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 1v80_3_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 4.439 4.480 -0.068 0.000 0.000 1 M C 0.000 176.230 176.300 -0.116 0.000 0.000 1 M CA 0.000 55.254 55.300 -0.077 0.000 0.000 1 M CB 0.000 32.554 32.600 -0.076 0.000 0.000 2 Q N 3.265 122.963 119.800 -0.169 0.000 2.374 2 Q HA 0.781 5.182 4.340 -0.248 -0.210 0.250 2 Q C -0.840 174.855 176.000 -0.509 0.000 0.918 2 Q CA -1.107 54.524 55.803 -0.286 0.000 0.778 2 Q CB 1.973 30.566 28.738 -0.241 0.000 1.328 2 Q HN 0.137 8.314 8.270 -0.154 0.000 0.445 3 I N -2.239 118.021 120.570 -0.517 0.000 3.205 3 I HA 0.336 4.138 4.170 -0.614 0.000 0.310 3 I C -2.297 173.354 176.117 -0.778 0.000 1.089 3 I CA -1.406 59.553 61.300 -0.568 0.000 1.023 3 I CB 2.564 40.405 38.000 -0.265 0.000 1.269 3 I HN 0.524 8.420 8.210 -0.369 0.093 0.512 4 F N -3.736 116.222 119.950 0.013 0.000 2.691 4 F HA 0.920 5.640 4.527 0.002 -0.192 0.334 4 F C -0.180 175.630 175.800 0.016 0.000 1.107 4 F CA -2.049 55.958 58.000 0.012 0.000 0.991 4 F CB 4.117 43.127 39.000 0.017 0.000 1.400 4 F HN -0.303 7.908 8.300 0.023 0.102 0.503 5 V N -1.744 118.300 119.914 0.216 0.000 2.851 5 V HA 0.223 4.594 4.120 0.112 -0.184 0.307 5 V C -1.890 174.223 176.094 0.032 0.000 1.129 5 V CA -0.551 61.811 62.300 0.103 0.000 0.932 5 V CB 4.225 36.089 31.823 0.070 0.000 1.024 5 V HN 0.250 8.589 8.190 0.249 0.000 0.426 6 K N 6.508 126.876 120.400 -0.055 0.000 2.240 6 K HA 0.739 5.211 4.320 -0.098 -0.210 0.271 6 K C 0.098 176.647 176.600 -0.085 0.000 1.018 6 K CA -1.504 54.697 56.287 -0.143 0.000 0.874 6 K CB 2.165 34.433 32.500 -0.387 0.000 1.098 6 K HN 0.310 8.410 8.250 -0.054 0.118 0.458 7 T N 1.663 116.187 114.554 -0.051 0.000 2.934 7 T HA 0.642 5.163 4.350 -0.010 -0.178 0.283 7 T C 2.097 176.782 174.700 -0.025 0.000 1.005 7 T CA -2.226 59.860 62.100 -0.023 0.000 1.041 7 T CB 2.425 71.287 68.868 -0.010 0.000 1.042 7 T HN 0.336 8.547 8.240 -0.050 0.000 0.505 8 L N 0.984 122.202 121.223 -0.008 0.000 2.189 8 L HA -0.311 4.028 4.340 -0.002 0.000 0.214 8 L C 1.368 178.232 176.870 -0.009 0.000 1.097 8 L CA 3.127 57.965 54.840 -0.004 0.000 0.764 8 L CB -0.668 41.394 42.059 0.005 0.000 0.900 8 L HN 0.890 9.120 8.230 0.000 0.000 0.436 9 T N -3.383 111.164 114.554 -0.011 0.000 3.160 9 T HA -0.068 4.276 4.350 -0.010 0.000 0.257 9 T C 0.834 175.522 174.700 -0.020 0.000 1.147 9 T CA -0.148 61.945 62.100 -0.012 0.000 1.064 9 T CB -0.236 68.627 68.868 -0.009 0.000 0.949 9 T HN -0.733 7.479 8.240 -0.010 0.022 0.526 10 G N 1.189 109.971 108.800 -0.029 0.000 2.225 10 G HA2 -0.475 3.482 3.960 -0.058 0.000 0.264 10 G HA3 -0.475 3.463 3.960 -0.037 0.000 0.264 10 G C -1.339 173.535 174.900 -0.043 0.000 1.060 10 G CA 0.262 45.336 45.100 -0.043 0.000 0.833 10 G HN 0.173 8.214 8.290 -0.030 0.231 0.498 11 K N -0.210 120.168 120.400 -0.037 0.000 2.123 11 K HA 0.248 4.548 4.320 -0.032 0.000 0.259 11 K C -1.159 175.422 176.600 -0.031 0.000 0.960 11 K CA -1.134 55.136 56.287 -0.029 0.000 0.872 11 K CB 2.458 34.950 32.500 -0.014 0.000 1.079 11 K HN 0.035 8.265 8.250 -0.034 0.000 0.440 12 T N 5.111 119.647 114.554 -0.030 0.000 2.788 12 T HA 0.580 5.169 4.350 -0.007 -0.243 0.296 12 T C -0.642 174.087 174.700 0.048 0.000 1.009 12 T CA -0.062 62.027 62.100 -0.019 0.000 0.949 12 T CB 0.789 69.594 68.868 -0.106 0.000 0.946 12 T HN 0.239 8.461 8.240 -0.031 0.000 0.453 13 I N 10.139 130.769 120.570 0.100 0.000 2.362 13 I HA 0.169 4.401 4.170 0.104 0.000 0.289 13 I C -0.981 175.259 176.117 0.206 0.000 0.994 13 I CA -1.458 59.913 61.300 0.118 0.000 1.158 13 I CB 2.263 40.301 38.000 0.064 0.000 1.315 13 I HN 0.433 8.701 8.210 0.097 0.000 0.451 14 T N 9.331 124.018 114.554 0.221 0.000 2.910 14 T HA 0.310 4.930 4.350 0.157 -0.176 0.293 14 T C -0.989 173.701 174.700 -0.015 0.000 1.015 14 T CA 0.348 62.537 62.100 0.148 0.000 1.094 14 T CB 0.784 69.765 68.868 0.188 0.000 0.968 14 T HN 0.326 8.673 8.240 0.178 0.000 0.521 15 L N 2.040 123.180 121.223 -0.138 0.000 2.388 15 L HA 0.375 4.678 4.340 -0.062 0.000 0.264 15 L C -0.884 175.899 176.870 -0.144 0.000 0.998 15 L CA -1.487 53.288 54.840 -0.108 0.000 0.817 15 L CB 3.832 45.840 42.059 -0.085 0.000 1.338 15 L HN 0.968 8.902 8.230 -0.294 0.119 0.414 16 E N 2.163 122.306 120.200 -0.094 0.000 2.989 16 E HA 0.203 4.641 4.350 -0.116 -0.157 0.224 16 E C -1.130 175.425 176.600 -0.074 0.000 1.175 16 E CA -1.337 55.010 56.400 -0.088 0.000 1.300 16 E CB -0.419 29.244 29.700 -0.061 0.000 1.422 16 E HN 0.190 8.510 8.360 -0.068 0.000 0.439 17 V N -1.254 118.607 119.914 -0.088 0.000 2.532 17 V HA 0.104 4.191 4.120 -0.055 0.000 0.295 17 V C -0.711 175.340 176.094 -0.072 0.000 1.041 17 V CA -1.546 60.711 62.300 -0.071 0.000 0.926 17 V CB 1.940 33.720 31.823 -0.071 0.000 0.992 17 V HN -0.826 7.296 8.190 -0.114 0.000 0.457 18 E N 2.147 122.315 120.200 -0.054 0.000 2.371 18 E HA 0.136 4.455 4.350 -0.052 0.000 0.257 18 E C -0.351 176.219 176.600 -0.051 0.000 1.134 18 E CA -3.024 53.346 56.400 -0.049 0.000 0.919 18 E CB -0.427 29.251 29.700 -0.036 0.000 1.025 18 E HN 0.181 8.513 8.360 -0.046 0.000 0.438 19 P HA 0.087 4.476 4.420 -0.053 0.000 0.242 19 P C 0.088 177.367 177.300 -0.035 0.000 1.197 19 P CA 1.591 64.665 63.100 -0.043 0.000 0.765 19 P CB 0.385 32.065 31.700 -0.033 0.000 0.936 20 S N -3.956 