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 2k39_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGG 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 M HA 0.000 4.476 4.480 -0.007 0.000 0.000 1 M C 0.000 176.286 176.300 -0.023 0.000 0.000 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.000 1 M CB 0.000 32.587 32.600 -0.022 0.000 0.000 2 Q N 7.380 127.174 119.800 -0.009 0.000 2.313 2 Q HA 0.031 4.322 4.340 -0.082 0.000 0.266 2 Q C -1.475 174.531 176.000 0.010 0.000 0.989 2 Q CA 0.672 56.459 55.803 -0.026 0.000 0.890 2 Q CB 1.303 30.046 28.738 0.008 0.000 1.200 2 Q HN 0.369 8.646 8.270 0.010 0.000 0.396 3 I N -1.813 118.732 120.570 -0.042 0.000 2.934 3 I HA 0.574 4.835 4.170 0.151 0.000 0.306 3 I C -2.234 173.841 176.117 -0.070 0.000 1.110 3 I CA -1.858 59.457 61.300 0.024 0.000 1.019 3 I CB 3.984 41.964 38.000 -0.033 0.000 1.227 3 I HN -0.123 8.006 8.210 -0.135 0.000 0.434 4 F N 0.479 120.407 119.950 -0.036 0.000 2.561 4 F HA 0.783 5.433 4.527 -0.020 -0.135 0.321 4 F C -0.533 175.245 175.800 -0.036 0.000 1.065 4 F CA -1.853 56.133 58.000 -0.023 0.000 0.934 4 F CB 3.860 42.856 39.000 -0.006 0.000 1.215 4 F HN -0.014 8.445 8.300 0.264 0.000 0.471 5 V N 0.346 120.343 119.914 0.139 0.000 2.709 5 V HA 0.443 4.796 4.120 0.043 -0.207 0.308 5 V C -1.879 174.279 176.094 0.106 0.000 1.062 5 V CA -1.793 60.551 62.300 0.073 0.000 0.901 5 V CB 3.639 35.475 31.823 0.021 0.000 1.003 5 V HN 0.930 9.224 8.190 0.172 0.000 0.425 6 K N 6.968 127.424 120.400 0.093 0.000 2.240 6 K HA 0.415 4.800 4.320 0.109 0.000 0.271 6 K C -0.966 175.694 176.600 0.099 0.000 1.018 6 K CA -1.386 54.967 56.287 0.111 0.000 0.874 6 K CB 2.284 34.872 32.500 0.145 0.000 1.098 6 K HN 1.103 9.269 8.250 0.055 0.117 0.458 7 T N 8.143 122.742 114.554 0.075 0.000 2.837 7 T HA 0.262 4.647 4.350 0.058 0.000 0.285 7 T C 1.445 176.177 174.700 0.053 0.000 0.984 7 T CA -0.164 61.971 62.100 0.058 0.000 1.049 7 T CB 1.376 70.269 68.868 0.042 0.000 0.947 7 T HN 0.297 8.580 8.240 0.071 0.000 0.472 8 L N 5.636 126.887 121.223 0.047 0.000 2.149 8 L HA -0.463 3.898 4.340 0.036 0.000 0.223 8 L C 0.960 177.845 176.870 0.026 0.000 1.089 8 L CA 3.408 58.268 54.840 0.033 0.000 0.800 8 L CB -0.637 41.438 42.059 0.026 0.000 0.897 8 L HN 0.591 8.851 8.230 0.050 0.000 0.443 9 T N -8.079 106.491 114.554 0.026 0.000 3.067 9 T HA -0.112 4.248 4.350 0.017 0.000 0.261 9 T C 1.190 175.903 174.700 0.023 0.000 1.110 9 T CA 0.448 62.560 62.100 0.021 0.000 1.113 9 T CB 0.429 69.309 68.868 0.020 0.000 0.917 9 T HN -0.587 7.624 8.240 0.029 0.046 0.499 10 G N 3.009 111.827 108.800 0.031 0.000 2.192 10 G HA2 -0.332 3.650 3.960 0.037 0.000 