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 1j2m_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPGGSPGGLQ KRHARVTVKY DRRELQRRLD VEKWIDGRLE ELYRGREADM DATA SEQUENCE PDEVNIDELL ELESEEERSR KIQGLLKSCT NPTENFVQEL LVKLRGLHK 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 P HA 0.103 4.523 4.420 0.001 0.000 0.218 2 P C 0.021 177.323 177.300 0.002 0.000 1.152 2 P CA 0.562 63.663 63.100 0.001 0.000 0.826 2 P CB 0.934 32.635 31.700 0.001 0.000 0.790 3 G N -1.414 107.387 108.800 0.002 0.000 4.917 3 G HA2 0.192 4.153 3.960 0.003 0.000 0.244 3 G HA3 0.192 4.153 3.960 0.002 0.000 0.244 3 G C -0.227 174.674 174.900 0.002 0.000 1.072 3 G CA -0.286 44.815 45.100 0.002 0.000 0.850 3 G HN -0.304 7.987 8.290 0.002 0.000 0.559 4 G N -1.577 107.224 108.800 0.002 0.000 2.743 4 G HA2 0.306 4.267 3.960 0.002 0.000 0.206 4 G HA3 0.306 4.268 3.960 0.002 0.000 0.206 4 G C -0.025 174.877 174.900 0.003 0.000 1.115 4 G CA -0.746 44.355 45.100 0.002 0.000 0.782 4 G HN -0.104 8.187 8.290 0.002 0.000 0.524 5 S N 0.788 116.490 115.700 0.004 0.000 2.335 5 S HA 0.098 4.570 4.470 0.005 0.000 0.217 5 S C -0.906 173.698 174.600 0.006 0.000 1.032 5 S CA 0.691 58.894 58.200 0.005 0.000 0.985 5 S CB -0.441 62.763 63.200 0.006 0.000 0.896 5 S HN 0.156 8.468 8.310 0.004 0.000 0.445 6 P HA 0.049 4.475 4.420 0.011 0.000 0.274 6 P C -1.604 175.698 177.300 0.004 0.000 1.246 6 P CA -0.314 62.791 63.100 0.008 0.000 0.795 6 P CB 0.941 32.647 31.700 0.010 0.000 1.006 7 G N -0.794 108.008 108.800 0.002 0.000 3.259 7 G HA2 0.146 4.105 3.960 -0.002 0.000 0.193 7 G HA3 0.146 4.102 3.960 -0.007 0.000 0.193 7 G C 0.694 175.592 174.900 -0.003 0.000 1.457 7 G CA 0.152 45.251 45.100 -0.003 0.000 0.771 7 G HN -0.189 8.104 8.290 0.005 0.000 0.765 8 G N 1.340 110.135 108.800 -0.010 0.000 2.705 8 G HA2 -0.187 3.769 3.960 -0.006 0.000 0.214 8 G HA3 -0.187 3.763 3.960 -0.017 0.000 0.214 8 G C 0.141 175.040 174.900 -0.002 0.000 1.321 8 G CA 0.169 45.263 45.100 -0.010 0.000 0.826 8 G HN -0.141 8.140 8.290 -0.015 0.000 0.595 9 L N 0.595 121.814 121.223 -0.005 0.000 2.380 9 L HA 0.006 4.362 4.340 0.026 0.000 0.273 9 L C 0.657 177.554 176.870 0.045 0.000 1.138 9 L CA -0.045 54.809 54.840 0.023 0.000 0.832 9 L CB 1.047 43.117 42.059 0.018 0.000 1.124 9 L HN -0.356 7.860 8.230 -0.024 0.000 0.454 10 Q N 4.046 123.878 119.800 0.053 0.000 3.179 10 Q HA -0.074 4.288 4.340 0.037 0.000 0.328 10 Q C -0.426 175.618 176.000 0.074 0.000 1.336 10 Q CA -0.207 55.625 55.803 0.048 0.000 0.939 10 Q CB -1.477 27.279 28.738 0.029 0.000 1.658 10 Q HN 0.553 8.853 8.270 0.049 0.000 0.486 11 K N -3.703 116.778 120.400 0.135 0.000 3.020 11 K HA -0.399 4.147 4.320 0.376 0.000 0.266 11 K C -1.217 175.424 176.600 0.067 0.000 1.067 11 K CA 1.325 57.723 56.287 0.186 0.000 0.780 11 K CB -0.459 32.090 32.500 0.082 0.000 1.220 11 K HN -0.227 8.018 8.250 0.128 0.082 0.483 12 R N -3.443 117.126 120.500 0.115 0.000 3.220 12 R HA 0.155 4.443 4.340 -0.086 0.000 0.324 12 R C -0.994 175.330 176.300 0.040 0.000 1.283 12 R CA -0.715 55.386 56.100 0.001 0.000 1.387 12 R CB -0.501 29.812 30.300 0.022 0.000 1.413 12 R HN -0.335 8.005 8.270 0.186 0.041 0.610 13 H N -1.731 117.357 119.070 0.029 0.000 3.117 13 H HA 0.226 4.802 4.556 0.034 0.000 0.288 13 H C -1.233 174.150 175.328 0.092 0.000 1.604 13 H CA -1.643 54.431 56.048 0.043 0.000 1.488 13 H CB 0.378 30.155 29.762 0.025 0.000 1.813 13 H HN -0.653 7.162 8.280 -0.692 0.050 0.817 14 A N -0.841 122.130 122.820 0.251 0.000 1.827 14 A HA -0.201 4.277 4.320 0.263 0.000 0.215 14 A C 0.058 177.799 177.584 0.262 0.000 1.212 14 A CA 2.412 54.627 52.037 0.297 0.000 0.624 14 A CB 0.431 19.689 19.000 0.429 0.000 0.853 14 A HN 0.414 8.754 8.150 0.317 0.000 0.450 15 R N -6.155 114.545 120.500 0.333 0.000 2.755 15 R HA 0.332 4.971 4.340 0.131 -0.220 0.099 15 R C -0.128 176.321 176.300 0.248 0.000 0.950 15 R CA -0.429 55.808 56.100 0.228 0.000 0.769 15 R CB 0.932 31.403 30.300 0.285 0.000 0.657 15 R HN -0.813 7.711 8.270 0.422 0.000 0.357 16 V N -4.580 115.433 119.914 0.165 0.000 3.252 16 V HA 0.403 4.743 4.120 0.187 -0.108 0.350 16 V C 0.225 176.311 176.094 -0.012 0.000 1.329 16 V CA 0.314 62.681 62.300 0.111 0.000 1.258 16 V CB -0.587 31.267 31.823 0.051 0.000 1.208 16 V HN 0.014 8.267 8.190 0.103 0.000 0.462 17 T N 1.829 116.429 114.554 0.077 0.000 2.668 17 T HA -0.258 4.078 4.350 -0.024 0.000 0.258 17 T C 0.232 174.740 174.700 -0.320 0.000 1.051 17 T CA 2.740 64.826 62.100 -0.022 0.000 1.155 17 T CB 0.171 69.183 68.868 0.240 0.000 0.864 17 T HN -0.139 8.161 8.240 0.267 0.101 0.413 18 V N -3.068 116.575 119.914 -0.452 0.000 3.883 18 V HA -0.403 3.269 4.120 -0.748 0.000 0.217 18 V C -1.600 174.310 176.094 -0.306 0.000 0.472 18 V CA 0.515 62.486 62.300 -0.548 0.000 0.955 18 V CB -0.855 30.681 31.823 -0.479 0.000 1.038 18 V HN 0.120 8.024 8.190 -0.477 0.000 1.215 19 K N -4.685 115.603 120.400 -0.185 0.000 4.868 19 K HA -0.333 3.991 4.320 0.007 0.000 0.314 19 K C -0.731 175.865 176.600 -0.008 0.000 0.932 19 K CA 0.516 56.769 56.287 -0.057 0.000 0.998 19 K CB -0.572 31.890 32.500 -0.064 0.000 1.704 19 K HN -0.188 7.929 8.250 -0.158 0.038 0.426 20 Y N 0.152 120.474 120.300 0.036 0.000 2.781 20 Y HA -0.360 4.210 4.550 0.032 0.000 0.365 20 Y C -0.305 175.610 175.900 0.026 0.000 1.291 20 Y CA -0.677 57.449 58.100 0.043 0.000 1.772 20 Y CB -1.114 37.396 38.460 0.083 0.000 1.361 20 Y HN 0.053 8.433 8.280 0.167 0.000 0.484 21 D N 4.382 124.886 120.400 0.174 0.000 2.356 21 D HA -0.177 4.508 4.640 0.075 0.000 0.272 21 D C -0.115 176.232 176.300 0.078 0.000 1.337 21 D CA 1.384 55.440 54.000 0.093 0.000 0.970 21 D CB 0.072 40.903 40.800 0.052 0.000 1.092 21 D HN -0.024 8.428 8.370 0.137 0.000 0.516 22 R N 3.144 123.680 120.500 0.059 0.000 2.840 22 R HA 0.291 4.624 4.340 -0.012 0.000 0.173 22 R C -0.623 175.682 176.300 0.008 0.000 0.791 22 R CA -0.382 55.725 56.100 0.012 0.000 1.069 22 R CB 2.234 32.534 30.300 -0.000 0.000 1.537 22 R HN -0.033 8.278 8.270 0.069 0.000 0.609 23 R N -2.163 118.351 120.500 0.023 0.000 2.629 23 R HA 0.106 4.452 4.340 0.010 0.000 0.266 23 R C -1.837 174.477 176.300 0.024 0.000 1.051 23 R CA -0.455 55.655 56.100 0.017 0.000 0.895 23 R CB 2.309 32.616 30.300 0.012 0.000 1.246 23 R HN -0.133 8.161 8.270 0.040 0.000 0.459 24 E N 5.240 125.450 120.200 0.017 0.000 2.723 24 E HA 0.132 4.495 4.350 0.022 0.000 0.219 24 E C -0.476 176.133 176.600 0.015 0.000 1.060 24 E CA -0.347 56.064 56.400 0.017 0.000 1.291 24 E CB 0.423 30.130 29.700 0.012 0.000 1.265 24 E HN 0.176 8.543 8.360 0.012 0.000 0.438 25 L N -0.206 121.028 121.223 0.018 0.000 2.327 25 L HA 0.046 4.394 4.340 0.013 0.000 0.192 25 L C 0.313 177.195 176.870 0.020 0.000 1.158 25 L CA 2.287 57.137 54.840 0.016 0.000 0.813 25 L CB 0.782 42.850 42.059 0.015 0.000 1.021 25 L HN -0.203 7.970 8.230 0.021 0.070 0.481 26 Q N -2.919 116.897 119.800 0.027 0.000 2.023 26 Q HA 0.160 4.517 4.340 