111.725 115.700 -0.033 0.000 2.511 20 S HA 0.079 4.530 4.470 -0.032 0.000 0.214 20 S C 0.296 174.879 174.600 -0.030 0.000 0.997 20 S CA 0.106 58.288 58.200 -0.030 0.000 0.908 20 S CB 0.514 63.699 63.200 -0.025 0.000 0.803 20 S HN 0.002 8.221 8.310 -0.033 0.071 0.504 21 D N 2.283 122.664 120.400 -0.030 0.000 2.274 21 D HA -0.031 4.595 4.640 -0.023 0.000 0.256 21 D C -1.035 175.253 176.300 -0.020 0.000 1.274 21 D CA 1.737 55.722 54.000 -0.025 0.000 0.998 21 D CB 1.035 41.817 40.800 -0.029 0.000 1.139 21 D HN -0.644 7.574 8.370 -0.034 0.131 0.540 22 T N -1.849 112.698 114.554 -0.011 0.000 2.888 22 T HA 0.263 4.617 4.350 0.007 0.000 0.288 22 T C 0.200 174.913 174.700 0.023 0.000 1.063 22 T CA -1.403 60.700 62.100 0.006 0.000 1.010 22 T CB 3.105 71.975 68.868 0.003 0.000 1.214 22 T HN 0.139 8.624 8.240 -0.012 -0.252 0.533 23 I N 1.160 121.767 120.570 0.061 0.000 2.252 23 I HA -0.385 3.809 4.170 0.039 0.000 0.245 23 I C 1.030 177.168 176.117 0.035 0.000 1.102 23 I CA 2.415 63.754 61.300 0.064 0.000 1.385 23 I CB -0.486 37.591 38.000 0.129 0.000 1.064 23 I HN 0.734 8.995 8.210 0.084 0.000 0.414 24 E N -0.961 119.259 120.200 0.034 0.000 2.265 24 E HA -0.348 4.016 4.350 0.024 0.000 0.196 24 E C 1.746 178.352 176.600 0.011 0.000 0.996 24 E CA 3.375 59.788 56.400 0.022 0.000 0.832 24 E CB -1.371 28.341 29.700 0.020 0.000 0.756 24 E HN 0.700 9.085 8.360 0.041 0.000 0.491 25 N N -2.127 116.577 118.700 0.006 0.000 2.376 25 N HA -0.139 4.600 4.740 -0.002 0.000 0.177 25 N C 0.898 176.403 175.510 -0.008 0.000 1.024 25 N CA 2.094 55.142 53.050 -0.003 0.000 0.893 25 N CB -0.178 38.304 38.487 -0.008 0.000 0.980 25 N HN -0.167 8.066 8.380 0.009 0.152 0.439 26 V N 1.448 121.357 119.914 -0.008 0.000 2.346 26 V HA -0.365 3.740 4.120 -0.025 0.000 0.244 26 V C 1.416 177.506 176.094 -0.007 0.000 1.037 26 V CA 2.579 64.869 62.300 -0.017 0.000 1.029 26 V CB -0.324 31.483 31.823 -0.028 0.000 0.663 26 V HN -0.353 7.686 8.190 -0.002 0.150 0.454 27 K N -0.422 119.980 120.400 0.003 0.000 2.032 27 K HA -0.437 3.889 4.320 0.010 0.000 0.209 27 K C 2.297 178.901 176.600 0.006 0.000 1.048 27 K CA 3.742 60.034 56.287 0.008 0.000 0.927 27 K CB -0.531 31.978 32.500 0.015 0.000 0.712 27 K HN 0.371 8.625 8.250 0.007 0.000 0.441 28 A N -2.494 120.329 122.820 0.004 0.000 1.997 28 A HA -0.415 3.907 4.320 0.005 0.000 0.221 28 A C 1.533 179.118 177.584 0.000 0.000 1.172 28 A CA 3.301 55.340 52.037 0.003 0.000 0.645 28 A CB -0.654 18.347 19.000 0.001 0.000 0.813 28 A HN -0.355 7.798 8.150 0.005 0.000 0.454 29 K N -2.883 117.516 120.400 -0.003 0.000 2.103 29 K HA -0.186 4.132 4.320 -0.004 0.000 0.204 29 K C 2.091 