0.193 10 G HA3 -0.332 3.644 3.960 0.026 0.000 0.193 10 G C -1.770 173.154 174.900 0.039 0.000 0.999 10 G CA -0.442 44.678 45.100 0.032 0.000 0.659 10 G HN 0.352 8.490 8.290 0.036 0.174 0.503 11 K N 2.002 122.426 120.400 0.040 0.000 2.276 11 K HA 0.118 4.462 4.320 0.041 0.000 0.283 11 K C -1.226 175.409 176.600 0.059 0.000 1.044 11 K CA -0.330 55.983 56.287 0.043 0.000 0.944 11 K CB 0.781 33.300 32.500 0.031 0.000 1.012 11 K HN -0.756 7.515 8.250 0.036 0.000 0.472 12 T N 6.488 121.086 114.554 0.073 0.000 2.771 12 T HA 0.372 4.925 4.350 0.136 -0.121 0.281 12 T C -0.625 174.124 174.700 0.082 0.000 0.982 12 T CA 0.062 62.233 62.100 0.119 0.000 0.978 12 T CB 0.701 69.667 68.868 0.162 0.000 0.930 12 T HN 0.099 8.377 8.240 0.063 0.000 0.447 13 I N 7.046 127.654 120.570 0.063 0.000 2.545 13 I HA 0.241 4.388 4.170 -0.038 0.000 0.292 13 I C -2.122 173.924 176.117 -0.119 0.000 1.040 13 I CA -0.685 60.603 61.300 -0.021 0.000 1.068 13 I CB 3.864 41.858 38.000 -0.010 0.000 1.251 13 I HN 0.851 9.126 8.210 0.108 0.000 0.424 14 T N 5.510 119.914 114.554 -0.250 0.000 2.893 14 T HA 0.584 4.808 4.350 -0.465 -0.153 0.291 14 T C -1.357 173.176 174.700 -0.278 0.000 1.028 14 T CA -1.667 60.151 62.100 -0.470 0.000 0.995 14 T CB 1.359 69.585 68.868 -1.071 0.000 1.051 14 T HN 0.029 8.161 8.240 -0.181 0.000 0.470 15 L N 5.580 126.659 121.223 -0.240 0.000 2.470 15 L HA 0.329 4.591 4.340 -0.129 0.000 0.268 15 L C -1.428 175.362 176.870 -0.133 0.000 0.964 15 L CA -0.373 54.379 54.840 -0.147 0.000 0.839 15 L CB 4.218 46.217 42.059 -0.100 0.000 1.276 15 L HN 0.273 8.332 8.230 -0.286 0.000 0.403 16 E N 3.528 123.666 120.200 -0.103 0.000 2.257 16 E HA 0.002 4.439 4.350 -0.075 -0.132 0.278 16 E C -0.210 176.356 176.600 -0.057 0.000 1.049 16 E CA 0.039 56.396 56.400 -0.073 0.000 0.876 16 E CB -0.527 29.138 29.700 -0.060 0.000 1.035 16 E HN 0.242 8.546 8.360 -0.093 0.000 0.419 17 V N -0.119 119.765 119.914 -0.049 0.000 3.167 17 V HA 0.412 4.511 4.120 -0.036 0.000 0.310 17 V C -1.255 174.819 176.094 -0.032 0.000 1.207 17 V CA -3.524 58.752 62.300 -0.040 0.000 1.059 17 V CB 2.999 34.795 31.823 -0.045 0.000 1.079 17 V HN 0.362 8.523 8.190 -0.049 0.000 0.446 18 E N -0.191 119.993 120.200 -0.027 0.000 2.212 18 E HA 0.474 4.812 4.350 -0.021 0.000 0.270 18 E C -0.852 175.733 176.600 -0.024 0.000 0.956 18 E CA -3.500 52.887 56.400 -0.023 0.000 0.825 18 E CB 0.691 30.380 29.700 -0.018 0.000 1.167 18 E HN -0.198 8.401 8.360 -0.026 -0.254 0.400 19 P HA -0.016 4.386 4.420 -0.030 0.000 0.222 19 P C 0.453 177.742 177.300 -0.019 0.000 1.153 19 P CA 2.206 65.292 63.100 -0.024 0.000 0.798 19 P CB 0.566 32.252 31.700 -0.023 0.000 