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 2kr5_1_A DATA FIRST_RESID 1 DATA SEQUENCE AMAKGVGVSN EKLDAVMRVV SEESGIALEE LTDDSNFADM GIDSLSSMVI DATA SEQUENCE GSRFREDLGL DLGPEFSLFI DCTTVRALKD FMLGSGDAG 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 A HA 0.000 4.321 4.320 0.002 0.000 0.244 1 A C 0.000 177.589 177.584 0.009 0.000 1.274 1 A CA 0.000 52.046 52.037 0.016 0.000 0.836 1 A CB 0.000 19.034 19.000 0.057 0.000 0.831 2 M N 0.089 119.690 119.600 0.002 0.000 3.865 2 M HA -0.312 4.166 4.480 -0.003 0.000 0.160 2 M C -1.099 175.194 176.300 -0.011 0.000 1.498 2 M CA 0.090 55.390 55.300 -0.000 0.000 1.040 2 M CB -0.698 31.910 32.600 0.013 0.000 1.331 2 M HN 0.300 8.587 8.290 -0.005 0.000 0.362 3 A N 0.215 123.021 122.820 -0.024 0.000 2.429 3 A HA -0.323 3.978 4.320 -0.032 0.000 0.684 3 A C 0.024 177.590 177.584 -0.030 0.000 0.143 3 A CA 0.455 52.476 52.037 -0.026 0.000 0.046 3 A CB 0.126 19.116 19.000 -0.016 0.000 3.961 3 A HN 0.292 8.293 8.150 -0.032 0.129 0.546 4 K N 0.773 121.150 120.400 -0.038 0.000 7.179 4 K HA -0.338 3.957 4.320 -0.042 0.000 0.702 4 K C -0.885 175.684 176.600 -0.052 0.000 2.556 4 K CA 0.360 56.623 56.287 -0.040 0.000 1.884 4 K CB -0.063 32.421 32.500 -0.027 0.000 2.172 4 K HN 0.229 8.455 8.250 -0.040 0.000 0.261 5 G N 2.956 111.718 108.800 -0.065 0.000 3.182 5 G HA2 0.164 4.074 3.960 -0.084 0.000 0.167 5 G HA3 0.164 4.063 3.960 -0.103 0.000 0.167 5 G C -1.428 173.443 174.900 -0.048 0.000 1.537 5 G CA 0.473 45.526 45.100 -0.077 0.000 1.046 5 G HN 0.386 8.639 8.290 -0.061 0.000 0.580 6 V N 0.715 120.601 119.914 -0.046 0.000 3.671 6 V HA 0.354 4.455 4.120 -0.032 0.000 0.202 6 V C 0.421 176.493 176.094 -0.036 0.000 1.188 6 V CA -0.260 62.018 62.300 -0.037 0.000 1.325 6 V CB 2.116 33.916 31.823 -0.038 0.000 1.470 6 V HN -0.176 7.981 8.190 -0.056 0.000 0.520 7 G N -0.318 108.459 108.800 -0.038 0.000 3.373 7 G HA2 -0.185 3.756 3.960 -0.032 0.000 0.685 7 G HA3 -0.185 3.757 3.960 -0.031 0.000 0.685 7 G C -2.080 172.798 174.900 -0.038 0.000 1.166 7 G CA -0.210 44.869 45.100 -0.034 0.000 1.063 7 G HN 0.085 8.351 8.290 -0.040 0.000 0.481 8 V N -2.372 117.517 119.914 -0.040 0.000 2.919 8 V HA 0.496 4.588 4.120 -0.046 0.000 0.316 8 V C -1.226 174.848 176.094 -0.035 0.000 1.077 8 V CA -3.126 59.145 62.300 -0.047 0.000 0.977 8 V CB 2.065 33.844 31.823 -0.073 0.000 1.039 8 V HN -0.411 7.758 8.190 -0.036 0.000 0.441 9 S N -0.119 115.561 115.700 -0.033 0.000 2.655 9 S HA 0.218 4.677 4.470 -0.019 0.000 0.265 9 S C 0.811 175.398 174.600 -0.022 0.000 1.240 9 S CA -1.029 57.157 58.200 -0.023 0.000 0.986 9 S CB 1.504 64.692 63.200 -0.020 0.000 0.985 9 S HN -0.095 8.193 8.310 -0.037 0.000 0.562 10 N N 0.681 119.373 118.700 -0.014 0.000 2.459 10 N HA -0.315 4.419 4.740 -0.009 0.000 0.181 10 N C 1.593 177.096 175.510 -0.011 0.000 1.046 10 N CA 2.453 55.497 53.050 -0.009 0.000 0.904 10 N CB -0.641 37.844 38.487 -0.004 0.000 0.964 10 N HN 0.472 8.845 8.380 -0.012 0.000 0.444 11 E N 0.090 120.282 120.200 -0.013 0.000 2.047 11 E HA -0.306 4.039 4.350 -0.008 0.000 0.191 11 E C 1.710 178.298 176.600 -0.021 0.000 0.987 11 E CA 3.305 59.697 56.400 -0.013 0.000 0.799 