178.691 176.600 0.001 0.000 1.052 29 K CA 2.775 59.059 56.287 -0.004 0.000 0.945 29 K CB -0.156 32.337 32.500 -0.012 0.000 0.722 29 K HN -0.494 7.616 8.250 -0.004 0.138 0.443 30 I N -0.731 119.842 120.570 0.004 0.000 2.493 30 I HA -0.373 3.803 4.170 0.010 0.000 0.254 30 I C 1.911 178.033 176.117 0.009 0.000 1.160 30 I CA 1.518 62.823 61.300 0.009 0.000 1.445 30 I CB -1.844 36.164 38.000 0.013 0.000 1.086 30 I HN 0.120 8.202 8.210 0.003 0.130 0.433 31 Q N 0.648 120.453 119.800 0.007 0.000 1.967 31 Q HA -0.243 4.314 4.340 0.008 -0.212 0.202 31 Q C 2.903 178.906 176.000 0.006 0.000 0.985 31 Q CA 2.720 58.527 55.803 0.006 0.000 0.839 31 Q CB -0.686 28.056 28.738 0.006 0.000 0.906 31 Q HN -0.081 8.046 8.270 0.006 0.146 0.423 32 D N -1.495 118.908 120.400 0.004 0.000 2.097 32 D HA -0.195 4.447 4.640 0.004 0.000 0.197 32 D C 1.548 177.850 176.300 0.005 0.000 0.984 32 D CA 1.989 55.991 54.000 0.004 0.000 0.826 32 D CB 0.119 40.920 40.800 0.002 0.000 0.973 32 D HN -0.712 7.660 8.370 0.003 0.000 0.460 33 K N -2.000 118.403 120.400 0.005 0.000 1.998 33 K HA -0.310 4.014 4.320 0.007 0.000 0.228 33 K C 2.076 178.681 176.600 0.009 0.000 1.053 33 K CA 2.307 58.599 56.287 0.008 0.000 0.988 33 K CB -0.235 32.270 32.500 0.010 0.000 0.735 33 K HN -0.111 8.042 8.250 0.004 0.100 0.448 34 E N -3.447 116.759 120.200 0.010 0.000 2.033 34 E HA -0.050 4.306 4.350 0.010 0.000 0.189 34 E C 0.882 177.486 176.600 0.007 0.000 0.979 34 E CA 0.596 57.001 56.400 0.009 0.000 0.802 34 E CB 1.412 31.118 29.700 0.010 0.000 0.763 34 E HN -0.634 7.732 8.360 0.010 0.000 0.449 35 G N -1.858 106.946 108.800 0.007 0.000 2.337 35 G HA2 -0.328 3.702 3.960 0.005 0.000 0.134 35 G HA3 -0.328 3.635 3.960 0.005 0.000 0.134 35 G C -1.231 173.673 174.900 0.006 0.000 1.052 35 G CA -0.116 44.987 45.100 0.006 0.000 0.737 35 G HN -0.044 8.164 8.290 0.007 0.086 0.485 36 I N 0.184 120.758 120.570 0.007 0.000 2.646 36 I HA 0.414 4.588 4.170 0.006 0.000 0.299 36 I C -2.252 173.869 176.117 0.007 0.000 1.036 36 I CA -3.681 57.623 61.300 0.007 0.000 1.074 36 I CB 3.144 41.149 38.000 0.008 0.000 1.258 36 I HN -0.500 7.714 8.210 0.007 0.000 0.430 37 P HA 0.611 5.152 4.420 0.007 -0.117 0.276 37 P C -1.169 176.137 177.300 0.009 0.000 1.252 37 P CA -2.200 60.904 63.100 0.007 0.000 0.802 37 P CB -0.663 31.041 31.700 0.007 0.000 1.035 38 P HA -0.015 4.413 4.420 0.012 0.000 0.245 38 P C -0.079 177.228 177.300 0.011 0.000 1.212 38 P CA 1.541 64.648 63.100 0.011 0.000 0.774 38 P CB -0.321 31.385 31.700 0.011 0.000 0.999 39 D N -1.489 118.917 120.400 0.010 0.000 2.347 39 D HA -0.054 4.592 4.640 0.010 0.000 0.213 39 D C -0.291 176.016 176.300 