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 1x57_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGDRV TLEVGKVIQQ GRQSKGLTQK DLATKINEKP QVIADYESGR DATA SEQUENCE AIPNNQVLGK IERAIGLKLR GKDIGKPIEK GPRAKSGPSS G 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 3.964 3.960 0.006 0.000 0.244 1 G C 0.000 174.904 174.900 0.006 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 S N 2.894 118.597 115.700 0.006 0.000 2.549 2 S HA 0.069 4.542 4.470 0.005 0.000 0.286 2 S C -0.587 174.018 174.600 0.008 0.000 1.314 2 S CA -0.223 57.981 58.200 0.006 0.000 1.062 2 S CB 0.494 63.697 63.200 0.005 0.000 0.865 2 S HN 0.061 8.374 8.310 0.006 0.000 0.498 3 S N 2.541 118.246 115.700 0.008 0.000 2.656 3 S HA 0.363 4.840 4.470 0.011 0.000 0.273 3 S C -1.092 173.514 174.600 0.010 0.000 1.168 3 S CA -0.350 57.857 58.200 0.011 0.000 0.817 3 S CB 1.365 64.573 63.200 0.013 0.000 1.146 3 S HN 0.058 8.372 8.310 0.007 0.000 0.475 4 G N 1.773 110.580 108.800 0.011 0.000 2.247 4 G HA2 -0.187 3.779 3.960 0.010 0.000 0.229 4 G HA3 -0.187 3.777 3.960 0.008 0.000 0.229 4 G C -1.496 173.410 174.900 0.010 0.000 1.345 4 G CA -0.231 44.875 45.100 0.010 0.000 1.100 4 G HN -0.066 8.232 8.290 0.014 0.000 0.473 5 S N -1.178 114.527 115.700 0.008 0.000 3.956 5 S HA -0.149 4.324 4.470 0.006 0.000 0.543 5 S C -1.696 172.909 174.600 0.008 0.000 0.751 5 S CA 0.052 58.256 58.200 0.007 0.000 1.360 5 S CB -0.402 62.802 63.200 0.007 0.000 0.824 5 S HN -0.052 8.263 8.310 0.007 0.000 0.719 6 S N 1.556 117.261 115.700 0.008 0.000 2.596 6 S HA 0.366 4.841 4.470 0.009 0.000 0.318 6 S C -0.013 174.591 174.600 0.006 0.000 1.097 6 S CA -0.526 57.679 58.200 0.008 0.000 1.080 6 S CB 1.217 64.423 63.200 0.009 0.000 0.991 6 S HN -0.168 8.146 8.310 0.007 0.000 0.471 7 G N 4.109 112.913 108.800 0.006 0.000 3.743 7 G HA2 -0.124 3.838 3.960 0.004 0.000 0.289 7 G HA3 -0.124 3.838 3.960 0.004 0.000 0.289 7 G C -1.588 173.315 174.900 0.004 0.000 2.097 7 G CA 0.425 45.528 45.100 0.004 0.000 0.624 7 G HN 0.179 8.472 8.290 0.006 0.000 0.402 8 D N 0.717 121.119 120.400 0.004 0.000 4.028 8 D HA -0.125 4.518 4.640 0.005 0.000 0.233 8 D C -0.411 175.891 176.300 0.004 0.000 1.080 8 D CA 0.837 54.839 54.000 0.004 0.000 1.181 8 D CB 0.241 41.043 40.800 0.003 0.000 0.815 8 D HN -0.073 8.299 8.370 0.005 0.000 0.401 9 R N 1.929 122.432 120.500 0.005 0.000 2.846 9 R HA 0.291 4.632 4.340 0.003 0.000 0.263 9 R C -2.093 174.210 176.300 0.005 0.000 1.080 9 R CA -0.936 55.166 56.100 0.004 0.000 0.961 9 R CB 0.568 30.870 30.300 0.004 0.000 1.231 9 R HN -0.319 7.954 8.270 0.006 0.000 0.465 10 V N 1.425 121.342 119.914 0.004 0.000 3.133 10 V HA 0.256 4.379 4.120 0.006 0.000 0.305 10 V C -0.747 175.352 176.094 0.008 0.000 1.084 10 V CA 0.038 62.341 62.300 0.005 0.000 1.089 10 V CB 0.798 32.623 31.823 0.003 0.000 1.073 10 V HN 0.238 8.430 8.190 0.002 0.000 0.477 11 T N -0.342 114.219 114.554 0.011 0.000 2.881 11 T HA 0.191 4.813 4.350 0.018 -0.261 0.291 11 T C -0.516 174.195 174.700 0.017 0.000 0.990 11 T CA -1.924 60.187 62.100 0.017 0.000 0.976 11 T CB 1.774 70.654 68.868 0.020 0.000 0.970 11 T HN -0.202 8.044 8.240 0.010 0.000 0.438 12 L N 6.110 