11 E CB -0.334 29.359 29.700 -0.013 0.000 0.752 11 E HN 0.371 8.683 8.360 -0.014 0.040 0.449 12 K N -1.065 119.314 120.400 -0.035 0.000 2.211 12 K HA -0.237 4.050 4.320 -0.055 0.000 0.203 12 K C 2.555 179.115 176.600 -0.067 0.000 1.050 12 K CA 2.604 58.855 56.287 -0.059 0.000 0.945 12 K CB -0.108 32.344 32.500 -0.080 0.000 0.732 12 K HN -0.743 7.411 8.250 -0.033 0.076 0.451 13 L N -0.947 120.251 121.223 -0.042 0.000 2.275 13 L HA -0.168 4.149 4.340 -0.039 0.000 0.215 13 L C 1.416 178.284 176.870 -0.004 0.000 1.119 13 L CA 2.800 57.625 54.840 -0.025 0.000 0.790 13 L CB 0.174 42.228 42.059 -0.008 0.000 0.919 13 L HN -0.116 7.984 8.230 -0.034 0.109 0.443 14 D N -1.898 118.501 120.400 -0.003 0.000 2.213 14 D HA -0.163 4.488 4.640 0.018 0.000 0.205 14 D C 0.991 177.301 176.300 0.017 0.000 0.961 14 D CA 3.174 57.181 54.000 0.010 0.000 0.853 14 D CB 0.527 41.331 40.800 0.007 0.000 0.967 14 D HN -0.470 7.739 8.370 -0.010 0.155 0.496 15 A N -0.829 121.993 122.820 0.004 0.000 2.016 15 A HA -0.026 4.310 4.320 0.027 0.000 0.217 15 A C 1.798 179.407 177.584 0.041 0.000 1.162 15 A CA 2.598 54.645 52.037 0.016 0.000 0.662 15 A CB -0.430 18.569 19.000 -0.001 0.000 0.812 15 A HN -0.507 7.530 8.150 -0.012 0.106 0.450 16 V N -0.252 119.672 119.914 0.017 0.000 2.379 16 V HA -0.422 3.782 4.120 0.140 0.000 0.245 16 V C 0.685 176.880 176.094 0.169 0.000 1.044 16 V CA 3.214 65.559 62.300 0.077 0.000 1.036 16 V CB -0.112 31.677 31.823 -0.057 0.000 0.664 16 V HN -0.571 7.582 8.190 -0.018 0.026 0.453 17 M N -2.342 117.326 119.600 0.114 0.000 2.213 17 M HA -0.356 4.219 4.480 0.158 0.000 0.263 17 M C 1.537 177.903 176.300 0.109 0.000 1.062 17 M CA 4.104 59.476 55.300 0.119 0.000 1.105 17 M CB -0.486 32.160 32.600 0.076 0.000 1.385 17 M HN -0.561 7.773 8.290 0.074 0.000 0.417 18 R N -1.770 118.786 120.500 0.092 0.000 2.153 18 R HA -0.117 4.262 4.340 0.065 0.000 0.218 18 R C 1.913 178.268 176.300 0.091 0.000 1.072 18 R CA 2.469 58.615 56.100 0.076 0.000 0.990 18 R CB -0.871 29.463 30.300 0.056 0.000 0.889 18 R HN -0.330 7.968 8.270 0.086 0.023 0.452 19 V N 2.193 122.185 119.914 0.131 0.000 2.453 19 V HA -0.268 3.907 4.120 0.091 0.000 0.247 19 V C 1.660 177.826 176.094 0.120 0.000 1.048 19 V CA 3.528 65.908 62.300 0.133 0.000 1.049 19 V CB -0.041 31.912 31.823 0.217 0.000 0.672 19 V HN -0.451 7.726 8.190 0.152 0.104 0.457 20 V N 0.328 120.349 119.914 0.178 0.000 2.358 20 V HA -0.512 3.714 4.120 0.178 0.000 0.246 20 V C 2.103 178.284 176.094 0.144 0.000 1.047 20 V CA 4.928 67.350 62.300 0.204 0.000 1.035 20 V CB -0.372 31.645 31.823 0.323 0.000 0.658 20 V HN 0.332 8.650 8.190 0.214 0.000 0.452 21 S N 1.722 117.484 115.700 0.104 0.000 2.353 21 S HA -0.328 4.291 4.470 0.053 -0.117 0.222 21 S C 2.336 176.964 174.600 0.046 0.000 1.035 21 S CA 3.873 62.110 58.200 0.062 0.000 1.025 21 S CB -0.648 62.580 63.200 0.047 0.000 0.902 21 S HN 0.127 8.320 8.310 0.111 0.183 0.440 22 E N 2.169 122.396 120.200 0.044 0.000 2.038 22 E HA -0.327 4.035 4.350 0.020 0.000 0.195 22 E C 2.510 179.121 176.600 0.017 0.000 1.000 22 E CA 2.826 59.242 56.400 0.026 0.000 0.803 22 E CB -0.147 29.568 29.700 0.025 0.000 0.750 22 