0.010 0.000 0.985 39 D CA 1.349 55.354 54.000 0.009 0.000 0.879 39 D CB -0.073 40.732 40.800 0.008 0.000 0.919 39 D HN 0.438 8.726 8.370 0.009 0.087 0.526 40 Q N -3.918 115.888 119.800 0.011 0.000 2.063 40 Q HA 0.260 4.607 4.340 0.012 0.000 0.245 40 Q C -1.712 174.296 176.000 0.014 0.000 0.828 40 Q CA -0.791 55.019 55.803 0.011 0.000 1.089 40 Q CB 1.679 30.423 28.738 0.010 0.000 1.232 40 Q HN -0.652 7.581 8.270 0.011 0.044 0.445 41 Q N -0.924 118.885 119.800 0.015 0.000 2.365 41 Q HA 0.395 4.746 4.340 0.019 0.000 0.269 41 Q C -0.883 175.129 176.000 0.021 0.000 1.061 41 Q CA -1.073 54.741 55.803 0.018 0.000 0.816 41 Q CB 3.766 32.514 28.738 0.016 0.000 1.325 41 Q HN -0.901 7.273 8.270 0.014 0.104 0.446 42 R N 2.201 122.716 120.500 0.026 0.000 2.867 42 R HA 0.247 4.602 4.340 0.025 0.000 0.288 42 R C -2.644 173.678 176.300 0.037 0.000 1.360 42 R CA -0.256 55.860 56.100 0.028 0.000 1.042 42 R CB 2.594 32.909 30.300 0.026 0.000 1.287 42 R HN 0.324 8.611 8.270 0.028 0.000 0.404 43 L N 6.442 127.685 121.223 0.033 0.000 2.380 43 L HA 0.097 4.598 4.340 0.062 -0.123 0.273 43 L C -1.582 175.308 176.870 0.033 0.000 1.138 43 L CA 0.106 54.971 54.840 0.042 0.000 0.832 43 L CB 0.895 42.970 42.059 0.027 0.000 1.124 43 L HN 0.345 8.591 8.230 0.027 0.000 0.454 44 I N 0.545 121.158 120.570 0.072 0.000 2.619 44 I HA 0.240 4.392 4.170 -0.031 0.000 0.292 44 I C -2.203 173.988 176.117 0.122 0.000 1.100 44 I CA -1.273 60.048 61.300 0.036 0.000 1.043 44 I CB 4.411 42.417 38.000 0.010 0.000 1.239 44 I HN -0.049 8.219 8.210 0.128 0.019 0.420 45 F N 6.573 126.413 119.950 -0.184 0.000 2.508 45 F HA 0.396 4.895 4.527 -0.047 0.000 0.325 45 F C -0.924 174.761 175.800 -0.191 0.000 1.090 45 F CA -2.568 55.340 58.000 -0.153 0.000 0.945 45 F CB 3.731 42.611 39.000 -0.200 0.000 1.156 45 F HN -0.224 8.059 8.300 -0.030 0.000 0.463 46 A N 6.964 129.365 122.820 -0.699 0.000 2.596 46 A HA -0.357 3.640 4.320 -0.537 0.000 0.300 46 A C -0.665 176.692 177.584 -0.380 0.000 1.495 46 A CA 0.796 52.475 52.037 -0.597 0.000 0.769 46 A CB -1.553 17.046 19.000 -0.667 0.000 1.047 46 A HN 1.126 8.825 8.150 -0.751 0.000 0.436 47 G N -4.076 104.468 108.800 -0.426 0.000 2.390 47 G HA2 -0.410 3.357 3.960 -0.322 0.000 0.299 47 G HA3 -0.410 3.390 3.960 -0.267 0.000 0.299 47 G C -0.636 174.154 174.900 -0.184 0.000 1.002 47 G CA 0.596 45.515 45.100 -0.302 0.000 0.979 47 G HN 0.381 8.310 8.290 -0.614 -0.008 0.513 48 K N -0.708 119.589 120.400 -0.172 0.000 2.443 48 K HA 0.166 4.435 4.320 -0.085 0.000 0.252 48 K C -0.985 175.545 176.600 -0.116 0.000 0.933 48 K CA -1.490 54.727 56.287 -0.118 0.000 0.792 48 K CB 2.831 35.267 32.500 -0.106 0.000 1.185 48 K HN -0.128 7.899 8.250 -0.194 0.106 0.425 49 Q N 3.505 123.268 119.800 -0.061 0.000 2.255 49 Q HA -0.160 4.155 4.340 -0.042 0.000 0.280 49 Q C -0.748 175.221 176.000 -0.051 0.000 1.068 49 Q CA 1.059 56.841 55.803 -0.036 0.000 0.911 49 Q CB 0.256 28.998 28.738 0.006 0.000 1.157 49 Q HN 0.336 8.585 8.270 -0.036 0.000 0.380 50 L N 5.886 127.056 121.223 -0.088 0.000 2.399 50 L HA 0.172 4.369 4.340 -0.238 0.000 0.265 50 L C -0.032 176.925 176.870 0.145 0.000 1.089 50 L CA -1.125 53.661 54.840 -0.091 0.000 0.802 50 L CB 1.693 43.633 42.059 -0.198 0.000 1.180 50 L HN 0.226 8.416 8.230 -0.066 0.000 0.454 51 E N -0.694 119.704 120.200 0.330 0.000 2.288 51 E HA 0.236 4.663 4.350 0.129 0.000 0.268 51 E C -0.299 176.395 176.600 0.157 0.000 0.885 51 E CA -1.569 54.948 56.400 0.196 0.000 0.767 51 E CB 2.603 32.401 29.700 0.163 0.000 1.220 51 E HN -0.018 8.732 8.360 0.650 0.000 0.427 52 D N 0.032 120.484 120.400 0.086 0.000 2.363 52 D HA -0.073 4.608 4.640 0.068 0.000 0.226 52 D C 0.441 176.762 176.300 0.035 0.000 1.020 52 D CA 1.242 55.276 54.000 0.057 0.000 0.892 52 D CB -0.590 40.232 40.800 0.037 0.000 0.900 52 D HN 0.465 8.877 8.370 0.071 0.000 0.531 53 G N -2.454 106.364 108.800 0.030 0.000 2.833 53 G HA2 -0.058 3.899 3.960 -0.006 0.000 0.210 53 G HA3 -0.058 3.901 3.960 -0.003 0.000 0.210 53 G C -0.001 174.873 174.900 -0.044 0.000 1.139 53 G CA -0.215 44.883 45.100 -0.003 0.000 0.771 53 G HN 0.302 8.547 8.290 0.050 0.075 0.535 54 R N 0.138 120.601 120.500 -0.060 0.000 2.611 54 R HA 0.127 4.326 4.340 -0.236 0.000 0.243 54 R C -1.056 175.132 176.300 -0.187 0.000 1.260 54 R CA -0.249 55.707 56.100 -0.240 0.000 1.095 54 R CB 0.994 30.925 30.300 -0.614 0.000 1.259 54 R HN -0.564 7.593 8.270 0.016 0.123 0.575 55 T N -7.195 107.168 114.554 -0.319 0.000 2.816 55 T HA 0.340 4.663 4.350 -0.045 0.000 0.299 55 T C 0.304 174.966 174.700 -0.064 0.000 1.230 55 T CA -1.786 60.236 62.100 -0.131 0.000 1.007 55 T CB 3.429 72.231 68.868 -0.111 0.000 1.289 55 T HN -0.437 7.425 8.240 -0.629 0.000 0.508 56 L N -0.292 120.936 121.223 0.007 0.000 2.023 56 L HA -0.195 4.208 4.340 0.105 0.000 0.205 56 L C 1.814 178.691 176.870 0.012 0.000 1.073 56 L CA 3.436 58.287 54.840 0.019 0.000 0.745 56 L CB -0.354 41.670 42.059 -0.059 0.000 0.900 56 L HN 0.488 8.709 8.230 -0.014 0.000 0.435 57 S N -1.245 114.445 115.700 -0.018 0.000 2.469 57 S HA -0.310 4.163 4.470 0.006 0.000 0.238 57 S C 1.299 175.893 174.600 -0.010 0.000 0.998 57 S CA 2.993 61.188 58.200 -0.009 0.000 0.957 57 S CB -0.400 62.788 63.200 -0.020 0.000 0.764 57 S HN -0.220 8.072 8.310 -0.031 0.000 0.514 58 D N 0.904 121.271 