0.796 20 S N -3.559 112.131 115.700 -0.017 0.000 2.481 20 S HA -0.205 4.253 4.470 -0.019 0.000 0.231 20 S C -0.577 174.016 174.600 -0.011 0.000 0.996 20 S CA 1.782 59.972 58.200 -0.016 0.000 0.942 20 S CB -0.248 62.943 63.200 -0.015 0.000 0.768 20 S HN -0.180 8.120 8.310 -0.017 0.000 0.520 21 D N 2.366 122.760 120.400 -0.010 0.000 2.425 21 D HA 0.050 4.687 4.640 -0.005 0.000 0.247 21 D C -0.338 175.966 176.300 0.006 0.000 1.147 21 D CA 0.926 54.923 54.000 -0.005 0.000 0.879 21 D CB 0.468 41.262 40.800 -0.009 0.000 1.179 21 D HN -0.854 7.450 8.370 -0.013 0.058 0.456 22 T N -1.175 113.386 114.554 0.011 0.000 2.923 22 T HA -0.263 4.237 4.350 0.034 -0.129 0.320 22 T C 1.465 176.186 174.700 0.036 0.000 1.074 22 T CA 0.967 63.083 62.100 0.027 0.000 1.131 22 T CB 0.627 69.508 68.868 0.022 0.000 1.058 22 T HN 0.210 8.453 8.240 0.004 0.000 0.535 23 I N 2.739 123.348 120.570 0.064 0.000 2.315 23 I HA -0.409 3.780 4.170 0.032 0.000 0.248 23 I C 1.628 177.762 176.117 0.028 0.000 1.117 23 I CA 1.559 62.890 61.300 0.052 0.000 1.404 23 I CB -1.452 36.602 38.000 0.090 0.000 1.071 23 I HN -0.288 7.977 8.210 0.091 0.000 0.419 24 E N -0.489 119.729 120.200 0.030 0.000 2.130 24 E HA -0.459 3.901 4.350 0.017 0.000 0.196 24 E C 2.089 178.695 176.600 0.010 0.000 0.998 24 E CA 3.322 59.733 56.400 0.020 0.000 0.806 24 E CB -0.476 29.237 29.700 0.023 0.000 0.738 24 E HN 0.256 8.642 8.360 0.044 0.000 0.459 25 N N -0.958 117.747 118.700 0.008 0.000 2.061 25 N HA -0.253 4.487 4.740 0.000 0.000 0.193 25 N C 1.895 177.402 175.510 -0.004 0.000 1.030 25 N CA 3.250 56.300 53.050 0.001 0.000 0.856 25 N CB 0.111 38.597 38.487 -0.002 0.000 1.023 25 N HN -0.650 7.704 8.380 0.013 0.034 0.424 26 V N -1.086 118.824 119.914 -0.006 0.000 3.217 26 V HA -0.260 3.849 4.120 -0.018 0.000 0.264 26 V C 1.758 177.846 176.094 -0.012 0.000 1.135 26 V CA 2.617 64.908 62.300 -0.014 0.000 1.142 26 V CB -0.918 30.893 31.823 -0.019 0.000 0.754 26 V HN -0.584 7.605 8.190 -0.002 0.000 0.484 27 K N -0.284 120.114 120.400 -0.005 0.000 2.167 27 K HA -0.136 4.343 4.320 -0.004 -0.162 0.203 27 K C 1.434 178.032 176.600 -0.003 0.000 1.052 27 K CA 2.824 59.109 56.287 -0.002 0.000 0.956 27 K CB -0.187 32.315 32.500 0.003 0.000 0.735 27 K HN -0.656 7.568 8.250 -0.001 0.026 0.451 28 A N -1.109 121.709 122.820 -0.003 0.000 2.030 28 A HA -0.004 4.315 4.320 -0.002 0.000 0.215 28 A C 1.121 178.700 177.584 -0.008 0.000 1.164 28 A CA 2.040 54.075 52.037 -0.004 0.000 0.697 28 A CB 0.023 19.022 19.000 -0.003 0.000 0.827 28 A HN -0.645 7.504 8.150 -0.001 0.000 0.457 29 K N -0.708 119.685 120.400 -0.011 0.000 2.147 29 K HA -0.293 4.017 4.320 -0.016 0.000 