0.029 0.000 0.211 26 Q C 0.429 176.459 176.000 0.050 0.000 0.787 26 Q CA 0.231 56.053 55.803 0.033 0.000 1.035 26 Q CB 0.187 28.943 28.738 0.030 0.000 1.221 26 Q HN -0.078 8.209 8.270 0.029 0.000 0.443 27 R N -0.911 119.623 120.500 0.055 0.000 2.189 27 R HA -0.033 4.366 4.340 0.099 0.000 0.203 27 R C 1.403 177.761 176.300 0.097 0.000 1.012 27 R CA 1.983 58.134 56.100 0.086 0.000 1.015 27 R CB -0.335 30.013 30.300 0.080 0.000 0.938 27 R HN 0.206 8.504 8.270 0.046 0.000 0.472 28 R N 0.600 121.135 120.500 0.060 0.000 2.090 28 R HA -0.140 4.227 4.340 0.045 0.000 0.228 28 R C 1.935 178.238 176.300 0.004 0.000 1.110 28 R CA 2.070 58.191 56.100 0.034 0.000 0.973 28 R CB -0.994 29.316 30.300 0.018 0.000 0.869 28 R HN 0.207 8.506 8.270 0.048 0.000 0.440 29 L N -1.761 119.471 121.223 0.014 0.000 2.042 29 L HA -0.287 4.040 4.340 -0.021 0.000 0.210 29 L C 1.350 178.219 176.870 -0.002 0.000 1.076 29 L CA 3.407 58.247 54.840 -0.001 0.000 0.749 29 L CB -0.605 41.464 42.059 0.016 0.000 0.893 29 L HN -0.148 8.097 8.230 0.026 0.000 0.432 30 D N -1.591 118.846 120.400 0.062 0.000 2.117 30 D HA -0.268 4.455 4.640 0.139 0.000 0.197 30 D C 2.203 178.508 176.300 0.009 0.000 0.987 30 D CA 3.139 57.229 54.000 0.149 0.000 0.829 30 D CB -0.196 40.758 40.800 0.256 0.000 0.961 30 D HN -0.566 7.851 8.370 0.078 0.000 0.460 31 V N -0.099 119.803 119.914 -0.021 0.000 2.219 31 V HA -0.577 3.205 4.120 -0.564 0.000 0.248 31 V C 1.980 177.516 176.094 -0.930 0.000 1.053 31 V CA 4.518 66.528 62.300 -0.483 0.000 1.009 31 V CB -0.484 31.262 31.823 -0.128 0.000 0.636 31 V HN -0.624 7.541 8.190 0.087 0.077 0.445 32 E N -1.633 118.300 120.200 -0.445 0.000 2.171 32 E HA -0.404 3.739 4.350 -0.346 0.000 0.197 32 E C 2.583 178.983 176.600 -0.333 0.000 0.997 32 E CA 3.161 59.356 56.400 -0.342 0.000 0.810 32 E CB -0.384 29.212 29.700 -0.173 0.000 0.738 32 E HN -0.570 7.628 8.360 -0.269 0.000 0.467 33 K N -0.234 119.988 120.400 -0.297 0.000 1.965 33 K HA -0.236 4.045 4.320 -0.065 0.000 0.214 33 K C 2.333 178.890 176.600 -0.072 0.000 1.046 33 K CA 2.759 58.973 56.287 -0.121 0.000 0.944 33 K CB -0.198 32.304 32.500 0.003 0.000 0.726 33 K HN -0.668 7.296 8.250 -0.283 0.117 0.441 34 W N -3.854 117.506 121.300 0.100 0.000 2.518 34 W HA -0.049 4.711 4.660 0.167 0.000 0.273 34 W C 2.049 178.735 176.519 0.278 0.000 1.247 34 W CA 0.914 58.365 57.345 0.177 0.000 1.288 34 W CB -0.397 29.161 29.460 0.163 0.000 1.107 34 W HN -0.500 7.492 8.180 -0.313 0.000 0.586 35 I N 2.642 122.859 120.570 -0.589 0.000 2.202 35 I HA -0.543 3.817 4.170 0.315 0.000 0.242 35 I C 1.131 177.259 176.117 0.017 0.000 1.091 35 I CA 3.733 64.828 61.300 -0.342 0.000 1.368 35 I CB 0.041 37.416 38.000 -1.042 0.000 1.058 35 I HN 0.203 7.482 8.210 -1.510 0.025 0.410 36 D N -1.191 119.157 120.400 -0.087 0.000 2.137 36 D HA -0.129 4.515 4.640 0.006 0.000 0.202 36 D C 2.382 178.700 176.300 0.030 0.000 0.970 36 D CA 3.264 57.255 54.000 -0.015 0.000 0.837 36 D CB 0.038 40.805 40.800 -0.055 0.000 0.981 36 D HN -0.571 7.671 8.370 -0.213 0.000 0.475 37 G N -0.074 108.755 108.800 0.049 0.000 2.480 37 G HA2 -0.391 3.585 3.960 0.027 0.000 0.216 37 G HA3 -0.391 3.617 3.960 0.081 0.000 0.216 37 G C 1.396 176.320 174.900 0.041 0.000 1.200 37 G CA 2.181 47.314 45.100 0.056 0.000 0.782 37 G HN -0.423 7.889 8.290 0.036 0.000 0.554 38 R N 1.459 122.009 120.500 0.084 0.000 2.080 38 R HA -0.301 3.945 4.340 -0.155 0.000 0.236 38 R C 2.475 178.705 176.300 -0.116 