120.400 -0.055 0.000 2.262 58 D HA -0.093 4.509 4.640 -0.064 0.000 0.212 58 D C 1.456 177.727 176.300 -0.048 0.000 0.964 58 D CA 3.214 57.150 54.000 -0.108 0.000 0.875 58 D CB 0.188 40.838 40.800 -0.250 0.000 0.996 58 D HN -0.065 8.152 8.370 -0.079 0.106 0.497 59 Y N -1.746 118.578 120.300 0.039 0.000 2.578 59 Y HA -0.141 4.471 4.550 0.102 0.000 0.297 59 Y C -0.255 175.749 175.900 0.174 0.000 1.176 59 Y CA 0.903 59.066 58.100 0.104 0.000 1.315 59 Y CB -0.440 38.078 38.460 0.097 0.000 1.031 59 Y HN -0.159 7.955 8.280 0.047 0.195 0.524 60 N N -7.628 111.218 118.700 0.243 0.000 2.948 60 N HA -0.445 4.377 4.740 0.136 0.000 0.239 60 N C -0.397 175.263 175.510 0.250 0.000 0.954 60 N CA 1.436 54.615 53.050 0.215 0.000 0.941 60 N CB -2.366 36.260 38.487 0.230 0.000 1.101 60 N HN -0.410 7.873 8.380 0.150 0.187 0.579 61 I N 1.240 121.905 120.570 0.158 0.000 2.775 61 I HA -0.317 3.800 4.170 -0.087 0.000 0.290 61 I C -1.031 175.070 176.117 -0.027 0.000 1.203 61 I CA 2.033 63.260 61.300 -0.122 0.000 1.433 61 I CB 0.030 37.739 38.000 -0.484 0.000 1.354 61 I HN -0.077 8.166 8.210 0.160 0.063 0.579 62 Q N 6.247 126.050 119.800 0.005 0.000 3.323 62 Q HA 0.324 4.660 4.340 -0.005 0.000 0.329 62 Q C -1.500 174.492 176.000 -0.014 0.000 0.939 62 Q CA -1.477 54.337 55.803 0.018 0.000 0.828 62 Q CB 2.507 31.287 28.738 0.070 0.000 1.564 62 Q HN 0.602 8.898 8.270 0.045 0.000 0.463 63 K N -2.434 117.968 120.400 0.004 0.000 2.218 63 K HA -0.127 4.147 4.320 -0.076 0.000 0.276 63 K C 0.000 176.619 176.600 0.030 0.000 1.022 63 K CA 0.936 57.211 56.287 -0.021 0.000 0.946 63 K CB -0.005 32.487 32.500 -0.013 0.000 1.000 63 K HN 0.078 8.341 8.250 0.021 0.000 0.468 64 E N -2.589 117.598 120.200 -0.023 0.000 3.628 64 E HA -0.422 4.051 4.350 0.096 -0.065 0.309 64 E C -1.392 175.388 176.600 0.299 0.000 0.839 64 E CA 1.575 58.089 56.400 0.190 0.000 1.123 64 E CB -1.978 27.893 29.700 0.284 0.000 1.568 64 E HN 1.039 9.173 8.360 -0.174 0.121 0.440 65 S N -0.182 115.610 115.700 0.154 0.000 2.405 65 S HA 0.063 4.773 4.470 0.399 0.000 0.291 65 S C 0.144 174.948 174.600 0.341 0.000 1.137 65 S CA 0.516 58.895 58.200 0.298 0.000 1.061 65 S CB -0.415 62.877 63.200 0.153 0.000 1.001 65 S HN -0.709 7.562 8.310 0.010 0.046 0.507 66 T N 9.457 124.301 114.554 0.484 0.000 2.884 66 T HA -0.088 4.651 4.350 0.441 -0.124 0.298 66 T C -0.926 174.050 174.700 0.459 0.000 0.998 66 T CA 1.259 63.620 62.100 0.433 0.000 1.124 66 T CB 0.676 69.732 68.868 0.312 0.000 0.931 66 T HN 0.041 8.553 8.240 0.454 0.000 0.531 67 L N 1.960 123.385 121.223 0.337 0.000 2.578 67 L HA 0.370 5.130 4.340 0.617 -0.050 0.259 67 L C -0.225 176.840 176.870 