127.344 121.223 0.019 0.000 2.483 12 L HA -0.085 4.262 4.340 0.013 0.000 0.277 12 L C 1.563 178.450 176.870 0.028 0.000 1.248 12 L CA 0.108 54.959 54.840 0.019 0.000 0.825 12 L CB 0.987 43.056 42.059 0.015 0.000 1.096 12 L HN -0.267 7.975 8.230 0.019 0.000 0.512 13 E N 2.440 122.656 120.200 0.025 0.000 2.153 13 E HA -0.415 3.949 4.350 0.023 0.000 0.194 13 E C 1.782 178.406 176.600 0.040 0.000 0.988 13 E CA 3.355 59.772 56.400 0.027 0.000 0.811 13 E CB -0.680 29.033 29.700 0.021 0.000 0.746 13 E HN 0.425 8.797 8.360 0.020 0.000 0.466 14 V N 1.162 121.110 119.914 0.057 0.000 2.255 14 V HA -0.474 3.690 4.120 0.075 0.000 0.247 14 V C 2.034 178.187 176.094 0.098 0.000 1.051 14 V CA 3.864 66.220 62.300 0.092 0.000 1.018 14 V CB -0.798 31.110 31.823 0.142 0.000 0.641 14 V HN -0.059 8.149 8.190 0.051 0.013 0.445 15 G N -1.361 107.500 108.800 0.102 0.000 2.440 15 G HA2 -0.418 3.647 3.960 0.122 0.000 0.218 15 G HA3 -0.418 3.755 3.960 0.080 -0.165 0.218 15 G C 1.124 176.055 174.900 0.051 0.000 1.154 15 G CA 2.064 47.218 45.100 0.091 0.000 0.767 15 G HN 0.206 8.481 8.290 0.088 0.068 0.552 16 K N 2.860 123.283 120.400 0.038 0.000 1.991 16 K HA -0.276 4.057 4.320 0.021 0.000 0.212 16 K C 2.184 178.795 176.600 0.019 0.000 1.049 16 K CA 2.423 58.724 56.287 0.024 0.000 0.932 16 K CB -0.198 32.313 32.500 0.020 0.000 0.717 16 K HN 0.041 8.315 8.250 0.040 0.000 0.441 17 V N -0.465 119.461 119.914 0.020 0.000 2.392 17 V HA -0.364 3.761 4.120 0.008 0.000 0.249 17 V C 2.449 178.545 176.094 0.003 0.000 1.059 17 V CA 4.209 66.516 62.300 0.011 0.000 1.051 17 V CB -0.645 31.187 31.823 0.014 0.000 0.658 17 V HN 0.196 8.293 8.190 0.027 0.110 0.455 18 I N 0.867 121.440 120.570 0.005 0.000 2.099 18 I HA -0.671 3.478 4.170 -0.035 0.000 0.239 18 I C 1.691 177.800 176.117 -0.012 0.000 1.066 18 I CA 5.016 66.306 61.300 -0.017 0.000 1.324 18 I CB -0.419 37.570 38.000 -0.020 0.000 1.037 18 I HN 0.469 8.579 8.210 0.023 0.113 0.401 19 Q N -0.361 119.440 119.800 0.002 0.000 2.061 19 Q HA -0.505 3.834 4.340 -0.001 0.000 0.204 19 Q C 2.540 178.539 176.000 -0.001 0.000 0.984 19 Q CA 3.581 59.385 55.803 0.002 0.000 0.846 19 Q CB -0.018 28.726 28.738 0.010 0.000 0.902 19 Q HN -0.030 8.248 8.270 0.013 0.000 0.421 20 Q N -1.511 118.290 119.800 0.001 0.000 2.050 20 Q HA -0.338 4.002 4.340 0.000 0.000 0.202 20 Q C 2.874 178.872 176.000 -0.004 0.000 0.980 20 Q CA 3.032 58.835 55.803 -0.000 0.000 0.840 20 Q CB -0.043 28.696 28.738 0.002 0.000 0.898 20 Q HN 0.531 8.696 8.270 0.004 0.107 0.424 21 G N -2.016 106.779 108.800 -0.008 0.000 2.403 21 G HA2 -0.269 3.686 3.960 -0.009 0.000 0.216 21 G HA3 -0.269 3.683 3.960 -0.014 0.000 0.216 21 G C 0.878 175.770 174.900 -0.014 0.000 1.154 21 G CA 1.014 46.108 45.100 -0.011 0.000 0.784 21 G HN 0.241 8.417 8.290 -0.007 0.110 0.538 22 R N 1.298 121.788 120.500 -0.017 0.000 2.103 22 R HA -0.437 3.891 4.340 -0.020 0.000 0.234 22 R C 2.386 178.679 176.300 -0.011 0.000 1.132 22 R CA 3.512 59.602 56.100 -0.017 0.000 0.925 22 R CB -0.006 30.284 30.300 -0.017 0.000 0.842 22 R HN 0.059 8.319 8.270 -0.017 0.000 0.430 23 Q N -1.242 118.554 119.800 -0.008 0.000 2.170 23 Q HA -0.197 4.140 4.340 -0.005 