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 1v81_4_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 4.416 4.480 -0.107 0.000 0.000 1 M C 0.000 176.209 176.300 -0.151 0.000 0.000 1 M CA 0.000 55.237 55.300 -0.105 0.000 0.000 1 M CB 0.000 32.550 32.600 -0.083 0.000 0.000 2 Q N 0.185 119.881 119.800 -0.173 0.000 2.348 2 Q HA 0.240 4.736 4.340 -0.208 -0.281 0.251 2 Q C 0.035 175.720 176.000 -0.526 0.000 1.113 2 Q CA -0.790 54.860 55.803 -0.256 0.000 0.902 2 Q CB -0.624 28.011 28.738 -0.173 0.000 1.333 2 Q HN -0.234 7.955 8.270 -0.136 0.000 0.457 3 I N -1.314 118.940 120.570 -0.527 0.000 3.660 3 I HA 0.309 4.087 4.170 -0.928 -0.164 0.285 3 I C -2.489 173.110 176.117 -0.863 0.000 1.266 3 I CA -1.177 59.700 61.300 -0.705 0.000 0.987 3 I CB 2.799 40.603 38.000 -0.327 0.000 1.417 3 I HN -0.548 7.458 8.210 -0.341 0.000 0.590 4 F N -4.899 115.053 119.950 0.003 0.000 2.613 4 F HA 0.881 5.684 4.527 -0.004 -0.279 0.314 4 F C -0.565 175.236 175.800 0.002 0.000 1.075 4 F CA -2.287 55.715 58.000 0.002 0.000 0.945 4 F CB 3.865 42.870 39.000 0.008 0.000 1.310 4 F HN -0.363 7.749 8.300 -0.141 0.103 0.467 5 V N -0.892 119.132 119.914 0.184 0.000 2.735 5 V HA 0.239 4.412 4.120 0.089 0.000 0.310 5 V C -1.280 174.840 176.094 0.042 0.000 1.061 5 V CA -1.679 60.675 62.300 0.090 0.000 0.913 5 V CB 3.250 35.109 31.823 0.059 0.000 1.005 5 V HN 0.114 8.514 8.190 0.204 -0.088 0.428 6 K N 5.424 125.814 120.400 -0.017 0.000 2.651 6 K HA 0.657 5.223 4.320 -0.054 -0.279 0.283 6 K C -0.972 175.610 176.600 -0.030 0.000 1.018 6 K CA -1.062 55.180 56.287 -0.075 0.000 1.127 6 K CB 1.933 34.285 32.500 -0.247 0.000 1.501 6 K HN 0.690 8.821 8.250 -0.017 0.108 0.608 7 T N -4.977 109.557 114.554 -0.033 0.000 2.678 7 T HA 0.030 4.394 4.350 0.024 0.000 0.298 7 T C 0.192 174.900 174.700 0.013 0.000 1.875 7 T CA -0.662 61.441 62.100 0.006 0.000 0.981 7 T CB 1.124 69.997 68.868 0.009 0.000 1.953 7 T HN -0.446 7.757 8.240 -0.061 0.000 0.510 8 L N 1.864 123.102 121.223 0.024 0.000 2.349 8 L HA 0.025 4.386 4.340 0.035 0.000 0.220 8 L C 0.495 177.374 176.870 0.015 0.000 1.130 8 L CA 2.446 57.301 54.840 0.026 0.000 0.791 8 L CB -0.085 41.989 42.059 0.025 0.000 0.918 8 L HN 0.743 8.988 8.230 0.026 0.000 0.444 9 T N -2.507 112.052 114.554 0.008 0.000 3.086 9 T HA -0.010 4.342 4.350 0.004 0.000 0.250 9 T C 0.510 175.206 174.700 -0.006 0.000 1.074 9 T CA 0.328 62.429 62.100 0.002 0.000 0.988 9 T CB 0.556 69.425 68.868 0.002 0.000 0.988 9 T HN -0.445 7.749 8.240 0.008 0.050 0.530 10 G N 2.398 111.192 108.800 -0.010 0.000 2.247 10 G HA2 -0.429 3.534 3.960 -0.045 0.000 0.260 10 G HA3 -0.429 3.519 3.960 -0.019 