E HN -0.679 7.714 8.360 0.054 0.000 0.448 23 E N -3.574 116.638 120.200 0.020 0.000 2.371 23 E HA -0.033 4.309 4.350 -0.013 0.000 0.194 23 E C 2.519 179.126 176.600 0.011 0.000 1.012 23 E CA 1.444 57.843 56.400 -0.002 0.000 0.860 23 E CB -0.115 29.565 29.700 -0.032 0.000 0.811 23 E HN -0.683 7.698 8.360 0.034 0.000 0.502 24 S N -1.770 113.959 115.700 0.049 0.000 2.441 24 S HA -0.029 4.473 4.470 0.053 0.000 0.224 24 S C 1.344 175.952 174.600 0.012 0.000 1.043 24 S CA 1.892 60.126 58.200 0.056 0.000 0.948 24 S CB 1.746 65.008 63.200 0.104 0.000 0.810 24 S HN 0.144 8.455 8.310 0.062 0.035 0.504 25 G N 2.281 111.087 108.800 0.010 0.000 2.176 25 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.232 25 G HA3 -0.346 3.609 3.960 -0.009 0.000 0.232 25 G C -1.178 173.718 174.900 -0.007 0.000 0.986 25 G CA 0.005 45.103 45.100 -0.003 0.000 0.643 25 G HN 0.024 8.327 8.290 0.021 0.000 0.522 26 I N 2.467 123.032 120.570 -0.007 0.000 2.325 26 I HA 0.000 4.158 4.170 -0.021 0.000 0.291 26 I C -1.034 175.080 176.117 -0.006 0.000 1.019 26 I CA -0.776 60.513 61.300 -0.018 0.000 1.302 26 I CB 0.274 38.248 38.000 -0.043 0.000 1.401 26 I HN -0.678 7.472 8.210 0.002 0.061 0.485 27 A N 7.143 129.959 122.820 -0.006 0.000 2.531 27 A HA -0.153 4.170 4.320 0.005 0.000 0.236 27 A C 1.147 178.732 177.584 0.002 0.000 1.062 27 A CA 0.413 52.450 52.037 -0.000 0.000 0.760 27 A CB 0.517 19.515 19.000 -0.003 0.000 0.995 27 A HN 0.405 8.549 8.150 -0.010 0.000 0.501 28 L N 1.665 122.894 121.223 0.010 0.000 2.129 28 L HA -0.274 4.077 4.340 0.019 0.000 0.212 28 L C 1.055 177.929 176.870 0.007 0.000 1.087 28 L CA 2.935 57.784 54.840 0.014 0.000 0.757 28 L CB -0.238 41.833 42.059 0.020 0.000 0.896 28 L HN 0.624 8.861 8.230 0.012 0.000 0.434 29 E N -1.934 118.268 120.200 0.003 0.000 2.427 29 E HA -0.161 4.191 4.350 0.003 0.000 0.196 29 E C 0.306 176.903 176.600 -0.005 0.000 1.028 29 E CA 1.544 57.944 56.400 0.001 0.000 0.864 29 E CB -0.658 29.042 29.700 0.001 0.000 0.813 29 E HN 0.508 8.843 8.360 0.004 0.026 0.514 30 E N -3.485 116.709 120.200 -0.009 0.000 2.498 30 E HA 0.155 4.496 4.350 -0.015 0.000 0.203 30 E C -0.923 175.661 176.600 -0.026 0.000 1.013 30 E CA -1.304 55.086 56.400 -0.017 0.000 0.927 30 E CB 0.449 30.137 29.700 -0.020 0.000 1.012 30 E HN -0.094 8.062 8.360 -0.007 0.200 0.482 31 L N 2.540 123.751 121.223 -0.021 0.000 2.536 31 L HA -0.116 4.190 4.340 -0.057 0.000 0.282 31 L C -0.140 176.715 176.870 -0.026 0.000 1.147 31 L CA 0.350 55.171 54.840 -0.031 0.000 0.936 31 L CB -0.663 41.391 42.059 -0.008 0.000 1.279 31 L HN -0.719 7.323 8.230 -0.011 0.182 0.461 32 T N 3.138 117.667 114.554 -0.042 0.000 2.930 32 T HA 0.374 4.715 4.350 -0.015 0.000 0.290 32 T C 0.025 174.701 174.700 -0.040 0.000 1.052 32 T CA -2.250 59.832 62.100 -0.029 0.000 1.017 32 T CB 2.657 71.510 68.868 -0.024 0.000 1.137 32 T HN -0.352 7.852 8.240 -0.060 0.000 0.511 33 D N -1.131 119.257 120.400 -0.019 0.000 2.378 33 D HA -0.238 4.393 4.640 -0.014 0.000 0.222 33 D C 0.422 176.707 176.300 -0.026 0.000 0.980 33 D CA 2.679 56.671 54.000 -0.013 0.000 0.907 33 D CB -0.761 40.045 40.800 0.010 0.000 0.899 33 D HN 0.408 8.773 8.370 -0.008 0.000 0.527 34 D N -0.542 119.838 120.400 -0.033 0.000 2.312 34 D HA -0.053 4.573 4.640 -0.023 0.000 0.211 34 D C 0.378 176.640 176.300 -0.062 0.000 0.964 34 D CA 1.797 55.776 54.000 -0.035 0.000 0.877 34 D CB 0.232 41.015 40.800 -0.028 0.000 0.924 34 D HN -0.546 7.736 8.370 -0.031 0.070 0.515 35 S N 0.676 116.315 115.700 -0.101 0.000 2.564 35 S HA -0.097 4.297 4.470 -0.128 0.000 0.278 35 S C -1.688 172.784 174.600 -0.213 0.000 1.333 35 S CA 1.526 59.627 58.200 -0.165 0.000 1.048 35 S CB 0.573 63.639 63.200 -0.224 0.000 0.900 35 S HN -0.236 7.845 8.310 -0.094 0.172 0.505 36 N N 2.714 121.296 118.700 -0.198 0.000 2.448 36 N HA 0.221 4.881 4.740 -0.133 0.000 0.279 36 N C 0.144 175.575 175.510 -0.131 0.000 1.025 36 N CA -0.975 51.994 53.050 -0.134 0.000 0.898 36 N CB 2.174 40.644 38.487 -0.029 0.000 1.303 36 N HN -0.573 7.704 8.380 -0.171 0.000 0.495 37 F N 5.863 125.818 119.950 0.009 0.000 2.161 37 F HA -0.416 4.089 4.527 -0.036 0.000 0.300 37 F C 0.704 176.488 175.800 -0.027 0.000 1.089 37 F CA 4.693 62.682 58.000 -0.018 0.000 1.282 37 F CB -0.125 38.865 39.000 -0.016 0.000 1.010 37 F HN 0.598 8.881 8.300 -0.028 0.000 0.485 38 A N -3.024 119.921 122.820 0.208 0.000 2.016 38 A HA -0.277 4.150 4.320 0.179 0.000 0.217 38 A C 0.996 178.635 177.584 0.091 0.000 1.162 38 A CA 2.490 54.634 52.037 0.179 0.000 0.662 38 A CB -0.669 18.466 19.000 0.224 0.000 0.812 38 A HN 0.075 8.352 8.150 0.228 0.009 0.450 39 D N -2.430 118.001 120.400 0.052 0.000 2.183 39 D HA -0.151 4.507 4.640 0.030 0.000 0.203 39 D C 1.415 177.711 176.300 -0.006 0.000 0.969 39 D CA 2.273 56.284 54.000 0.018 0.000 0.842 39 D CB 0.062 40.861 40.800 -0.001 0.000 0.957 39 D HN -0.810 7.547 8.370 0.052 0.044 0.484 40 M N -2.913 116.675 119.600 -0.021 0.000 2.558 40 M HA 0.022 4.480 4.480 -0.036 0.000 0.255 40 M C 0.602 176.879 176.300 -0.039 0.000 1.113 40 M CA -0.647 54.631 55.300 -0.036 0.000 1.097 40 M CB 0.937 33.503 32.600 -0.056 0.000 1.426 40 M HN -0.183 7.985 8.290 -0.015 0.113 0.488 41 G N -1.535 107.237 108.800 -0.046 0.000 2.255 41 G HA2 -0.246 3.659 3.960 -0.093 0.000 0.239 41 G HA3 -0.246 3.670 3.960 -0.073 0.000 0.239 41 G C -0.220 174.562 174.900 -0.197 0.000 1.083 41 G CA -0.198 44.843 45.100 -0.098 0.000 0.826 41 G HN -0.542 7.568 8.290 -0.021 0.168 0.493 42 I N 1.231 121.656 120.570 -0.241 0.000 2.406 42 I HA -0.161 3.878 4.170 -0.219 0.000 0.293 42 I C -0.972 174.662 176.117 -0.804 0.000 1.101 42 I CA -0.758 60.345 61.300 -0.329 0.000 1.334 42 I CB -1.731 36.193 38.000 -0.126 0.000 1.421 42 I HN -0.039 8.082 8.210 -0.149 0.000 0.513 43 D N 6.931 126.983 120.400 -0.580 0.000 2.433 43 D HA -0.001 4.022 4.640 -1.028 0.000 0.255 43 D C 1.315 177.381 176.300 -0.390 0.000 1.226 43 D CA 0.371 54.007 54.000 -0.606 0.000 1.015 43 D CB 1.903 42.561 40.800 -0.236 0.000 1.091 43 D HN -0.375 7.787 8.370 -0.348 0.000 0.527 44 S N 0.522 116.194 115.700 -0.047 0.000 2.374 44 S HA -0.282 4.313 4.470 0.208 0.000 0.227 44 S C 2.232 176.816 174.600 -0.027 0.000 1.037 44 S CA 3.407 61.665 58.200 0.097 0.000 1.024 44 S CB -0.201 63.083 63.200 0.139 0.000 0.861 44 S HN 0.213 8.548 8.310 0.042 0.000 0.456 