0.000 0.203 23 Q C 3.011 179.008 176.000 -0.005 0.000 0.976 23 Q CA 2.550 58.350 55.803 -0.005 0.000 0.858 23 Q CB -1.151 27.585 28.738 -0.003 0.000 0.907 23 Q HN 0.277 8.543 8.270 -0.007 0.000 0.433 24 S N 1.027 116.724 115.700 -0.006 0.000 2.469 24 S HA -0.159 4.309 4.470 -0.004 0.000 0.238 24 S C 0.847 175.443 174.600 -0.006 0.000 0.998 24 S CA 2.843 61.040 58.200 -0.005 0.000 0.957 24 S CB -0.013 63.184 63.200 -0.005 0.000 0.764 24 S HN -0.065 8.226 8.310 -0.006 0.015 0.514 25 K N -2.484 117.912 120.400 -0.008 0.000 2.469 25 K HA 0.192 4.508 4.320 -0.007 0.000 0.204 25 K C -0.708 175.887 176.600 -0.008 0.000 1.047 25 K CA -0.956 55.326 56.287 -0.008 0.000 1.072 25 K CB 0.759 33.252 32.500 -0.011 0.000 0.863 25 K HN -0.492 7.568 8.250 -0.008 0.185 0.530 26 G N -0.514 108.282 108.800 -0.007 0.000 2.180 26 G HA2 -0.407 3.550 3.960 -0.005 0.000 0.263 26 G HA3 -0.407 3.550 3.960 -0.006 0.000 0.263 26 G C -0.125 174.770 174.900 -0.008 0.000 0.989 26 G CA 0.971 46.067 45.100 -0.006 0.000 0.692 26 G HN -0.438 7.735 8.290 -0.006 0.113 0.526 27 L N 1.113 122.330 121.223 -0.010 0.000 2.369 27 L HA -0.030 4.303 4.340 -0.011 0.000 0.279 27 L C 0.608 177.471 176.870 -0.012 0.000 1.108 27 L CA -0.604 54.228 54.840 -0.012 0.000 0.852 27 L CB -0.612 41.436 42.059 -0.017 0.000 1.169 27 L HN -0.262 7.835 8.230 -0.011 0.127 0.452 28 T N 3.006 117.554 114.554 -0.010 0.000 2.734 28 T HA -0.166 4.180 4.350 -0.007 0.000 0.314 28 T C 0.780 175.473 174.700 -0.012 0.000 1.057 28 T CA -0.040 62.055 62.100 -0.008 0.000 1.047 28 T CB 1.101 69.966 68.868 -0.006 0.000 0.991 28 T HN 0.053 8.549 8.240 -0.009 -0.262 0.540 29 Q N 0.887 120.682 119.800 -0.009 0.000 2.170 29 Q HA -0.317 4.012 4.340 -0.018 0.000 0.203 29 Q C 2.153 178.146 176.000 -0.013 0.000 0.976 29 Q CA 4.360 60.157 55.803 -0.011 0.000 0.858 29 Q CB -0.348 28.389 28.738 -0.001 0.000 0.907 29 Q HN 0.731 8.998 8.270 -0.005 0.000 0.433 30 K N -0.924 119.472 120.400 -0.008 0.000 2.155 30 K HA -0.207 4.109 4.320 -0.007 0.000 0.203 30 K C 2.172 178.765 176.600 -0.012 0.000 1.052 30 K CA 2.911 59.193 56.287 -0.008 0.000 0.948 30 K CB -1.004 31.494 32.500 -0.004 0.000 0.728 30 K HN 0.105 8.332 8.250 -0.006 0.020 0.448 31 D N 1.400 121.792 120.400 -0.013 0.000 2.144 31 D HA -0.262 4.370 4.640 -0.013 0.000 0.199 31 D C 2.231 178.518 176.300 -0.022 0.000 0.984 31 D CA 3.531 57.522 54.000 -0.015 0.000 0.834 31 D CB -0.029 40.763 40.800 -0.014 0.000 0.955 31 D HN -0.520 7.751 8.370 -0.012 0.093 0.465 32 L N -0.249 120.957 121.223 -0.029 0.000 1.994 32 L HA -0.267 4.047 4.340 -0.043 0.000 0.208 32 L C 1.834 178.676 176.870 -0.047 0.000 1.071 32 L CA 2.915 57.729 54.840 -0.044 0.000 0.745 32 L CB -0.869 41.156 42.059 -0.056 0.000 0.892 32 L HN -0.048 8.094 8.230 -0.025 0.073 0.431 33 A N -2.437 120.360 122.820 -0.038 0.000 1.917 33 A HA -0.367 3.929 4.320 -0.041 0.000 0.219 33 A C 2.213 179.783 177.584 -0.023 0.000 1.182 33 A CA 3.118 55.137 52.037 -0.030 0.000 0.633 33 A CB -0.752 18.239 19.000 -0.015 0.000 0.819 33 A HN 0.317 8.447 8.150 -0.032 0.000 0.448 34 T N 0.927 115.470 114.554 -0.019 0.000 2.674 34 T HA -0.383 3.960 4.350 -0.012 0.000 0.265 34 