0.205 29 K C 2.325 178.915 176.600 -0.017 0.000 1.049 29 K CA 3.274 59.551 56.287 -0.016 0.000 0.936 29 K CB -0.189 32.298 32.500 -0.022 0.000 0.722 29 K HN 0.113 8.357 8.250 -0.011 0.000 0.446 30 I N -1.451 119.110 120.570 -0.015 0.000 2.493 30 I HA -0.436 3.724 4.170 -0.017 0.000 0.254 30 I C 1.411 177.523 176.117 -0.009 0.000 1.160 30 I CA 3.193 64.485 61.300 -0.013 0.000 1.445 30 I CB -0.289 37.705 38.000 -0.010 0.000 1.086 30 I HN -0.538 7.555 8.210 -0.013 0.109 0.433 31 Q N 1.306 121.102 119.800 -0.007 0.000 2.123 31 Q HA -0.342 4.086 4.340 -0.003 -0.091 0.199 31 Q C 2.021 178.017 176.000 -0.006 0.000 0.966 31 Q CA 3.040 58.840 55.803 -0.005 0.000 0.845 31 Q CB -0.074 28.662 28.738 -0.003 0.000 0.907 31 Q HN -0.122 7.967 8.270 -0.007 0.177 0.439 32 D N -0.416 119.979 120.400 -0.008 0.000 2.116 32 D HA -0.253 4.382 4.640 -0.008 0.000 0.193 32 D C 2.043 178.336 176.300 -0.011 0.000 0.998 32 D CA 2.790 56.784 54.000 -0.010 0.000 0.836 32 D CB 0.090 40.883 40.800 -0.012 0.000 0.951 32 D HN -0.222 8.143 8.370 -0.009 0.000 0.449 33 K N -3.550 116.842 120.400 -0.014 0.000 2.166 33 K HA 0.046 4.356 4.320 -0.017 0.000 0.201 33 K C 0.977 177.570 176.600 -0.012 0.000 1.052 33 K CA 1.424 57.702 56.287 -0.016 0.000 0.969 33 K CB 0.896 33.383 32.500 -0.023 0.000 0.761 33 K HN -0.394 7.761 8.250 -0.014 0.086 0.459 34 E N -5.696 114.498 120.200 -0.009 0.000 2.633 34 E HA 0.150 4.496 4.350 -0.005 0.000 0.222 34 E C 0.297 176.895 176.600 -0.003 0.000 0.899 34 E CA -0.278 56.119 56.400 -0.006 0.000 1.292 34 E CB 3.251 32.948 29.700 -0.005 0.000 1.257 34 E HN -0.094 8.137 8.360 -0.010 0.123 0.626 35 G N -0.887 107.911 108.800 -0.003 0.000 2.168 35 G HA2 -0.376 3.669 3.960 -0.002 0.000 0.197 35 G HA3 -0.376 3.584 3.960 -0.001 0.000 0.197 35 G C -0.729 174.171 174.900 -0.000 0.000 0.997 35 G CA 0.152 45.251 45.100 -0.002 0.000 0.658 35 G HN -0.289 7.998 8.290 -0.005 0.000 0.513 36 I N 2.195 122.765 120.570 0.000 0.000 2.359 36 I HA 0.322 4.494 4.170 0.003 0.000 0.294 36 I C -1.900 174.218 176.117 0.002 0.000 0.987 36 I CA -3.288 58.014 61.300 0.002 0.000 1.225 36 I CB 1.251 39.253 38.000 0.003 0.000 1.366 36 I HN -0.697 7.513 8.210 -0.001 0.000 0.466 37 P HA 0.411 4.832 4.420 0.002 0.000 0.277 37 P C -1.267 176.035 177.300 0.004 0.000 1.240 37 P CA -1.937 61.165 63.100 0.003 0.000 0.798 37 P CB -0.586 31.116 31.700 0.003 0.000 0.979 38 P HA -0.294 4.129 4.420 0.005 0.000 0.216 38 P C 1.483 178.788 177.300 0.007 0.000 1.154 38 P CA 2.600 65.704 63.100 0.006 0.000 0.865 38 P CB 0.077 31.781 31.700 0.006 0.000 0.789 39 D N -4.394 116.010 120.400 0.007 0.000 2.123 39 D HA -0.238 4.407 4.640 0.009 