45 L N 0.009 121.200 121.223 -0.053 0.000 1.955 45 L HA -0.270 4.042 4.340 -0.047 0.000 0.213 45 L C 1.550 178.364 176.870 -0.093 0.000 1.072 45 L CA 3.535 58.338 54.840 -0.062 0.000 0.755 45 L CB -0.947 41.079 42.059 -0.055 0.000 0.888 45 L HN -0.096 8.096 8.230 -0.050 0.008 0.432 46 S N -2.736 112.892 115.700 -0.121 0.000 2.356 46 S HA -0.391 4.014 4.470 -0.108 0.000 0.223 46 S C 2.065 176.559 174.600 -0.175 0.000 1.032 46 S CA 3.295 61.416 58.200 -0.132 0.000 1.005 46 S CB -0.147 62.976 63.200 -0.129 0.000 0.867 46 S HN -0.044 8.187 8.310 -0.131 0.000 0.449 47 S N 1.470 117.045 115.700 -0.208 0.000 2.419 47 S HA -0.293 3.977 4.470 -0.334 0.000 0.233 47 S C 2.391 176.839 174.600 -0.254 0.000 1.016 47 S CA 3.376 61.417 58.200 -0.266 0.000 0.974 47 S CB -0.387 62.679 63.200 -0.222 0.000 0.786 47 S HN 0.160 8.344 8.310 -0.210 0.000 0.492 48 M N 3.948 123.447 119.600 -0.169 0.000 2.287 48 M HA -0.086 4.305 4.480 -0.148 0.000 0.266 48 M C 1.573 177.787 176.300 -0.144 0.000 1.079 48 M CA 3.187 58.405 55.300 -0.136 0.000 1.146 48 M CB 0.367 32.920 32.600 -0.079 0.000 1.374 48 M HN -0.583 7.502 8.290 -0.138 0.122 0.435 49 V N 0.997 120.827 119.914 -0.140 0.000 2.343 49 V HA -0.651 3.411 4.120 -0.097 0.000 0.247 49 V C 1.900 177.878 176.094 -0.193 0.000 1.051 49 V CA 4.578 66.802 62.300 -0.128 0.000 1.036 49 V CB -0.133 31.631 31.823 -0.098 0.000 0.654 49 V HN -0.116 7.906 8.190 -0.134 0.087 0.451 50 I N -0.577 119.827 120.570 -0.276 0.000 2.099 50 I HA -0.545 3.420 4.170 -0.342 0.000 0.239 50 I C 1.972 177.594 176.117 -0.825 0.000 1.066 50 I CA 4.430 65.453 61.300 -0.461 0.000 1.324 50 I CB -0.510 37.207 38.000 -0.471 0.000 1.037 50 I HN 0.317 8.378 8.210 -0.248 0.000 0.401 51 G N -3.284 105.117 108.800 -0.665 0.000 2.471 51 G HA2 -0.359 2.920 3.960 -1.135 0.000 0.219 51 G HA3 -0.359 3.603 3.960 0.004 0.000 0.219 51 G C 1.272 176.072 174.900 -0.167 0.000 1.125 51 G CA 1.688 46.504 45.100 -0.474 0.000 0.775 51 G HN -0.557 7.454 8.290 -0.465 0.000 0.548 52 S N 2.185 117.797 115.700 -0.146 0.000 2.355 52 S HA -0.327 4.143 4.470 -0.001 0.000 0.222 52 S C 1.828 176.419 174.600 -0.015 0.000 1.031 52 S CA 3.390 61.562 58.200 -0.047 0.000 0.993 52 S CB 0.041 63.212 63.200 -0.049 0.000 0.859 52 S HN -0.247 7.831 8.310 -0.195 0.115 0.453 53 R N 0.507 120.973 120.500 -0.058 0.000 2.120 53 R HA -0.271 4.167 4.340 0.033 -0.079 0.234 53 R C 2.873 179.276 176.300 0.171 0.000 1.123 53 R CA 3.230 59.347 56.100 0.028 0.000 0.975 53 R CB -0.438 29.867 30.300 0.009 0.000 0.866 53 R HN 0.055 8.240 8.270 -0.142 0.000 0.446 54 F N -1.532 118.421 119.950 0.006 0.000 2.120 54 F HA -0.274 4.248 4.527 -0.008 0.000 0.300 54 F C 2.171 177.961 175.800 -0.017 0.000 1.095 54 F CA 1.830 59.824 58.000 -0.010 0.000 1.249 54 F CB -1.182 37.800 39.000 -0.030 0.000 0.995 54 F HN -0.042 8.150 8.300 -0.011 0.101 0.480 55 R N -1.812 118.800 120.500 0.188 0.000 2.100 55 R HA -0.088 4.555 4.340 0.082 -0.253 0.220 55 R C 2.731 179.071 176.300 0.066 0.000 1.091 55 R CA 3.002 59.160 56.100 0.096 0.000 0.986 55 R CB 0.289 30.631 30.300 0.070 0.000 0.888 55 R HN -0.312 7.927 8.270 0.173 0.135 0.444 56 E N -1.302 118.937 