0.000 1.137 38 R CA 2.787 58.821 56.100 -0.110 0.000 0.943 38 R CB -0.379 29.713 30.300 -0.346 0.000 0.846 38 R HN -0.673 7.729 8.270 0.220 0.000 0.431 39 L N -0.744 120.487 121.223 0.014 0.000 2.079 39 L HA -0.296 4.060 4.340 0.027 0.000 0.210 39 L C 2.114 178.983 176.870 -0.003 0.000 1.081 39 L CA 3.375 58.235 54.840 0.034 0.000 0.752 39 L CB -0.190 41.931 42.059 0.103 0.000 0.896 39 L HN -0.536 7.767 8.230 0.122 0.000 0.433 40 E N -2.833 117.364 120.200 -0.005 0.000 2.118 40 E HA -0.437 3.912 4.350 -0.002 0.000 0.195 40 E C 1.216 177.790 176.600 -0.043 0.000 0.992 40 E CA 2.954 59.346 56.400 -0.014 0.000 0.804 40 E CB 0.139 29.834 29.700 -0.008 0.000 0.741 40 E HN -0.063 8.104 8.360 0.008 0.198 0.458 41 E N -3.077 117.078 120.200 -0.076 0.000 2.460 41 E HA -0.100 4.199 4.350 -0.086 0.000 0.200 41 E C 1.148 177.633 176.600 -0.192 0.000 1.011 41 E CA 0.768 57.102 56.400 -0.109 0.000 0.912 41 E CB 0.611 30.251 29.700 -0.100 0.000 0.953 41 E HN -0.663 7.539 8.360 -0.076 0.113 0.494 42 L N -0.944 120.132 121.223 -0.245 0.000 2.121 42 L HA -0.077 3.945 4.340 -0.531 0.000 0.200 42 L C 0.289 176.782 176.870 -0.627 0.000 1.132 42 L CA 2.062 56.613 54.840 -0.482 0.000 0.782 42 L CB 1.296 43.102 42.059 -0.420 0.000 0.940 42 L HN -0.030 7.890 8.230 -0.180 0.201 0.458 43 Y N -4.286 115.991 120.300 -0.038 0.000 2.748 43 Y HA 0.142 4.678 4.550 -0.023 0.000 0.359 43 Y C 0.589 176.480 175.900 -0.014 0.000 1.030 43 Y CA -1.728 56.358 58.100 -0.022 0.000 1.169 43 Y CB -0.642 37.807 38.460 -0.018 0.000 1.127 43 Y HN -0.196 8.054 8.280 -0.049 0.000 0.644 44 R N 2.090 122.644 120.500 0.090 0.000 2.211 44 R HA -0.243 4.125 4.340 0.047 0.000 0.240 44 R C 0.338 176.677 176.300 0.066 0.000 1.144 44 R CA 2.020 58.154 56.100 0.057 0.000 0.992 44 R CB 0.288 30.603 30.300 0.026 0.000 0.869 44 R HN 0.147 8.441 8.270 0.041 0.000 0.462 45 G N -4.340 104.512 108.800 0.087 0.000 5.338 45 G HA2 0.112 4.098 3.960 0.044 0.000 0.198 45 G HA3 0.112 4.096 3.960 0.040 0.000 0.198 45 G C -0.898 174.032 174.900 0.051 0.000 0.708 45 G CA 0.083 45.216 45.100 0.055 0.000 0.626 45 G HN -0.169 8.154 8.290 0.126 0.043 0.419 46 R N -0.485 120.053 120.500 0.064 0.000 2.469 46 R HA 0.157 4.486 4.340 -0.019 0.000 0.250 46 R C -0.154 176.058 176.300 -0.147 0.000 0.909 46 R CA -1.608 54.475 56.100 -0.028 0.000 1.050 46 R CB 0.957 31.276 30.300 0.032 0.000 1.256 46 R HN -0.510 7.828 8.270 0.113 0.000 0.550 47 E N -2.494 117.641 120.200 -0.108 0.000 2.360 47 E HA -0.365 3.931 4.350 -0.088 0.000 0.238 47 E C -0.876 175.579 176.600 -0.243 0.000 1.186 47 E CA 0.932 57.253 56.400 -0.131 0.000 0.719 47 E CB -1.303 28.342 29.700 -0.091 0.000 1.236 47 E HN 0.251 8.595 8.360 -0.027 0.000 0.386 48 A N -3.775 118.774 122.820 -0.452 0.000 2.138 48 A HA 0.043 4.151 4.320 -0.354 0.000 0.203 48 A C 0.068 177.452 177.584 -0.334 0.000 1.286 48 A CA 0.348 52.041 52.037 -0.573 0.000 0.929 48 A CB 0.989 19.269 19.000 -1.201 0.000 0.975 48 A HN -0.052 7.793 8.150 -0.497 0.006 0.480 49 D N -1.306 119.023 120.400 -0.119 0.000 2.265 49 D HA -0.210 4.630 4.640 0.333 0.000 0.208 49 D C -0.239 176.107 176.300 0.077 0.000 0.977 49 D CA 2.655 56.786 54.000 0.217 0.000 0.871 49 D CB 0.259 41.272 40.800 0.355 0.000 0.925 49 D HN 0.216 8.488 8.370 -0.163 0.000 0.485 50 M N -4.207 115.353 119.600 -0.066 0.000 2.108 50 M HA 0.372 4.809 4.480 -0.207 -0.082 0.347 50 M C -2.103 174.127 176.300 -0.117 0.000 1.326 50 M CA -1.821 53.363 