0.000 0.196 39 D C 0.918 177.223 176.300 0.008 0.000 0.992 39 D CA 2.482 56.487 54.000 0.008 0.000 0.833 39 D CB -0.264 40.540 40.800 0.007 0.000 0.954 39 D HN 0.257 8.608 8.370 0.006 0.023 0.455 40 Q N -4.202 115.603 119.800 0.008 0.000 2.282 40 Q HA 0.174 4.519 4.340 0.008 0.000 0.206 40 Q C -0.988 175.018 176.000 0.010 0.000 0.878 40 Q CA -0.672 55.136 55.803 0.008 0.000 0.944 40 Q CB 0.594 29.336 28.738 0.007 0.000 1.100 40 Q HN -0.107 8.168 8.270 0.007 0.000 0.509 41 Q N 1.347 121.153 119.800 0.010 0.000 2.278 41 Q HA 0.318 4.818 4.340 0.013 -0.153 0.257 41 Q C -1.732 174.275 176.000 0.012 0.000 0.928 41 Q CA -0.612 55.197 55.803 0.011 0.000 0.932 41 Q CB 1.887 30.630 28.738 0.009 0.000 1.221 41 Q HN -0.760 7.349 8.270 0.009 0.166 0.434 42 R N 6.383 126.891 120.500 0.014 0.000 2.534 42 R HA 0.319 4.665 4.340 0.009 0.000 0.301 42 R C -2.520 173.791 176.300 0.018 0.000 0.961 42 R CA -0.975 55.133 56.100 0.014 0.000 0.871 42 R CB 3.209 33.517 30.300 0.013 0.000 1.170 42 R HN 0.009 8.290 8.270 0.018 0.000 0.446 43 L N 4.692 125.919 121.223 0.007 0.000 2.330 43 L HA 0.984 5.522 4.340 0.028 -0.182 0.271 43 L C -1.226 175.652 176.870 0.014 0.000 1.013 43 L CA -1.554 53.291 54.840 0.008 0.000 0.816 43 L CB 3.263 45.312 42.059 -0.016 0.000 1.287 43 L HN 0.487 8.715 8.230 -0.004 0.000 0.435 44 I N -1.719 118.887 120.570 0.059 0.000 2.498 44 I HA 0.768 5.184 4.170 0.065 -0.207 0.290 44 I C -1.666 174.515 176.117 0.106 0.000 1.032 44 I CA -1.323 60.066 61.300 0.148 0.000 1.073 44 I CB 3.210 41.379 38.000 0.282 0.000 1.251 44 I HN 0.791 9.035 8.210 0.057 0.000 0.426 45 F N 7.695 127.618 119.950 -0.045 0.000 2.617 45 F HA 0.446 4.912 4.527 -0.101 0.000 0.325 45 F C -1.250 174.569 175.800 0.031 0.000 1.179 45 F CA -0.927 57.042 58.000 -0.052 0.000 0.965 45 F CB 3.621 42.546 39.000 -0.125 0.000 1.232 45 F HN 0.109 8.453 8.300 0.073 0.000 0.461 46 A N 7.683 130.073 122.820 -0.717 0.000 2.905 46 A HA -0.333 3.719 4.320 -0.446 0.000 0.260 46 A C -0.521 176.939 177.584 -0.208 0.000 1.398 46 A CA 0.905 52.625 52.037 -0.529 0.000 0.840 46 A CB -1.920 16.695 19.000 -0.642 0.000 1.059 46 A HN 0.976 8.736 8.150 -0.649 0.000 0.647 47 G N -5.498 103.234 108.800 -0.113 0.000 2.254 47 G HA2 -0.272 3.646 3.960 -0.069 0.000 0.225 47 G HA3 -0.272 3.643 3.960 -0.076 0.000 0.225 47 G C -0.556 174.323 174.900 -0.035 0.000 1.003 47 G CA -0.276 44.782 45.100 -0.070 0.000 0.622 47 G HN 0.165 8.402 8.290 -0.061 0.016 0.507 48 K N 2.898 123.278 120.400 -0.034 0.000 2.143 48 K HA 0.218 4.533 4.320 -0.008 0.000 0.272 48 K C -0.797 175.787 176.600 -0.027 0.000 1.001 48 K CA -1.116 55.159 56.287 -0.020 0.000 0.915 