T C 2.581 177.270 174.700 -0.019 0.000 1.039 34 T CA 5.161 67.252 62.100 -0.015 0.000 1.150 34 T CB -0.402 68.459 68.868 -0.012 0.000 0.864 34 T HN -0.286 7.937 8.240 -0.019 0.005 0.427 35 K N -0.249 120.136 120.400 -0.024 0.000 2.211 35 K HA -0.241 4.066 4.320 -0.020 0.000 0.204 35 K C 1.108 177.691 176.600 -0.029 0.000 1.047 35 K CA 2.764 59.036 56.287 -0.026 0.000 0.935 35 K CB 0.134 32.616 32.500 -0.030 0.000 0.728 35 K HN -0.138 8.026 8.250 -0.026 0.071 0.452 36 I N -10.582 109.967 120.570 -0.035 0.000 4.025 36 I HA 0.247 4.399 4.170 -0.031 0.000 0.336 36 I C -1.693 174.411 176.117 -0.023 0.000 1.390 36 I CA -1.360 59.918 61.300 -0.036 0.000 1.099 36 I CB 0.830 38.792 38.000 -0.062 0.000 1.049 36 I HN -0.483 7.574 8.210 -0.037 0.131 0.394 37 N N -0.838 117.851 118.700 -0.017 0.000 2.714 37 N HA -0.412 4.323 4.740 -0.008 0.000 0.253 37 N C -1.366 174.142 175.510 -0.004 0.000 1.024 37 N CA 1.675 54.720 53.050 -0.009 0.000 0.726 37 N CB -1.948 36.536 38.487 -0.006 0.000 0.908 37 N HN -0.242 7.949 8.380 -0.019 0.177 0.542 38 E N -2.210 117.987 120.200 -0.005 0.000 2.428 38 E HA 0.296 4.654 4.350 0.012 0.000 0.259 38 E C -1.246 175.358 176.600 0.007 0.000 0.930 38 E CA -1.465 54.938 56.400 0.005 0.000 0.823 38 E CB 2.829 32.530 29.700 0.001 0.000 1.403 38 E HN 0.075 8.319 8.360 -0.012 0.108 0.415 39 K N 0.019 120.429 120.400 0.018 0.000 2.185 39 K HA 0.224 4.551 4.320 0.012 0.000 0.271 39 K C -0.004 176.607 176.600 0.018 0.000 1.013 39 K CA -2.108 54.190 56.287 0.018 0.000 0.943 39 K CB -0.477 32.038 32.500 0.025 0.000 0.998 39 K HN 0.230 8.497 8.250 0.028 0.000 0.468 40 P HA 0.076 4.501 4.420 0.008 0.000 0.233 40 P C 0.793 178.108 177.300 0.026 0.000 1.167 40 P CA 1.597 64.705 63.100 0.013 0.000 0.770 40 P CB 0.524 32.228 31.700 0.007 0.000 0.837 41 Q N -0.411 119.407 119.800 0.030 0.000 2.002 41 Q HA -0.323 4.035 4.340 0.031 0.000 0.204 41 Q C 1.790 177.826 176.000 0.062 0.000 0.988 41 Q CA 3.555 59.380 55.803 0.037 0.000 0.843 41 Q CB -0.678 28.078 28.738 0.030 0.000 0.908 41 Q HN 0.309 8.543 8.270 0.026 0.052 0.420 42 V N -4.363 115.601 119.914 0.083 0.000 2.490 42 V HA -0.288 3.909 4.120 0.129 0.000 0.250 42 V C 1.579 177.813 176.094 0.232 0.000 1.061 42 V CA 3.063 65.458 62.300 0.157 0.000 1.064 42 V CB -0.738 31.199 31.823 0.189 0.000 0.670 42 V HN -0.636 7.594 8.190 0.067 0.000 0.461 43 I N 0.478 121.119 120.570 0.120 0.000 2.179 43 I HA -0.489 3.709 4.170 0.048 0.000 0.242 43 I C 1.838 178.017 176.117 0.103 0.000 1.088 43 I CA 2.007 63.349 61.300 0.071 0.000 1.357 43 I CB -2.208 35.788 38.000 -0.007 0.000 1.051 43 I HN -0.842 7.404 8.210 0.072 0.008 0.409 44 A N -0.977 121.887 122.820 0.074 0.000 2.019 44 A HA -0.333 4.017 4.320 0.050 0.000 0.219 44 A C 2.331 179.957 177.584 0.070 0.000 1.164 44 A CA 3.178 55.251 52.037 0.059 0.000 0.644 44 A CB -0.758 18.265 19.000 0.038 0.000 0.805 44 A HN -0.374 7.814 8.150 0.063 0.000 0.449 45 D N -0.881 119.572 120.400 0.088 0.000 2.216 45 D HA -0.052 4.608 4.640 0.034 0.000 0.208 45 D C 2.216 178.559 176.300 0.072 0.000 0.960 45 D CA 2.777 56.812 54.000 0.058 0.000 0.861 45 D CB -0.072 40.746 40.800 0.030 0.000 0.985 45 D HN -0.558 7.750 8.370 0.106 0.125 0.493 46 Y N 0.875 121.175 120.300 -0.000 0.000 2.151 46 Y HA -0.490 4.060 4.550 -0.000 0.000 0.284 46 Y C 2.124 178.024 175.900 -0.000 0.000 1.166 46 Y CA 4.012 62.112 58.100 -0.000 0.000 1.163 46 Y CB 0.053 38.513 38.460 -0.000 0.000 0.974 46 Y HN 0.443 8.806 8.280 0.320 0.109 0.511 47 E N -2.416 117.889 120.200 0.175 0.000 2.085 47 E HA -0.434 3.974 4.350 0.098 0.000 0.194 47 E C 2.469 179.107 176.600 0.063 0.000 0.994 47 E CA 3.169 59.628 56.400 0.097 0.000 0.801 47 E CB -0.155 29.584 29.700 0.064 0.000 0.743 47 E HN -0.344 8.119 8.360 0.180 0.006 0.453 48 S N -2.576 113.152 115.700 0.047 0.000 2.395 48 S HA -0.111 4.487 4.470 0.022 -0.115 0.225 48 S C 0.821 175.428 174.600 0.011 0.000 1.027 48 S CA 1.927 60.141 58.200 0.023 0.000 0.965 48 S CB 0.840 64.048 63.200 0.013 0.000 0.812 48 S HN -0.757 7.586 8.310 0.055 0.000 0.482 49 G N -0.450 108.351 108.800 0.001 0.000 2.356 49 G HA2 -0.306 3.615 3.960 -0.065 0.000 0.233 49 G HA3 -0.306 3.639 3.960 -0.024 0.000 0.233 49 G C -0.616 174.246 174.900 -0.063 0.000 1.105 49 G CA 0.297 45.374 45.100 -0.038 0.000 0.861 49 G HN -0.057 8.157 8.290 0.015 0.085 0.493 50 R N -3.249 117.208 120.500 -0.072 0.000 2.531 50 R HA 0.169 4.471 4.340 -0.064 0.000 0.316 50 R C -0.644 175.600 176.300 -0.093 0.000 0.955 50 R CA -0.722 55.338 56.100 -0.066 0.000 1.120 50 R CB 1.939 32.219 30.300 -0.032 0.000 1.361 50 R HN 0.600 8.720 8.270 -0.064 0.112 0.534 51 A N -0.120 122.602 122.820 -0.163 0.000 2.240 51 A HA 0.020 4.268 4.320 -0.120 0.000 0.292 51 A C -0.866 176.554 177.584 -0.273 0.000 1.121 51 A CA -0.688 51.223 52.037 -0.209 0.000 0.851 51 A CB 1.105 19.953 19.000 -0.254 0.000 1.167 51 A HN -0.439 7.583 8.150 -0.214 0.000 0.503 52 I N 0.546 120.977 120.570 -0.231 0.000 2.301 52 I HA 0.230 4.291 4.170 -0.182 0.000 0.292 52 I C -1.464 174.486 176.117 -0.277 0.000 1.046 52 I CA -4.147 57.035 61.300 -0.198 0.000 1.282 52 I CB -0.497 37.443 38.000 -0.099 0.000 1.409 52 I HN -0.031 8.076 8.210 -0.173 0.000 0.484 53 P HA 0.128 4.311 4.420 -0.395 0.000 0.281 53 P C -1.561 175.727 177.300 -0.021 0.000 1.286 53 P CA -0.885 62.072 63.100 -0.240 0.000 0.772 53 P CB 0.166 31.765 31.700 -0.168 0.000 0.862 54 N N 4.595 123.340 118.700 0.075 0.000 2.361 54 N HA 0.152 4.912 4.740 0.033 0.000 0.302 54 N C 0.969 176.530 175.510 0.086 0.000 1.074 54 N CA -1.780 51.308 53.050 0.062 0.000 0.850 54 N CB 3.288 41.805 38.487 0.049 0.000 1.228 54 N HN -0.452 8.030 8.380 0.170 0.000 0.491 55 N N 5.582 124.314 118.700 0.054 0.000 2.272 55 N HA -0.427 4.346 4.740 0.055 0.000 0.185 55 N C 1.625 177.161 175.510 0.043 0.000 1.014 55 N CA 3.477 56.555 53.050 0.047 0.000 0.870 55 N CB -0.296 38.209 38.487 0.030 0.000 0.975 55 N HN 0.532 8.935 8.380 0.038 0.000 0.433 56 Q N -0.272 119.553 119.800 0.042 0.000 1.993 56 Q HA -0.238 4.116 4.340 0.024 0.000 0.202 56 Q C 2.081 178.103 176.000 0.037 0.000 0.984 56 Q CA 3.307 59.130 55.803 0.034 0.000 0.837 56 Q CB -0.186 28.570 28.738 0.031 0.000 0.902 56 Q HN 0.224 8.492 8.270 0.043 0.028 0.423 57 V N 0.320 120.273 119.914 0.064 0.000 2.358 57 V HA -0.435 3.696 4.120 0.017 0.000 0.246 57 V C 2.071 