55.300 -0.193 0.000 1.126 50 M CB -0.495 31.889 32.600 -0.360 0.000 1.606 50 M HN -0.571 7.618 8.290 -0.099 0.042 0.462 51 P HA -0.008 4.403 4.420 -0.016 0.000 0.203 51 P C -0.495 176.799 177.300 -0.009 0.000 1.211 51 P CA 1.417 64.511 63.100 -0.009 0.000 0.913 51 P CB 0.839 32.558 31.700 0.032 0.000 0.745 52 D N -5.305 115.113 120.400 0.029 0.000 1.521 52 D HA -0.002 4.662 4.640 0.040 0.000 0.712 52 D C -1.081 175.267 176.300 0.080 0.000 0.743 52 D CA 0.087 54.114 54.000 0.045 0.000 1.202 52 D CB 0.074 40.889 40.800 0.025 0.000 1.434 52 D HN 0.195 8.596 8.370 0.052 0.000 0.482 53 E N -1.270 118.971 120.200 0.069 0.000 4.510 53 E HA 0.137 4.514 4.350 0.046 0.000 0.137 53 E C -2.486 174.136 176.600 0.037 0.000 1.210 53 E CA -0.305 56.124 56.400 0.048 0.000 0.746 53 E CB 2.296 32.016 29.700 0.032 0.000 2.029 53 E HN -0.482 7.914 8.360 0.059 0.000 0.467 54 V N -2.206 117.727 119.914 0.032 0.000 3.300 54 V HA 0.072 4.220 4.120 0.046 0.000 0.289 54 V C -2.001 174.132 176.094 0.065 0.000 1.533 54 V CA -1.177 61.151 62.300 0.046 0.000 1.059 54 V CB 2.865 34.701 31.823 0.021 0.000 1.161 54 V HN -0.159 8.051 8.190 0.035 0.000 0.462 55 N N 3.066 121.807 118.700 0.069 0.000 2.288 55 N HA -0.027 4.736 4.740 0.037 0.000 0.237 55 N C -0.656 174.893 175.510 0.065 0.000 1.311 55 N CA 0.686 53.764 53.050 0.048 0.000 0.909 55 N CB 0.940 39.439 38.487 0.020 0.000 1.167 55 N HN 0.259 8.681 8.380 0.071 0.000 0.476 56 I N -6.312 114.283 120.570 0.041 0.000 4.244 56 I HA 0.290 4.512 4.170 0.087 0.000 0.318 56 I C 0.653 176.784 176.117 0.024 0.000 1.282 56 I CA 0.739 62.070 61.300 0.053 0.000 1.276 56 I CB 1.334 39.363 38.000 0.047 0.000 1.183 56 I HN -0.152 8.073 8.210 0.026 0.000 0.431 57 D N 2.635 123.034 120.400 -0.002 0.000 2.271 57 D HA -0.342 4.295 4.640 -0.005 0.000 0.207 57 D C 1.802 178.065 176.300 -0.062 0.000 0.983 57 D CA 4.116 58.103 54.000 -0.021 0.000 0.878 57 D CB -0.626 40.158 40.800 -0.027 0.000 0.920 57 D HN -0.001 8.577 8.370 0.001 -0.208 0.479 58 E N -3.077 117.045 120.200 -0.129 0.000 2.267 58 E HA -0.304 3.917 4.350 -0.314 -0.059 0.197 58 E C 0.918 177.334 176.600 -0.306 0.000 0.998 58 E CA 1.926 58.112 56.400 -0.357 0.000 0.830 58 E CB 0.042 29.413 29.700 -0.548 0.000 0.751 58 E HN -0.321 7.943 8.360 -0.093 0.041 0.491 59 L N -3.089 118.174 121.223 0.066 0.000 2.577 59 L HA 0.113 4.799 4.340 0.577 0.000 0.225 59 L C 1.065 178.010 176.870 0.125 0.000 1.053 59 L CA 0.752 55.805 54.840 0.355 0.000 0.866 59 L CB 1.713 43.996 42.059 0.372 0.000 1.132 59 L HN -0.167 7.922 8.230 0.030 0.159 0.486 60 L N -1.368 119.896 121.223 0.068 0.000 2.261 60 L HA -0.249 4.114 4.340 0.039 0.000 0.216 60 L C -0.016 176.869 176.870 0.025 0.000 1.114 60 L CA 1.537 56.400 54.840 0.038 0.000 0.777 60 L CB 0.688 42.761 42.059 0.024 0.000 0.910 60 L HN -0.268 7.997 8.230 0.059 0.000 0.440 61 E N -6.754 113.458 120.200 0.019 0.000 2.539 61 E HA -0.493 4.196 4.350 -0.001 -0.340 0.253 61 E C -1.109 175.492 176.600 0.002 0.000 1.145 61 E CA 0.430 56.834 56.400 0.008 0.000 0.738 61 E CB -1.942 27.769 29.700 0.017 0.000 1.308 61 E HN -0.681 7.748 8.360 0.019 -0.057 0.409 62 L N -2.003 119.219 121.223 -0.001 0.000 2.461 62 L HA -0.190 4.150 4.340 0.001 0.000 0.259 62 L C 1.548 178.415 176.870 -0.005 0.000 1.248 62 L CA 1.221 56.060 54.840 -0.002 0.000 0.823 62 L CB 0.843 42.900 42.059 -0.002 0.000 1.111 62 L HN -0.386 7.824 8.230 -0.002 0.019 0.516 63 E N -0.966 119.231 120.200 -0.004 0.000 2.209 63 E HA -0.283 4.064 4.350 -0.006 0.000 0.196 63 E C 0.103 176.698 176.600 -0.009 0.000 0.993 63 E CA 2.462 58.858 56.400 -0.006 0.000 0.819 63 E CB 0.082 29.780 29.700 -0.004 0.000 0.745 63 E HN 0.424 8.782 8.360 -0.003 0.000 0.477 64 S N -1.730 113.964 115.700 -0.010 0.000 2.256 64 S HA 0.188 4.650 4.470 -0.014 0.000 0.210 64 S C -0.634 173.955 174.600 -0.018 0.000 1.329 64 S CA -0.570 57.622 58.200 -0.013 0.000 1.267 64 S CB 0.305 63.499 63.200 -0.010 0.000 1.086 64 S HN 0.004 8.278 8.310 -0.008 0.031 0.468 65 E N 3.702 123.888 120.200 -0.023 0.000 2.267 65 E HA -0.425 3.905 4.350 -0.033 0.000 0.197 65 E C 0.895 177.469 176.600 -0.043 0.000 0.998 65 E CA 2.898 59.277 56.400 -0.035 0.000 0.830 65 E CB 0.067 29.743 29.700 -0.040 0.000 0.751 65 E HN -0.309 8.039 8.360 -0.020 0.000 0.491 66 E N -0.463 119.716 120.200 -0.035 0.000 2.267 66 E HA -0.350 3.972 4.350 -0.046 0.000 0.197 66 E C 1.530 178.110 176.600 -0.033 0.000 0.998 66 E CA 2.349 58.727 56.400 -0.037 0.000 0.830 66 E CB -0.482 29.202 29.700 -0.028 0.000 0.751 66 E HN 0.346 8.646 8.360 -0.029 0.043 0.491 67 E N -2.072 118.112 120.200 -0.027 0.000 2.333 67 E HA -0.315 4.024 4.350 -0.017 0.000 0.198 67 E C 1.824 178.409 176.600 -0.024 0.000 1.007 67 E CA 2.249 58.637 56.400 -0.020 0.000 0.845 67 E CB -0.699 28.992 29.700 -0.014 0.000 0.766 67 E HN -0.205 7.984 8.360 -0.025 0.156 0.507 68 R N -1.210 119.268 120.500 -0.037 0.000 2.091 68 R HA -0.305 4.236 4.340 -0.030 -0.219 0.238 68 R C 1.992 178.269 176.300 -0.039 0.000 1.136 68 R CA 3.140 59.214 56.100 -0.043 0.000 0.959 68 R CB -0.756 29.497 30.300 -0.077 0.000 0.856 68 R HN 0.185 8.268 8.270 -0.043 0.162 0.437 69 S N 0.182 115.855 115.700 -0.045 0.000 2.371 69 S HA -0.167 4.275 4.470 -0.048 0.000 0.224 69 S C 1.683 176.271 174.600 -0.020 0.000 1.029 69 S CA 3.190 61.366 58.200 -0.041 0.000 0.978 69 S CB -0.200 62.971 63.200 -0.048 0.000 0.833 69 S HN -0.617 7.656 8.310 -0.049 0.007 0.466 70 R N 1.387 121.878 120.500 -0.016 0.000 2.096 70 R HA -0.270 4.068 4.340 -0.003 0.000 0.235 70 R C 1.917 178.218 176.300 0.001 0.000 1.127 70 R CA 2.717 58.814 56.100 -0.006 0.000 0.968 70 R CB -0.445 29.850 30.300 -0.007 0.000 0.861 70 R HN -0.771 7.487 8.270 -0.021 0.000 0.440 71 K N -1.431 118.968 120.400 -0.001 0.000 1.985 71 K HA -0.236 4.088 4.320 0.008 0.000 0.210 71 K C 2.380 178.987 176.600 0.013 0.000 1.047 71 K CA 3.188 59.479 56.287 0.006 0.000 0.932 71 K CB -0.139 32.363 32.500 0.004 0.000 0.716 71 K HN -0.171 8.066 8.250 -0.007 0.008 0.439 72 I N -4.075 116.502 120.570 0.011 0.000 2.361 72 I HA -0.508 3.679 4.170 0.029 0.000 0.251 72 I C 1.668 177.804 176.117 0.033 0.000 1.133 72 I CA 3.253 64.566 61.300 0.021 0.000 1.413 72 I CB -0.701 37.303 38.000 0.007 0.000 1.073 72 I HN -0.594 7.617 8.210 0.001 0.000 0.424 73 Q N 1.473 121.288 119.800 0.025 0.000 1.975 73 Q HA -0.472 3.900 4.340 0.052 0.000 0.205 73 Q C 2.494 178.518 176.000 0.040 0.000 0.990 73 Q CA 3.565 59.390 55.803 0.036 0.000 0.845 73 Q CB -0.153 28.597 28.738 0.021 0.000 0.913 73 Q HN 0.132 8.307 8.270 0.012 0.103 0.420 74 G N -1.589 107.228 108.800 0.029 0.000 2.408 74 G HA2 -0.286 3.691 3.960 0.029 0.000 0.217 74 G HA3 -0.286 3.687 3.960 0.022 0.000 0.217 74 G C 1.325 176.244 174.900 0.033 0.000 1.150 74 G CA 1.534 46.651 45.100 0.028 0.000 0.776 74 G HN -0.528 7.775 8.290 0.022 0.000 0.542 75 L N 0.229 121.472 121.223 0.033 0.000 2.187 75 L HA -0.251 