I HN -0.430 7.864 8.210 0.140 0.000 0.424 96 A N -0.501 122.341 122.820 0.038 0.000 1.883 96 A HA -0.322 3.977 4.320 -0.036 0.000 0.217 96 A C 1.865 179.436 177.584 -0.021 0.000 1.186 96 A CA 3.150 55.187 52.037 0.001 0.000 0.624 96 A CB -1.065 17.959 19.000 0.040 0.000 0.822 96 A HN -0.398 7.683 8.150 0.074 0.113 0.444 97 Y N -0.117 120.130 120.300 -0.089 0.000 2.114 97 Y HA -0.337 4.147 4.550 -0.109 0.000 0.284 97 Y C 1.705 177.467 175.900 -0.230 0.000 1.143 97 Y CA 2.510 60.535 58.100 -0.124 0.000 1.135 97 Y CB 0.012 38.428 38.460 -0.074 0.000 0.980 97 Y HN -0.779 7.607 8.280 0.177 0.000 0.499 98 L N -3.045 117.861 121.223 -0.528 0.000 2.353 98 L HA -0.319 3.416 4.340 -1.009 0.000 0.220 98 L C 2.295 178.616 176.870 -0.914 0.000 1.133 98 L CA 2.123 56.501 54.840 -0.770 0.000 0.798 98 L CB -1.540 40.286 42.059 -0.389 0.000 0.922 98 L HN -0.254 7.868 8.230 -0.181 0.000 0.445 99 K N -2.381 117.594 120.400 -0.707 0.000 2.243 99 K HA -0.218 3.534 4.320 -0.947 0.000 0.201 99 K C 1.515 177.856 176.600 -0.431 0.000 1.051 99 K CA 2.527 58.426 56.287 -0.647 0.000 0.970 99 K CB -0.120 32.157 32.500 -0.371 0.000 0.755 99 K HN -0.152 7.644 8.250 -0.475 0.169 0.465 100 K N -1.725 118.449 120.400 -0.376 0.000 2.116 100 K HA -0.146 4.059 4.320 -0.193 0.000 0.203 100 K C 1.167 177.585 176.600 -0.304 0.000 1.052 100 K CA 1.899 58.031 56.287 -0.259 0.000 0.952 100 K CB -0.052 32.353 32.500 -0.159 0.000 0.729 100 K HN -0.600 7.265 8.250 -0.404 0.143 0.446 101 A N -3.293 119.245 122.820 -0.470 0.000 1.887 101 A HA -0.006 4.139 4.320 -0.291 0.000 0.210 101 A C 1.452 178.808 177.584 -0.380 0.000 1.221 101 A CA 2.075 53.853 52.037 -0.432 0.000 0.635 101 A CB 0.781 19.404 19.000 -0.628 0.000 0.881 101 A HN -0.564 7.204 8.150 -0.637 0.000 0.456 102 T N -5.096 109.174 114.554 -0.473 0.000 3.235 102 T HA -0.089 4.149 4.350 -0.186 0.000 0.251 102 T C -0.344 174.165 174.700 -0.318 0.000 1.060 102 T CA 0.397 62.308 62.100 -0.316 0.000 0.949 102 T CB 0.228 68.953 68.868 -0.239 0.000 1.020 102 T HN -0.202 7.572 8.240 -0.623 0.093 0.564 103 N N -1.479 117.008 118.700 -0.355 0.000 2.330 103 N HA 0.140 4.787 4.740 -0.156 0.000 0.249 103 N C -1.840 173.557 175.510 -0.188 0.000 1.413 103 N CA 0.208 53.097 53.050 -0.268 0.000 0.817 103 N CB 0.888 39.121 38.487 -0.424 0.000 1.362 103 N HN -0.509 7.566 8.380 -0.365 0.087 0.499 104 E N 0.000 120.104 120.200 -0.161 0.000 2.725 104 E HA 0.000 4.298 4.350 -0.087 0.000 0.291 104 E CA 0.000 56.333 56.400 -0.112 0.000 0.976 104 E CB 0.000 29.625 29.700 -0.125 0.000 0.812 104 E HN 0.000 8.257 8.360 -0.171 0.000 0.440