178.176 176.094 0.017 0.000 1.047 57 V CA 4.158 66.491 62.300 0.055 0.000 1.035 57 V CB -0.206 31.701 31.823 0.139 0.000 0.658 57 V HN -0.618 7.624 8.190 0.086 0.000 0.452 58 L N -0.954 120.316 121.223 0.079 0.000 2.021 58 L HA -0.501 3.844 4.340 0.009 0.000 0.215 58 L C 2.304 179.177 176.870 0.004 0.000 1.074 58 L CA 3.569 58.438 54.840 0.048 0.000 0.760 58 L CB -1.038 41.078 42.059 0.095 0.000 0.889 58 L HN 0.534 8.850 8.230 0.144 0.000 0.433 59 G N -2.902 105.905 108.800 0.012 0.000 2.440 59 G HA2 -0.406 3.554 3.960 0.002 0.000 0.218 59 G HA3 -0.406 3.557 3.960 0.006 0.000 0.218 59 G C 0.940 175.832 174.900 -0.014 0.000 1.154 59 G CA 1.934 47.035 45.100 0.001 0.000 0.767 59 G HN -0.014 8.184 8.290 0.027 0.108 0.552 60 K N 1.755 122.142 120.400 -0.021 0.000 2.026 60 K HA -0.326 3.980 4.320 -0.025 0.000 0.208 60 K C 2.467 179.035 176.600 -0.054 0.000 1.048 60 K CA 3.279 59.546 56.287 -0.033 0.000 0.929 60 K CB -0.086 32.393 32.500 -0.035 0.000 0.713 60 K HN -0.653 7.510 8.250 -0.013 0.080 0.439 61 I N -0.494 120.026 120.570 -0.083 0.000 2.361 61 I HA -0.563 3.540 4.170 -0.112 0.000 0.251 61 I C 1.450 177.527 176.117 -0.065 0.000 1.133 61 I CA 4.056 65.291 61.300 -0.108 0.000 1.413 61 I CB -0.293 37.594 38.000 -0.189 0.000 1.073 61 I HN 0.174 8.332 8.210 -0.088 0.000 0.424 62 E N 0.040 120.215 120.200 -0.042 0.000 2.038 62 E HA -0.380 4.100 4.350 -0.025 -0.145 0.195 62 E C 2.742 179.327 176.600 -0.025 0.000 1.000 62 E CA 3.149 59.533 56.400 -0.026 0.000 0.803 62 E CB -0.370 29.322 29.700 -0.014 0.000 0.750 62 E HN 0.045 8.381 8.360 -0.039 0.000 0.448 63 R N -1.838 118.647 120.500 -0.024 0.000 2.103 63 R HA -0.357 3.974 4.340 -0.017 0.000 0.242 63 R C 1.612 177.897 176.300 -0.025 0.000 1.142 63 R CA 2.439 58.526 56.100 -0.021 0.000 0.960 63 R CB -0.399 29.890 30.300 -0.020 0.000 0.858 63 R HN -0.715 7.540 8.270 -0.025 0.000 0.439 64 A N -3.192 119.607 122.820 -0.035 0.000 1.917 64 A HA -0.239 4.061 4.320 -0.033 0.000 0.219 64 A C 1.458 179.023 177.584 -0.032 0.000 1.182 64 A CA 2.466 54.480 52.037 -0.039 0.000 0.633 64 A CB 0.354 19.320 19.000 -0.057 0.000 0.819 64 A HN -0.425 7.604 8.150 -0.041 0.096 0.448 65 I N -10.720 109.832 120.570 -0.031 0.000 4.187 65 I HA 0.215 4.372 4.170 -0.022 0.000 0.326 65 I C 0.419 176.526 176.117 -0.017 0.000 1.302 65 I CA -0.540 60.745 61.300 -0.024 0.000 1.196 65 I CB 1.889 39.874 38.000 -0.026 0.000 1.095 65 I HN -0.813 7.376 8.210 -0.034 0.000 0.411 66 G N 1.158 109.948 108.800 -0.017 0.000 2.149 66 G HA2 -0.387 3.590 3.960 -0.012 0.000 0.235 66 G HA3 -0.387 3.567 3.960 -0.011 0.000 0.235 66 G C -1.562 173.333 174.900 -0.010 0.000 1.018 66 G CA 0.757 45.849 45.100 -0.012 0.000 0.728 66 G HN 0.276 8.554 8.290 -0.020 0.000 0.508 67 L N -3.232 117.985 121.223 -0.011 0.000 2.327 67 L HA 0.399 4.851 4.340 -0.005 -0.115 0.258 67 L C -1.349 175.517 176.870 -0.006 0.000 1.024 67 L CA -2.080 52.756 54.840 -0.007 0.000 0.825 67 L CB 3.635 45.691 42.059 -0.006 0.000 1.386 67 L HN -0.846 7.375 8.230 -0.014 0.000 0.417 68 K N -1.001 119.398 120.400 -0.001 0.000 2.237 68 K HA 0.041 4.570 4.320 0.002 -0.208 0.270 68 K C 0.095 176.699 176.600 0.007 0.000 