120.200 0.064 0.000 2.057 56 E HA -0.163 4.208 4.350 0.034 0.000 0.190 56 E C 1.777 178.404 176.600 0.045 0.000 0.969 56 E CA 2.283 58.709 56.400 0.043 0.000 0.812 56 E CB 0.109 29.828 29.700 0.031 0.000 0.777 56 E HN -0.380 7.935 8.360 0.076 0.090 0.455 57 D N -1.404 119.032 120.400 0.061 0.000 2.162 57 D HA -0.124 4.540 4.640 0.040 0.000 0.205 57 D C 1.579 177.911 176.300 0.053 0.000 0.964 57 D CA 2.616 56.650 54.000 0.055 0.000 0.847 57 D CB 0.748 41.588 40.800 0.067 0.000 0.988 57 D HN -0.144 8.160 8.370 0.077 0.112 0.480 58 L N -3.577 117.687 121.223 0.069 0.000 2.357 58 L HA 0.106 4.460 4.340 0.024 0.000 0.211 58 L C 0.397 177.276 176.870 0.016 0.000 1.075 58 L CA -0.017 54.844 54.840 0.035 0.000 0.830 58 L CB 1.256 43.327 42.059 0.020 0.000 0.996 58 L HN -0.517 7.775 8.230 0.104 0.000 0.467 59 G N -2.695 106.123 108.800 0.031 0.000 2.203 59 G HA2 -0.336 3.853 3.960 0.025 0.000 0.231 59 G HA3 -0.336 3.629 3.960 0.008 0.000 0.231 59 G C -0.654 174.247 174.900 0.001 0.000 1.058 59 G CA -0.288 44.822 45.100 0.017 0.000 0.781 59 G HN -0.464 7.786 8.290 0.058 0.074 0.496 60 L N -1.004 120.222 121.223 0.005 0.000 2.305 60 L HA 0.063 4.373 4.340 -0.050 0.000 0.281 60 L C 0.520 177.384 176.870 -0.009 0.000 1.085 60 L CA -0.301 54.520 54.840 -0.030 0.000 0.813 60 L CB 0.368 42.373 42.059 -0.089 0.000 1.157 60 L HN 0.129 8.257 8.230 0.039 0.125 0.436 61 D N 5.323 125.710 120.400 -0.023 0.000 3.038 61 D HA 0.012 4.653 4.640 0.002 0.000 0.243 61 D C -0.304 175.981 176.300 -0.024 0.000 1.245 61 D CA 0.494 54.487 54.000 -0.012 0.000 0.871 61 D CB -1.406 39.389 40.800 -0.009 0.000 1.089 61 D HN 0.307 8.657 8.370 -0.034 0.000 0.464 62 L N -0.405 120.788 121.223 -0.050 0.000 1.976 62 L HA -0.152 4.115 4.340 -0.121 0.000 0.209 62 L C 0.617 177.453 176.870 -0.057 0.000 1.071 62 L CA 1.352 56.115 54.840 -0.128 0.000 0.746 62 L CB 0.343 42.226 42.059 -0.294 0.000 0.890 62 L HN -0.381 7.729 8.230 -0.030 0.102 0.432 63 G N -5.697 103.105 108.800 0.003 0.000 2.338 63 G HA2 0.074 4.067 3.960 0.055 0.000 0.295 63 G HA3 0.074 4.099 3.960 0.108 0.000 0.295 63 G C -2.213 172.739 174.900 0.086 0.000 1.461 63 G CA -0.022 45.118 45.100 0.068 0.000 0.817 63 G HN -0.564 7.732 8.290 0.009 0.000 0.556 64 P HA 0.065 4.515 4.420 0.051 0.000 0.219 64 P C -0.253 177.086 177.300 0.065 0.000 1.154 64 P CA 1.304 64.440 63.100 0.060 0.000 0.826 64 P CB 0.662 32.389 31.700 0.044 0.000 0.795 65 E N -1.958 118.291 120.200 0.082 0.000 3.858 65 E HA 0.197 4.568 4.350 0.036 0.000 0.208 65 E C -1.654 174.990 176.600 0.073 0.000 1.041 65 E CA -1.209 55.224 56.400 0.056 0.000 1.368 65 E CB -0.776 28.941 29.700 0.029 0.000 1.176 65 E HN -0.175 8.245 8.360 0.100 0.000 0.448 66 F N 3.568 123.489 119.950 -0.048 0.000 2.494 66 F HA -0.052 4.432 4.527 -0.072 0.000 0.369 66 F C -1.721 173.998 175.800 -0.135 0.000 1.098 66 F CA 0.043 57.992 58.000 -0.085 0.000 1.154 66 F CB 0.370 39.323 39.000 -0.078 0.000 1.103 66 F HN -0.432 8.010 8.300 0.236 0.000 0.549 67 S N 7.154 122.489 115.700 -0.609 0.000 2.478 67 S HA 0.368 4.747 4.470 -0.448 -0.178 0.312 67 S C -0.164 174.026 174.600 -0.683 0.000 1.094 67 S CA -1.916 