0.000 0.260 10 G C -1.650 173.230 174.900 -0.033 0.000 0.852 10 G CA 1.071 46.155 45.100 -0.027 0.000 1.281 10 G HN 0.190 8.259 8.290 -0.005 0.219 0.378 11 K N 0.930 121.308 120.400 -0.036 0.000 2.197 11 K HA 0.236 4.531 4.320 -0.041 0.000 0.247 11 K C -1.854 174.722 176.600 -0.039 0.000 1.077 11 K CA -1.744 54.522 56.287 -0.034 0.000 0.882 11 K CB 3.411 35.901 32.500 -0.017 0.000 1.396 11 K HN -0.269 7.960 8.250 -0.036 0.000 0.482 12 T N 0.473 115.007 114.554 -0.033 0.000 2.991 12 T HA 0.676 5.264 4.350 0.025 -0.223 0.303 12 T C -1.141 173.585 174.700 0.043 0.000 1.015 12 T CA -0.401 61.688 62.100 -0.018 0.000 1.007 12 T CB 1.494 70.269 68.868 -0.153 0.000 1.034 12 T HN -0.012 8.210 8.240 -0.030 0.000 0.446 13 I N 3.445 124.090 120.570 0.125 0.000 2.466 13 I HA 0.412 4.643 4.170 0.102 0.000 0.289 13 I C -1.023 175.220 176.117 0.210 0.000 1.026 13 I CA -1.707 59.669 61.300 0.127 0.000 1.078 13 I CB 3.145 41.187 38.000 0.070 0.000 1.249 13 I HN -0.182 8.209 8.210 0.156 -0.087 0.429 14 T N 9.618 124.295 114.554 0.206 0.000 2.761 14 T HA 0.369 5.085 4.350 0.163 -0.268 0.296 14 T C -0.979 173.743 174.700 0.037 0.000 0.934 14 T CA 1.079 63.276 62.100 0.162 0.000 1.091 14 T CB 0.451 69.435 68.868 0.193 0.000 0.896 14 T HN 0.202 8.539 8.240 0.161 0.000 0.515 15 L N 6.824 128.026 121.223 -0.036 0.000 2.301 15 L HA 0.544 4.872 4.340 -0.021 0.000 0.264 15 L C -1.905 174.919 176.870 -0.077 0.000 1.016 15 L CA -1.594 53.219 54.840 -0.045 0.000 0.821 15 L CB 4.023 46.058 42.059 -0.041 0.000 1.346 15 L HN -0.089 8.080 8.230 -0.103 0.000 0.429 16 E N 1.506 121.671 120.200 -0.058 0.000 2.969 16 E HA 0.251 4.554 4.350 -0.080 0.000 0.213 16 E C -1.067 175.495 176.600 -0.064 0.000 1.107 16 E CA -1.035 55.327 56.400 -0.063 0.000 1.007 16 E CB -0.664 29.010 29.700 -0.043 0.000 1.326 16 E HN 0.159 8.493 8.360 -0.044 0.000 0.432 17 V N -4.898 114.967 119.914 -0.081 0.000 3.665 17 V HA 0.257 4.337 4.120 -0.066 0.000 0.279 17 V C -0.789 175.257 176.094 -0.080 0.000 1.000 17 V CA -1.978 60.275 62.300 -0.080 0.000 0.935 17 V CB 1.333 33.100 31.823 -0.093 0.000 1.240 17 V HN -0.685 7.445 8.190 -0.101 0.000 0.418 18 E N -1.880 118.270 120.200 -0.083 0.000 2.367 18 E HA 0.342 4.648 4.350 -0.074 0.000 0.273 18 E C -1.302 175.244 176.600 -0.090 0.000 0.903 18 E CA -3.434 52.920 56.400 -0.077 0.000 0.764 18 E CB 2.706 32.368 29.700 -0.063 0.000 1.252 18 E HN -0.227 8.126 8.360 -0.087 -0.045 0.446 19 P HA 0.139 4.500 4.420 -0.098 0.000 0.229 19 P C -0.532 176.717 177.300 -0.085 0.000 1.160 19 P CA 1.444 64.495 63.100 -0.083 0.000 0.777 19 P CB 0.668 32.331 31.700 -0.061 0.000 0.814 20 S N -3.854 111.801 