48 K CB 0.922 33.413 32.500 -0.016 0.000 1.047 48 K HN -0.438 7.603 8.250 -0.060 0.173 0.458 49 Q N 2.154 121.942 119.800 -0.020 0.000 2.332 49 Q HA 0.018 4.484 4.340 -0.022 -0.140 0.263 49 Q C -0.624 175.325 176.000 -0.084 0.000 0.979 49 Q CA 0.287 56.072 55.803 -0.029 0.000 0.885 49 Q CB 0.577 29.312 28.738 -0.004 0.000 1.218 49 Q HN 0.279 8.545 8.270 -0.007 0.000 0.405 50 L N 3.987 125.128 121.223 -0.137 0.000 2.322 50 L HA 0.196 4.257 4.340 -0.466 0.000 0.279 50 L C -0.589 176.253 176.870 -0.048 0.000 1.036 50 L CA -0.624 54.048 54.840 -0.281 0.000 0.807 50 L CB 1.078 42.910 42.059 -0.378 0.000 1.226 50 L HN 0.299 8.469 8.230 -0.100 0.000 0.433 51 E N 1.277 121.538 120.200 0.101 0.000 2.336 51 E HA 0.227 4.620 4.350 0.071 0.000 0.267 51 E C -1.359 175.329 176.600 0.147 0.000 0.906 51 E CA -2.149 54.327 56.400 0.126 0.000 0.781 51 E CB 3.017 32.803 29.700 0.144 0.000 1.261 51 E HN 0.202 8.728 8.360 0.277 0.000 0.436 52 D N 0.754 121.208 120.400 0.091 0.000 2.472 52 D HA -0.266 4.417 4.640 0.072 0.000 0.237 52 D C 0.246 176.588 176.300 0.071 0.000 1.141 52 D CA 1.303 55.345 54.000 0.071 0.000 0.875 52 D CB 0.236 41.063 40.800 0.045 0.000 1.192 52 D HN 0.246 8.660 8.370 0.074 0.000 0.450 53 G N 3.457 112.290 108.800 0.055 0.000 2.697 53 G HA2 -0.267 3.705 3.960 0.020 0.000 0.200 53 G HA3 -0.267 3.707 3.960 0.024 0.000 0.200 53 G C -0.588 174.321 174.900 0.016 0.000 1.106 53 G CA -0.311 44.806 45.100 0.029 0.000 0.748 53 G HN 0.493 8.814 8.290 0.051 0.000 0.503 54 R N 1.972 122.488 120.500 0.026 0.000 2.705 54 R HA 0.339 4.638 4.340 -0.069 0.000 0.246 54 R C -1.424 174.883 176.300 0.012 0.000 1.142 54 R CA -1.431 54.640 56.100 -0.048 0.000 1.114 54 R CB 1.839 32.019 30.300 -0.201 0.000 1.256 54 R HN -0.405 7.824 8.270 0.078 0.087 0.536 55 T N -3.859 110.659 114.554 -0.060 0.000 2.930 55 T HA 0.463 4.855 4.350 0.070 0.000 0.290 55 T C 0.727 175.477 174.700 0.083 0.000 1.052 55 T CA -2.494 59.614 62.100 0.013 0.000 1.017 55 T CB 3.519 72.373 68.868 -0.024 0.000 1.137 55 T HN 0.374 8.916 8.240 -0.193 -0.418 0.511 56 L N 0.228 121.508 121.223 0.095 0.000 2.079 56 L HA -0.440 4.019 4.340 0.197 0.000 0.210 56 L C 1.925 178.818 176.870 0.038 0.000 1.081 56 L CA 3.763 58.656 54.840 0.088 0.000 0.752 56 L CB -0.635 41.422 42.059 -0.003 0.000 0.896 56 L HN -0.010 8.260 8.230 0.066 0.000 0.433 57 S N -1.423 114.272 115.700 -0.008 0.000 2.359 57 S HA -0.354 4.104 4.470 -0.020 0.000 0.224 57 S C 2.361 176.933 174.600 -0.047 0.000 1.035 57 S CA 3.340 61.524 58.200 -0.027 0.000 1.018 57 S CB -0.335 62.845 63.200 -0.033 0.000 0.876 57 S HN -0.398 7.905 8.310 -0.012 0.000 0.448 58 D N 1.969 