1.015 68 K CA 0.199 56.488 56.287 0.003 0.000 0.949 68 K CB 0.961 33.464 32.500 0.005 0.000 0.976 68 K HN 0.621 8.765 8.250 -0.000 0.106 0.472 69 L N -0.276 120.954 121.223 0.012 0.000 3.016 69 L HA 0.248 4.603 4.340 0.024 0.000 0.267 69 L C -0.370 176.521 176.870 0.035 0.000 1.182 69 L CA -0.780 54.075 54.840 0.024 0.000 0.997 69 L CB -0.003 42.070 42.059 0.023 0.000 1.354 69 L HN 0.353 8.742 8.230 0.011 -0.152 0.569 70 R N -2.123 118.392 120.500 0.026 0.000 2.836 70 R HA 0.151 4.508 4.340 0.028 0.000 0.269 70 R C -0.935 175.375 176.300 0.017 0.000 1.010 70 R CA -1.134 54.981 56.100 0.024 0.000 0.930 70 R CB 3.703 34.017 30.300 0.024 0.000 1.218 70 R HN -0.397 7.884 8.270 0.019 0.000 0.473 71 G N -0.005 108.804 108.800 0.014 0.000 2.746 71 G HA2 -0.233 3.733 3.960 0.010 0.000 0.685 71 G HA3 -0.233 3.733 3.960 0.010 0.000 0.685 71 G C 0.048 174.954 174.900 0.011 0.000 1.350 71 G CA -0.486 44.620 45.100 0.011 0.000 0.837 71 G HN -0.035 8.265 8.290 0.016 0.000 0.564 72 K N -1.200 119.205 120.400 0.008 0.000 2.504 72 K HA -0.237 4.088 4.320 0.009 0.000 0.195 72 K C -0.297 176.307 176.600 0.007 0.000 1.036 72 K CA 1.214 57.505 56.287 0.008 0.000 0.984 72 K CB 0.058 32.561 32.500 0.006 0.000 0.788 72 K HN 0.333 8.588 8.250 0.007 0.000 0.488 73 D N -2.395 118.009 120.400 0.007 0.000 2.352 73 D HA -0.012 4.631 4.640 0.005 0.000 0.232 73 D C -0.288 176.017 176.300 0.007 0.000 1.055 73 D CA -0.244 53.760 54.000 0.006 0.000 0.891 73 D CB -0.701 40.103 40.800 0.005 0.000 0.897 73 D HN -0.095 8.231 8.370 0.007 0.049 0.529 74 I N -0.043 120.533 120.570 0.010 0.000 2.880 74 I HA -0.724 3.579 4.170 0.011 -0.126 0.296 74 I C 0.601 176.723 176.117 0.008 0.000 1.220 74 I CA 1.972 63.279 61.300 0.011 0.000 1.435 74 I CB 0.117 38.127 38.000 0.016 0.000 1.339 74 I HN -0.826 7.218 8.210 0.010 0.173 0.583 75 G N 6.604 115.408 108.800 0.006 0.000 2.184 75 G HA2 -0.396 3.565 3.960 0.002 0.000 0.264 75 G HA3 -0.396 3.566 3.960 0.005 0.000 0.264 75 G C -0.049 174.852 174.900 0.002 0.000 0.975 75 G CA -0.006 45.096 45.100 0.004 0.000 0.642 75 G HN 0.481 8.775 8.290 0.007 0.000 0.536 76 K N 1.835 122.237 120.400 0.003 0.000 2.355 76 K HA 0.279 4.600 4.320 0.001 0.000 0.270 76 K C -1.516 175.084 176.600 0.000 0.000 1.003 76 K CA -2.228 54.060 56.287 0.002 0.000 0.957 76 K CB -0.294 32.208 32.500 0.002 0.000 0.939 76 K HN -0.311 7.862 8.250 0.004 0.080 0.482 77 P HA 0.253 4.827 4.420 -0.003 -0.155 0.274 77 P C -0.264 177.034 177.300 -0.002 0.000 1.246 77 P CA -0.815 62.284 63.100 -0.002 0.000 0.795 77 P CB 0.678 32.377 31.700 -0.002 0.000 1.006 78 I N -3.283 117.285 120.570 -0.003 0.000 2.306 78 I HA 0.294 4.463 4.170 -0.002 0.000 0.288 78 I C 0.173 176.288 176.117 -0.003 0.000 1.036 78 I CA -0.682 60.617 61.300 -0.003 0.000 1.221 78 I CB -0.468 37.530 38.000 -0.004 0.000 1.385 78 I HN -0.292 7.915 8.210 -0.004 0.000 0.472 79 E N 4.532 124.731 120.200 -0.002 0.000 4.120 79 E HA -0.452 3.898 4.350 -0.001 0.000 0.191 79 E C -0.303 176.296 176.600 -0.002 0.000 1.227 79 E CA 2.264 58.663 56.400 -0.002 0.000 2.327 79 E CB -1.223 28.476 29.700 -0.002 0.000 1.820 79 E HN 0.673 9.032 8.360 -0.001 0.000 0.383 80 