55.978 58.200 -0.509 0.000 1.081 67 S CB 2.643 65.712 63.200 -0.218 0.000 1.007 67 S HN 0.069 8.060 8.310 -0.530 0.000 0.475 68 L N 2.834 123.676 121.223 -0.636 0.000 2.610 68 L HA -0.097 3.824 4.340 -0.699 0.000 0.232 68 L C -0.157 176.571 176.870 -0.237 0.000 1.149 68 L CA 1.471 55.949 54.840 -0.603 0.000 0.872 68 L CB -0.253 41.301 42.059 -0.843 0.000 0.992 68 L HN -0.194 7.701 8.230 -0.559 0.000 0.447 69 F N -2.466 117.297 119.950 -0.311 0.000 2.698 69 F HA -0.043 4.413 4.527 -0.118 0.000 0.295 69 F C -0.190 175.532 175.800 -0.130 0.000 1.124 69 F CA -0.216 57.683 58.000 -0.168 0.000 1.426 69 F CB 0.810 39.727 39.000 -0.138 0.000 1.120 69 F HN -0.532 7.612 8.300 -0.084 0.106 0.583 70 I N -2.716 117.801 120.570 -0.087 0.000 4.578 70 I HA -0.088 3.991 4.170 -0.152 0.000 0.312 70 I C 0.080 176.137 176.117 -0.099 0.000 1.224 70 I CA 0.966 62.182 61.300 -0.140 0.000 1.318 70 I CB 2.343 40.243 38.000 -0.167 0.000 1.388 70 I HN -0.706 7.383 8.210 -0.134 0.041 0.461 71 D N 0.243 120.538 120.400 -0.176 0.000 2.349 71 D HA 0.039 4.684 4.640 0.008 0.000 0.214 71 D C -0.751 175.494 176.300 -0.092 0.000 1.063 71 D CA 1.193 55.121 54.000 -0.121 0.000 0.847 71 D CB 1.259 41.924 40.800 -0.225 0.000 0.933 71 D HN -0.028 8.178 8.370 -0.274 0.000 0.513 72 C N -4.657 114.558 119.300 -0.141 0.000 3.173 72 C HA 0.288 4.808 4.460 0.099 0.000 0.310 72 C C -1.964 173.065 174.990 0.065 0.000 1.306 72 C CA -1.824 57.174 59.018 -0.033 0.000 1.426 72 C CB 3.738 31.368 27.740 -0.183 0.000 1.800 72 C HN -0.437 7.624 8.230 -0.164 0.070 0.470 73 T N -3.511 111.152 114.554 0.182 0.000 3.400 73 T HA 0.120 4.596 4.350 0.210 0.000 0.228 73 T C -0.756 174.135 174.700 0.317 0.000 0.992 73 T CA 0.840 63.070 62.100 0.217 0.000 1.222 73 T CB 0.520 69.476 68.868 0.145 0.000 1.236 73 T HN -0.155 8.210 8.240 0.208 0.000 0.357 74 T N -1.397 113.299 114.554 0.237 0.000 2.867 74 T HA 0.214 4.681 4.350 0.053 -0.086 0.286 74 T C 1.631 176.469 174.700 0.228 0.000 1.022 74 T CA -1.128 61.059 62.100 0.146 0.000 0.933 74 T CB 1.910 70.824 68.868 0.076 0.000 1.280 74 T HN -0.671 7.688 8.240 0.198 0.000 0.566 75 V N 0.038 119.977 119.914 0.042 0.000 2.407 75 V HA -0.256 4.070 4.120 0.345 0.000 0.245 75 V C 1.663 177.877 176.094 0.200 0.000 1.041 75 V CA 4.022 66.393 62.300 0.120 0.000 1.040 75 V CB -0.339 31.456 31.823 -0.047 0.000 0.671 75 V HN -0.084 8.082 8.190 -0.041 0.000 0.455 76 R N 0.150 120.726 120.500 0.128 0.000 2.127 76 R HA -0.408 4.002 4.340 0.116 0.000 0.238 76 R C 1.368 177.772 176.300 0.172 0.000 1.134 76 R CA 3.198 59.373 56.100 0.125 0.000 0.975 76 R CB -0.464 29.887 30.300 0.084 0.000 0.865 76 R HN -0.008 8.312 8.270 0.083 0.000 0.447 77 A N -1.413 121.532 122.820 0.208 0.000 1.940 77 A HA -0.237 4.219 4.320 0.227 0.000 0.219 77 A C 2.226 180.014 177.584 0.339 0.000 1.176 77 A CA 2.820 55.012 52.037 0.257 0.000 0.631 77 A CB -0.872 18.280 19.000 0.254 0.000 0.814 77 A HN -0.432 7.819 8.150 0.195 0.016 0.446 78 L N -2.153 119.267 121.223 0.328 0.000 2.072 78 L HA -0.311 4.234 4.340 0.341 0.000 0.205 78 L C 1.766 178.801 176.870 0.274 0.000 1.079 78 L CA 2.334 57.370 54.840 0.327 0.000 0.752 78 L CB 