122.291 120.400 -0.131 0.000 2.149 58 D HA -0.239 4.308 4.640 -0.154 0.000 0.198 58 D C 1.399 177.586 176.300 -0.189 0.000 0.990 58 D CA 2.868 56.723 54.000 -0.242 0.000 0.839 58 D CB 0.032 40.547 40.800 -0.474 0.000 0.948 58 D HN -0.567 7.726 8.370 -0.128 0.000 0.460 59 Y N -4.521 115.793 120.300 0.024 0.000 2.495 59 Y HA 0.011 4.624 4.550 0.106 0.000 0.293 59 Y C -0.916 175.021 175.900 0.061 0.000 1.186 59 Y CA -0.942 57.200 58.100 0.070 0.000 1.266 59 Y CB -0.799 37.711 38.460 0.083 0.000 1.101 59 Y HN -0.796 7.434 8.280 -0.036 0.029 0.517 60 N N -5.051 113.727 118.700 0.129 0.000 2.878 60 N HA -0.371 4.487 4.740 0.043 -0.093 0.247 60 N C -0.505 175.003 175.510 -0.004 0.000 1.021 60 N CA 1.541 54.640 53.050 0.082 0.000 0.873 60 N CB -0.986 37.589 38.487 0.146 0.000 1.128 60 N HN -0.341 7.876 8.380 0.078 0.210 0.571 61 I N -1.163 119.321 120.570 -0.143 0.000 2.826 61 I HA -0.460 3.380 4.170 -0.549 0.000 0.295 61 I C -0.610 175.411 176.117 -0.159 0.000 1.213 61 I CA 1.767 62.866 61.300 -0.335 0.000 1.436 61 I CB -0.307 37.457 38.000 -0.393 0.000 1.348 61 I HN -0.519 7.573 8.210 -0.090 0.064 0.570 62 Q N 5.470 125.187 119.800 -0.138 0.000 2.831 62 Q HA 0.270 4.585 4.340 -0.042 0.000 0.322 62 Q C -1.051 174.936 176.000 -0.022 0.000 0.923 62 Q CA -2.185 53.589 55.803 -0.048 0.000 0.767 62 Q CB 4.561 33.296 28.738 -0.006 0.000 1.469 62 Q HN -0.033 8.116 8.270 -0.201 0.000 0.496 63 K N 1.489 121.895 120.400 0.010 0.000 2.320 63 K HA -0.326 4.170 4.320 0.044 -0.149 0.273 63 K C 0.601 177.241 176.600 0.066 0.000 1.146 63 K CA 2.337 58.646 56.287 0.038 0.000 1.144 63 K CB -0.689 31.830 32.500 0.031 0.000 0.878 63 K HN 0.355 8.609 8.250 0.006 0.000 0.458 64 E N 4.281 124.554 120.200 0.123 0.000 3.181 64 E HA -0.409 4.195 4.350 0.424 0.000 0.293 64 E C -0.981 175.694 176.600 0.125 0.000 0.936 64 E CA 1.056 57.569 56.400 0.188 0.000 0.975 64 E CB -0.329 29.419 29.700 0.081 0.000 1.496 64 E HN 0.616 9.053 8.360 0.127 0.000 0.429 65 S N 0.357 116.110 115.700 0.088 0.000 2.555 65 S HA -0.121 4.448 4.470 0.165 0.000 0.293 65 S C -0.624 174.052 174.600 0.126 0.000 1.248 65 S CA 2.277 60.520 58.200 0.071 0.000 1.096 65 S CB 0.282 63.365 63.200 -0.196 0.000 0.881 65 S HN -0.278 7.922 8.310 0.054 0.143 0.498 66 T N 7.665 122.326 114.554 0.177 0.000 2.743 66 T HA -0.021 4.536 4.350 0.164 -0.109 0.293 66 T C -1.092 173.650 174.700 0.069 0.000 0.945 66 T CA 0.463 62.638 62.100 0.124 0.000 1.030 66 T CB 0.552 69.457 68.868 0.062 0.000 0.912 66 T HN 0.050 8.430 8.240 0.233 0.000 0.483 67 L N 5.456 126.637 121.223 -0.069 0.000 2.298 67 L HA 0.518 4.617 4.340 -0.581 -0.107 0.268 67 L C -1.189 175.374 