K N 0.994 121.393 120.400 -0.002 0.000 2.371 80 K HA 0.320 4.639 4.320 -0.002 0.000 0.251 80 K C -1.628 174.970 176.600 -0.003 0.000 0.934 80 K CA -0.596 55.689 56.287 -0.002 0.000 0.798 80 K CB 2.512 35.010 32.500 -0.002 0.000 1.204 80 K HN -0.179 8.018 8.250 -0.003 0.051 0.427 81 G N 0.480 109.279 108.800 -0.003 0.000 2.325 81 G HA2 0.014 3.972 3.960 -0.004 0.000 0.297 81 G HA3 0.014 3.972 3.960 -0.004 0.000 0.297 81 G C -3.008 171.890 174.900 -0.002 0.000 1.448 81 G CA -0.383 44.715 45.100 -0.003 0.000 0.838 81 G HN -0.163 8.126 8.290 -0.002 0.000 0.579 82 P HA 0.234 4.653 4.420 -0.002 0.000 0.274 82 P C -0.745 176.554 177.300 -0.001 0.000 1.256 82 P CA -0.747 62.352 63.100 -0.002 0.000 0.795 82 P CB 0.703 32.402 31.700 -0.002 0.000 1.038 83 R N -0.905 119.594 120.500 -0.001 0.000 2.774 83 R HA -0.138 4.202 4.340 -0.000 0.000 0.269 83 R C -0.959 175.341 176.300 -0.000 0.000 1.068 83 R CA 0.347 56.447 56.100 -0.000 0.000 1.180 83 R CB 0.248 30.548 30.300 -0.000 0.000 1.077 83 R HN -0.054 8.215 8.270 -0.001 0.000 0.513 84 A N 0.650 123.470 122.820 0.000 0.000 2.566 84 A HA 0.173 4.493 4.320 0.001 0.000 0.292 84 A C -1.196 176.389 177.584 0.001 0.000 1.112 84 A CA -0.705 51.333 52.037 0.001 0.000 0.707 84 A CB 1.800 20.801 19.000 0.001 0.000 1.302 84 A HN 0.063 8.214 8.150 0.001 0.000 0.409 85 K N -0.334 120.067 120.400 0.002 0.000 2.140 85 K HA 0.113 4.434 4.320 0.002 0.000 0.237 85 K C -0.656 175.946 176.600 0.003 0.000 1.045 85 K CA -0.240 56.048 56.287 0.002 0.000 0.896 85 K CB 0.742 33.243 32.500 0.002 0.000 1.122 85 K HN 0.200 8.451 8.250 0.002 0.000 0.503 86 S N -1.149 114.553 115.700 0.003 0.000 2.851 86 S HA 0.338 4.811 4.470 0.005 0.000 0.313 86 S C -1.035 173.567 174.600 0.004 0.000 1.163 86 S CA -0.879 57.324 58.200 0.004 0.000 0.850 86 S CB 1.564 64.767 63.200 0.004 0.000 1.245 86 S HN -0.017 8.294 8.310 0.003 0.000 0.558 87 G N -0.584 108.218 108.800 0.005 0.000 2.328 87 G HA2 0.198 4.161 3.960 0.004 0.000 0.295 87 G HA3 0.198 4.161 3.960 0.004 0.000 0.295 87 G C -2.930 171.973 174.900 0.005 0.000 1.413 87 G CA -0.159 44.943 45.100 0.004 0.000 0.817 87 G HN -0.001 8.292 8.290 0.005 0.000 0.546 88 P HA 0.343 4.765 4.420 0.004 0.000 0.289 88 P C -1.173 176.129 177.300 0.005 0.000 1.299 88 P CA -0.476 62.627 63.100 0.004 0.000 0.766 88 P CB 0.859 32.561 31.700 0.003 0.000 1.226 89 S N -2.103 113.600 115.700 0.004 0.000 2.837 89 S HA 0.281 4.754 4.470 0.005 0.000 0.314 89 S C -0.883 173.719 174.600 0.003 0.000 1.098 89 S CA -0.875 57.328 58.200 0.004 0.000 0.903 89 S CB 1.522 64.725 63.200 0.005 0.000 1.310 89 S HN -0.036 8.277 8.310 0.004 0.000 0.581 90 S N -0.317 115.385 115.700 0.003 0.000 2.790 90 S HA 0.253 4.724 4.470 0.001 0.000 0.292 90 S C -1.060 173.540 174.600 0.001 0.000 1.197 90 S CA 0.005 58.206 58.200 0.001 0.000 0.851 90 S CB 0.649 63.850 63.200 0.001 0.000 1.217 90 S HN 0.077 8.389 8.310 0.003 0.000 0.526 91 G N 0.000 108.800 108.800 -0.000 0.000 5.446 91 G HA2 0.000 nan 3.960 nan 0.000 0.244 91 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 91 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 91 G HN 0.000 8.290 8.290 -0.000 0.000 0.925