4.106 4.340 0.028 0.000 0.213 75 L C 0.726 177.625 176.870 0.047 0.000 1.100 75 L CA 2.364 57.225 54.840 0.035 0.000 0.765 75 L CB 0.182 42.261 42.059 0.034 0.000 0.904 75 L HN -0.267 7.981 8.230 0.030 0.000 0.437 76 L N -5.684 115.578 121.223 0.064 0.000 2.609 76 L HA -0.090 4.302 4.340 0.087 0.000 0.230 76 L C 1.917 178.842 176.870 0.091 0.000 1.087 76 L CA 0.840 55.735 54.840 0.093 0.000 0.874 76 L CB 0.659 42.798 42.059 0.133 0.000 1.114 76 L HN -0.432 7.701 8.230 0.061 0.134 0.488 77 K N 1.358 121.800 120.400 0.069 0.000 2.218 77 K HA -0.335 4.152 4.320 0.061 -0.130 0.205 77 K C 1.526 178.162 176.600 0.059 0.000 1.046 77 K CA 3.156 59.478 56.287 0.059 0.000 0.933 77 K CB -0.428 32.096 32.500 0.041 0.000 0.728 77 K HN 0.237 8.317 8.250 0.060 0.206 0.454 78 S N -2.873 112.859 115.700 0.054 0.000 2.428 78 S HA -0.168 4.327 4.470 0.041 0.000 0.230 78 S C 0.704 175.344 174.600 0.067 0.000 1.014 78 S CA 2.507 60.735 58.200 0.047 0.000 0.957 78 S CB 0.357 63.575 63.200 0.029 0.000 0.784 78 S HN -0.287 8.020 8.310 0.050 0.033 0.499 79 C N -1.386 117.971 119.300 0.095 0.000 2.853 79 C HA 0.192 4.731 4.460 0.132 0.000 0.270 79 C C -0.756 174.436 174.990 0.338 0.000 2.026 79 C CA 0.522 59.633 59.018 0.156 0.000 1.864 79 C CB 2.240 30.013 27.740 0.055 0.000 1.431 79 C HN 0.205 8.321 8.230 0.092 0.170 0.769 80 T N 2.655 117.373 114.554 0.273 0.000 2.916 80 T HA -0.199 4.266 4.350 0.192 0.000 0.303 80 T C -1.465 173.277 174.700 0.069 0.000 1.025 80 T CA 2.337 64.550 62.100 0.188 0.000 1.142 80 T CB 0.411 69.400 68.868 0.201 0.000 0.947 80 T HN -0.276 8.090 8.240 0.209 0.000 0.544 81 N N 3.958 122.633 118.700 -0.042 0.000 2.344 81 N HA -0.114 4.618 4.740 -0.015 0.000 0.236 81 N C -1.018 174.484 175.510 -0.012 0.000 1.279 81 N CA -1.351 51.672 53.050 -0.045 0.000 0.882 81 N CB -0.720 37.700 38.487 -0.112 0.000 1.110 81 N HN 0.139 8.436 8.380 -0.137 0.000 0.436 82 P HA 0.002 4.443 4.420 0.035 0.000 0.275 82 P C -1.315 175.991 177.300 0.010 0.000 1.276 82 P CA 0.449 63.559 63.100 0.016 0.000 0.782 82 P CB -0.765 30.942 31.700 0.011 0.000 0.851 83 T N 0.463 115.037 114.554 0.034 0.000 3.186 83 T HA 0.240 4.600 4.350 0.017 0.000 0.320 83 T C 0.624 175.364 174.700 0.066 0.000 0.955 83 T CA -1.100 61.021 62.100 0.036 0.000 1.030 83 T CB 2.369 71.246 68.868 0.015 0.000 1.013 83 T HN -0.310 7.966 8.240 0.060 0.000 0.454 84 E N 6.224 126.447 120.200 0.037 0.000 2.209 84 E HA -0.439 3.923 4.350 0.019 0.000 0.196 84 E C 1.314 177.929 176.600 0.025 0.000 0.993 84 E CA 3.256 59.670 56.400 0.023 0.000 0.819 84 E CB -0.147 29.558 29.700 0.008 0.000 0.745 84 E HN 0.633 9.007 8.360 0.024 0.000 0.477 85 N N -0.096 118.632 118.700 0.047 0.000 2.058 85 N HA -0.260 4.489 4.740 0.016 0.000 0.191 85 N C 1.568 177.123 175.510 0.075 0.000 1.037 85 N CA 3.576 56.657 53.050 0.052 0.000 0.848 85 N CB -0.596 37.937 38.487 0.076 0.000 1.021 85 N HN 0.204 8.582 8.380 0.048 0.031 0.422 86 F N 1.145 121.048 119.950 -0.079 0.000 2.102 86 F HA -0.152 4.394 4.527 -0.167 -0.119 0.298 86 F C 2.328 178.004 175.800 -0.207 0.000 1.105 86 F CA 2.827 60.750 58.000 -0.128 0.000 1.239 86 F CB -0.090 38.890 39.000 -0.033 0.000 0.991 86 F HN -0.857 7.601 8.300 0.264 0.000 0.474 87 V N -1.151 118.753 119.914 -0.017 0.000 2.295 87 V HA -0.624 3.396 4.120 -0.167 0.000 0.246 87 V C 1.847 177.834 176.094 -0.179 0.000 1.049 87 V CA 5.284 67.514 62.300 -0.116 0.000 1.024 87 V CB -0.114 31.694 31.823 -0.026 