176.870 -0.512 0.000 1.010 67 L CA -1.531 53.120 54.840 -0.316 0.000 0.812 67 L CB 4.096 46.103 42.059 -0.086 0.000 1.331 67 L HN 0.110 8.246 8.230 0.018 0.105 0.450 68 H N -3.996 115.125 119.070 0.085 0.000 2.806 68 H HA 0.768 5.567 4.556 0.052 -0.212 0.367 68 H C -1.368 173.979 175.328 0.032 0.000 1.136 68 H CA -1.891 54.186 56.048 0.048 0.000 1.178 68 H CB 2.828 32.605 29.762 0.025 0.000 1.718 68 H HN 0.758 8.740 8.280 -0.497 0.000 0.540 69 L N 3.664 124.966 121.223 0.132 0.000 2.388 69 L HA 0.551 5.043 4.340 0.058 -0.118 0.267 69 L C -2.362 174.545 176.870 0.062 0.000 0.995 69 L CA -1.189 53.693 54.840 0.070 0.000 0.864 69 L CB 2.391 44.478 42.059 0.047 0.000 1.216 69 L HN 0.063 8.380 8.230 0.145 0.000 0.430 70 V N 4.957 124.902 119.914 0.051 0.000 2.461 70 V HA 0.373 4.512 4.120 0.033 0.000 0.275 70 V C -2.085 174.024 176.094 0.024 0.000 1.047 70 V CA -1.593 60.727 62.300 0.034 0.000 0.955 70 V CB 0.672 32.512 31.823 0.029 0.000 0.988 70 V HN 0.416 8.637 8.190 0.051 0.000 0.471 71 L N 8.053 129.288 121.223 0.020 0.000 2.261 71 L HA 0.196 4.544 4.340 0.014 0.000 0.289 71 L C 0.514 177.391 176.870 0.012 0.000 1.059 71 L CA -0.215 54.634 54.840 0.015 0.000 0.816 71 L CB -0.138 41.930 42.059 0.014 0.000 1.191 71 L HN 0.378 8.621 8.230 0.021 0.000 0.431 72 R N 3.639 124.146 120.500 0.011 0.000 1.633 72 R HA -0.447 4.004 4.340 0.009 -0.105 0.095 72 R C -1.250 175.055 176.300 0.008 0.000 0.926 72 R CA 2.517 58.622 56.100 0.008 0.000 1.938 72 R CB -1.131 29.173 30.300 0.007 0.000 0.482 72 R HN 1.005 9.172 8.270 0.011 0.110 0.704 73 L N 1.029 122.256 121.223 0.007 0.000 2.416 73 L HA -0.045 4.298 4.340 0.004 0.000 0.272 73 L C -0.721 176.153 176.870 0.006 0.000 1.161 73 L CA 0.527 55.370 54.840 0.005 0.000 0.845 73 L CB 0.589 42.651 42.059 0.004 0.000 1.119 73 L HN -0.287 7.854 8.230 0.008 0.093 0.464 74 R N 5.392 125.895 120.500 0.005 0.000 2.445 74 R HA 0.201 4.545 4.340 0.007 0.000 0.308 74 R C -0.308 175.993 176.300 0.001 0.000 0.961 74 R CA -0.179 55.924 56.100 0.005 0.000 0.862 74 R CB 1.202 31.506 30.300 0.006 0.000 1.144 74 R HN 0.085 8.358 8.270 0.004 0.000 0.447 75 G N 4.843 113.643 108.800 -0.000 0.000 2.785 75 G HA2 -0.220 3.735 3.960 -0.008 0.000 0.218 75 G HA3 -0.220 3.736 3.960 -0.007 0.000 0.218 75 G C -0.942 173.952 174.900 -0.011 0.000 1.251 75 G CA -0.522 44.574 45.100 -0.006 0.000 1.129 75 G HN 0.497 8.789 8.290 0.002 0.000 0.573 76 G N 0.000 108.792 108.800 -0.013 0.000 5.446 76 G HA2 0.000 nan 3.960 nan 0.000 0.244 76 G HA3 0.000 3.947 3.960 -0.022 0.000 0.244 76 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 76 G HN 0.000 8.284 8.290 -0.011 0.000 0.925