0.096 42.362 42.059 0.345 0.000 0.906 78 L HN -0.578 7.739 8.230 0.341 0.117 0.436 79 K N -1.130 119.399 120.400 0.214 0.000 1.987 79 K HA -0.390 3.993 4.320 0.104 0.000 0.216 79 K C 2.645 179.323 176.600 0.129 0.000 1.051 79 K CA 2.990 59.359 56.287 0.138 0.000 0.942 79 K CB -0.830 31.737 32.500 0.111 0.000 0.722 79 K HN -0.504 7.818 8.250 0.228 0.064 0.444 80 D N -1.909 118.575 120.400 0.140 0.000 2.149 80 D HA -0.258 4.420 4.640 0.063 0.000 0.198 80 D C 1.860 178.229 176.300 0.115 0.000 0.990 80 D CA 2.923 56.984 54.000 0.101 0.000 0.839 80 D CB -0.010 40.841 40.800 0.084 0.000 0.948 80 D HN -0.086 8.375 8.370 0.150 0.000 0.460 81 F N -0.078 119.908 119.950 0.060 0.000 2.154 81 F HA -0.407 4.155 4.527 0.058 0.000 0.301 81 F C 0.951 176.743 175.800 -0.014 0.000 1.087 81 F CA 3.161 61.195 58.000 0.056 0.000 1.274 81 F CB 0.161 39.245 39.000 0.140 0.000 1.009 81 F HN -0.716 7.709 8.300 0.361 0.092 0.485 82 M N -4.210 115.515 119.600 0.209 0.000 2.149 82 M HA -0.447 4.058 4.480 0.042 0.000 0.261 82 M C 1.781 178.083 176.300 0.003 0.000 1.064 82 M CA 3.537 58.869 55.300 0.053 0.000 1.102 82 M CB -0.095 32.491 32.600 -0.022 0.000 1.369 82 M HN -0.650 7.761 8.290 0.222 0.013 0.408 83 L N -4.543 116.679 121.223 -0.002 0.000 2.221 83 L HA -0.032 4.367 4.340 -0.031 -0.077 0.202 83 L C 1.272 178.108 176.870 -0.057 0.000 1.074 83 L CA 0.828 55.652 54.840 -0.027 0.000 0.795 83 L CB 0.723 42.772 42.059 -0.017 0.000 0.960 83 L HN -0.475 7.656 8.230 0.023 0.113 0.458 84 G N -3.112 105.638 108.800 -0.082 0.000 2.255 84 G HA2 -0.319 3.510 3.960 -0.218 0.000 0.239 84 G HA3 -0.319 3.550 3.960 -0.152 0.000 0.239 84 G C 0.472 175.318 174.900 -0.089 0.000 1.083 84 G CA 0.220 45.235 45.100 -0.141 0.000 0.826 84 G HN 0.483 8.624 8.290 -0.053 0.117 0.493 85 S N 0.045 115.712 115.700 -0.055 0.000 2.605 85 S HA 0.132 4.580 4.470 -0.037 0.000 0.217 85 S C 0.663 175.245 174.600 -0.029 0.000 0.958 85 S CA 0.242 58.421 58.200 -0.034 0.000 0.919 85 S CB -0.534 62.657 63.200 -0.016 0.000 0.780 85 S HN -0.346 8.099 8.310 -0.044 -0.161 0.507 86 G N 0.163 108.937 108.800 -0.043 0.000 2.656 86 G HA2 0.072 4.022 3.960 -0.017 0.000 0.211 86 G HA3 0.072 4.014 3.960 -0.031 0.000 0.211 86 G C -0.673 174.201 174.900 -0.042 0.000 1.137 86 G CA -0.165 44.916 45.100 -0.033 0.000 0.802 86 G HN -0.490 7.743 8.290 -0.065 0.018 0.527 87 D N -0.766 119.594 120.400 -0.066 0.000 2.708 87 D HA -0.403 4.189 4.640 -0.081 0.000 0.236 87 D C -0.221 176.047 176.300 -0.054 0.000 1.146 87 D CA 0.464 54.426 54.000 -0.063 0.000 0.662 87 D CB -0.453 40.322 40.800 -0.041 0.000 1.059 87 D HN -0.565 7.755 8.370 -0.084 0.000 0.428 88 A N -1.396 121.385 122.820 -0.066 0.000 2.067 88 A HA -0.037 4.269 4.320 -0.024 0.000 0.217 88 A C 0.226 177.787 177.584 -0.039 0.000 1.156 88 A CA 1.517 53.529 52.037 -0.041 0.000 0.683 88 A CB 0.300 19.282 19.000 -0.029 0.000 0.808 88 A HN 0.255 8.338 8.150 -0.094 0.011 0.455 89 G N 0.000 108.761 108.800 -0.065 0.000 5.446 89 G HA2 0.000 nan 3.960 nan 0.000 0.244 89 G HA3 0.000 3.943 3.960 -0.029 0.000 0.244 89 G CA 0.000 45.073 45.100 -0.046 0.000 0.502 89 G HN 0.000 8.194 8.290 -0.098 0.037 0.925