0.000 0.648 87 V HN -0.546 7.712 8.190 0.113 0.000 0.447 88 Q N -0.817 118.905 119.800 -0.131 0.000 2.046 88 Q HA -0.396 3.868 4.340 -0.125 0.000 0.200 88 Q C 2.617 178.488 176.000 -0.214 0.000 0.975 88 Q CA 3.547 59.267 55.803 -0.137 0.000 0.836 88 Q CB -0.009 28.681 28.738 -0.079 0.000 0.896 88 Q HN 0.515 8.619 8.270 -0.077 0.120 0.428 89 E N -0.226 119.812 120.200 -0.269 0.000 2.171 89 E HA -0.376 3.829 4.350 -0.242 0.000 0.197 89 E C 2.639 178.863 176.600 -0.626 0.000 0.997 89 E CA 3.331 59.490 56.400 -0.402 0.000 0.810 89 E CB -0.263 29.159 29.700 -0.463 0.000 0.738 89 E HN 0.424 8.537 8.360 -0.206 0.124 0.467 90 L N -0.746 120.042 121.223 -0.726 0.000 1.993 90 L HA -0.203 3.664 4.340 -0.789 0.000 0.206 90 L C 2.045 178.743 176.870 -0.287 0.000 1.074 90 L CA 2.935 57.391 54.840 -0.641 0.000 0.746 90 L CB -0.504 41.178 42.059 -0.628 0.000 0.896 90 L HN -0.566 7.250 8.230 -0.650 0.025 0.435 91 L N -3.114 117.966 121.223 -0.239 0.000 2.191 91 L HA -0.338 3.883 4.340 -0.198 0.000 0.212 91 L C 2.084 178.862 176.870 -0.153 0.000 1.103 91 L CA 2.943 57.672 54.840 -0.185 0.000 0.769 91 L CB -0.198 41.763 42.059 -0.165 0.000 0.908 91 L HN -0.646 7.426 8.230 -0.263 0.000 0.438 92 V N -3.713 116.111 119.914 -0.150 0.000 2.649 92 V HA -0.436 3.636 4.120 -0.082 0.000 0.248 92 V C 2.075 178.129 176.094 -0.067 0.000 1.054 92 V CA 3.098 65.339 62.300 -0.098 0.000 1.073 92 V CB -0.240 31.527 31.823 -0.094 0.000 0.699 92 V HN 0.419 8.358 8.190 -0.192 0.135 0.463 93 K N 1.419 121.773 120.400 -0.077 0.000 2.103 93 K HA -0.243 4.103 4.320 0.044 0.000 0.207 93 K C 1.518 178.133 176.600 0.026 0.000 1.048 93 K CA 2.887 59.185 56.287 0.018 0.000 0.930 93 K CB -0.296 32.256 32.500 0.087 0.000 0.716 93 K HN -0.279 7.687 8.250 -0.152 0.193 0.444 94 L N -1.465 119.749 121.223 -0.015 0.000 2.928 94 L HA 0.169 4.516 4.340 0.012 0.000 0.236 94 L C -0.210 176.645 176.870 -0.025 0.000 1.290 94 L CA -0.741 54.087 54.840 -0.020 0.000 1.099 94 L CB -0.885 41.121 42.059 -0.088 0.000 1.437 94 L HN -0.657 7.530 8.230 -0.055 0.010 0.493 95 R N -0.223 120.264 120.500 -0.023 0.000 2.299 95 R HA -0.016 4.418 4.340 -0.033 -0.113 0.197 95 R C 0.854 177.150 176.300 -0.006 0.000 0.971 95 R CA 1.629 57.716 56.100 -0.023 0.000 1.030 95 R CB -0.118 30.166 30.300 -0.026 0.000 0.932 95 R HN -0.434 7.729 8.270 -0.017 0.097 0.477 96 G N -1.352 107.449 108.800 0.001 0.000 2.608 96 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.210 96 G HA3 -0.038 3.925 3.960 0.005 0.000 0.210 96 G C 0.176 175.075 174.900 -0.002 0.000 1.139 96 G CA 0.584 45.685 45.100 0.002 0.000 0.812 96 G HN 0.029 8.262 8.290 0.003 0.059 0.529 97 L N -1.518 119.704 121.223 -0.002 0.000 2.347 97 L HA -0.018 4.304 4.340 -0.029 0.000 0.196 97 L C -0.645 176.210 176.870 -0.024 0.000 1.072 97 L CA 0.561 55.387 54.840 -0.024 0.000 0.817 97 L CB 0.217 42.257 42.059 -0.032 0.000 1.029 97 L HN -0.575 7.657 8.230 0.003 0.000 0.478 98 H N -1.057 117.946 119.070 -0.112 0.000 2.690 98 H HA -0.021 4.463 4.556 -0.120 0.000 0.289 98 H C -0.375 174.888 175.328 -0.109 0.000 1.089 98 H CA -0.437 55.527 56.048 -0.141 0.000 1.299 98 H CB 0.564 30.173 29.762 -0.255 0.000 1.405 98 H HN -0.489 7.823 8.280 0.054 0.000 0.463 99 K N 0.000 120.482 120.400 0.137 0.000 2.780 99 K HA 0.000 4.342 4.320 0.036 0.000 0.191 99 K CA 0.000 56.311 56.287 0.040 0.000 0.838 99 K CB 0.000 32.494 32.500 -0.011 0.000 1.064 99 K HN 0.000 8.340 8.250 0.150 0.000 0.543