0.326 0.000 1.082 67 L CA -1.829 53.244 54.840 0.389 0.000 0.843 67 L CB 2.111 44.290 42.059 0.201 0.000 1.535 67 L HN 0.316 8.551 8.230 0.246 0.142 0.510 68 H N -1.106 118.022 119.070 0.097 0.000 2.970 68 H HA 0.202 4.897 4.556 0.054 -0.107 0.315 68 H C -1.221 174.129 175.328 0.036 0.000 0.992 68 H CA -0.905 55.175 56.048 0.054 0.000 1.363 68 H CB 1.685 31.466 29.762 0.032 0.000 1.532 68 H HN 0.648 9.105 8.280 0.332 0.022 0.514 69 L N 8.071 129.345 121.223 0.084 0.000 2.282 69 L HA 0.241 4.806 4.340 0.065 -0.187 0.287 69 L C -1.746 175.153 176.870 0.049 0.000 1.075 69 L CA -1.268 53.606 54.840 0.057 0.000 0.839 69 L CB 0.237 42.317 42.059 0.034 0.000 1.219 69 L HN 1.017 9.125 8.230 0.026 0.138 0.434 70 V N 3.605 123.552 119.914 0.054 0.000 3.302 70 V HA 0.478 4.621 4.120 0.038 0.000 0.304 70 V C -1.687 174.425 176.094 0.029 0.000 1.209 70 V CA -3.039 59.286 62.300 0.043 0.000 1.032 70 V CB 2.360 34.212 31.823 0.050 0.000 1.219 70 V HN 0.288 8.512 8.190 0.058 0.000 0.469 71 L N -1.311 119.926 121.223 0.023 0.000 2.569 71 L HA 0.224 4.732 4.340 0.017 -0.158 0.247 71 L C -0.549 176.331 176.870 0.017 0.000 1.135 71 L CA -1.407 53.444 54.840 0.018 0.000 0.812 71 L CB 1.117 43.184 42.059 0.014 0.000 1.431 71 L HN -0.100 8.144 8.230 0.024 0.000 0.499 72 R N -3.636 116.872 120.500 0.014 0.000 2.799 72 R HA 0.270 4.618 4.340 0.014 0.000 0.270 72 R C -1.015 175.291 176.300 0.011 0.000 1.010 72 R CA -1.297 54.811 56.100 0.013 0.000 0.916 72 R CB 3.235 33.543 30.300 0.014 0.000 1.228 72 R HN 0.148 8.426 8.270 0.013 0.000 0.469 73 L N 0.056 121.285 121.223 0.010 0.000 2.456 73 L HA 0.022 4.367 4.340 0.008 0.000 0.266 73 L C 0.104 176.979 176.870 0.008 0.000 1.258 73 L CA 0.563 55.408 54.840 0.009 0.000 0.823 73 L CB -0.565 41.499 42.059 0.008 0.000 1.100 73 L HN 0.121 8.357 8.230 0.011 0.000 0.531 74 R N -1.132 119.372 120.500 0.007 0.000 3.777 74 R HA -0.296 4.048 4.340 0.006 0.000 0.525 74 R C -0.737 175.567 176.300 0.006 0.000 0.241 74 R CA 0.597 56.700 56.100 0.006 0.000 1.635 74 R CB -0.036 30.268 30.300 0.007 0.000 1.033 74 R HN 0.411 8.685 8.270 0.007 0.000 0.552 75 G N -2.071 106.732 108.800 0.006 0.000 3.035 75 G HA2 -0.107 3.856 3.960 0.005 0.000 0.214 75 G HA3 -0.107 3.856 3.960 0.006 0.000 0.214 75 G C -1.659 173.244 174.900 0.005 0.000 1.063 75 G CA -0.813 44.291 45.100 0.006 0.000 1.109 75 G HN -0.142 8.152 8.290 0.005 0.000 0.563 76 G N 0.000 108.803 108.800 0.004 0.000 5.446 76 G HA2 0.000 nan 3.960 nan 0.000 0.244 76 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 76 G CA 0.000 45.102 45.100 0.004 0.000 0.502 76 G HN 0.000 8.293 8.290 0.004 0.000 0.925