115.700 -0.076 0.000 2.554 20 S HA 0.058 4.480 4.470 -0.079 0.000 0.226 20 S C -0.953 173.598 174.600 -0.083 0.000 0.980 20 S CA -1.481 56.675 58.200 -0.073 0.000 0.939 20 S CB -0.074 63.094 63.200 -0.054 0.000 0.832 20 S HN -0.261 7.970 8.310 -0.069 0.037 0.486 21 D N 2.248 122.593 120.400 -0.093 0.000 2.225 21 D HA 0.163 4.757 4.640 -0.077 0.000 0.249 21 D C -1.030 175.197 176.300 -0.122 0.000 1.052 21 D CA -0.192 53.753 54.000 -0.092 0.000 0.909 21 D CB 1.780 42.531 40.800 -0.083 0.000 1.186 21 D HN -0.650 7.474 8.370 -0.097 0.188 0.431 22 T N 0.976 115.466 114.554 -0.107 0.000 2.913 22 T HA -0.020 4.352 4.350 -0.175 -0.126 0.297 22 T C 1.940 176.571 174.700 -0.116 0.000 1.029 22 T CA -0.680 61.344 62.100 -0.125 0.000 1.104 22 T CB 1.062 69.878 68.868 -0.088 0.000 0.964 22 T HN 0.137 8.327 8.240 -0.083 0.000 0.532 23 I N 6.028 126.514 120.570 -0.141 0.000 2.381 23 I HA -0.461 3.654 4.170 -0.092 0.000 0.255 23 I C 1.723 177.817 176.117 -0.039 0.000 1.140 23 I CA 2.568 63.819 61.300 -0.081 0.000 1.404 23 I CB -1.655 36.330 38.000 -0.026 0.000 1.075 23 I HN 0.561 8.651 8.210 -0.201 0.000 0.433 24 E N -0.346 119.831 120.200 -0.039 0.000 2.006 24 E HA -0.502 3.843 4.350 -0.009 0.000 0.192 24 E C 1.724 178.308 176.600 -0.027 0.000 0.993 24 E CA 3.759 60.146 56.400 -0.022 0.000 0.808 24 E CB -0.143 29.545 29.700 -0.020 0.000 0.764 24 E HN -0.619 7.680 8.360 -0.052 0.030 0.449 25 N N -1.399 117.278 118.700 -0.038 0.000 2.137 25 N HA -0.277 4.446 4.740 -0.029 0.000 0.190 25 N C 2.281 177.768 175.510 -0.039 0.000 1.017 25 N CA 2.820 55.848 53.050 -0.037 0.000 0.859 25 N CB -0.240 38.221 38.487 -0.044 0.000 1.002 25 N HN -0.131 8.223 8.380 -0.045 0.000 0.428 26 V N -1.448 118.436 119.914 -0.049 0.000 2.323 26 V HA -0.395 3.692 4.120 -0.054 0.000 0.244 26 V C 1.421 177.496 176.094 -0.031 0.000 1.041 26 V CA 3.734 66.004 62.300 -0.051 0.000 1.025 26 V CB -0.502 31.278 31.823 -0.073 0.000 0.656 26 V HN 0.202 8.268 8.190 -0.057 0.090 0.451 27 K N -1.610 118.779 120.400 -0.019 0.000 2.525 27 K HA -0.121 4.199 4.320 0.001 0.000 0.192 27 K C 1.700 178.298 176.600 -0.003 0.000 1.029 27 K CA 2.380 58.666 56.287 -0.002 0.000 1.029 27 K CB -0.268 32.239 32.500 0.012 0.000 0.814 27 K HN 0.330 8.370 8.250 -0.022 0.197 0.503 28 A N 1.306 124.120 122.820 -0.010 0.000 1.924 28 A HA -0.017 4.301 4.320 -0.004 0.000 0.211 28 A C 1.032 178.610 177.584 -0.010 0.000 1.198 28 A CA 2.064 54.096 52.037 -0.009 0.000 0.657 28 A CB -0.036 18.956 19.000 -0.012 0.000 0.852 28 A HN 0.436 8.387 8.150 -0.018 0.188 0.454 29 K N -0.964 119.427 120.400 -0.016 0.000 2.228 29 K HA -0.330 3.981 4.320 -0.015 0.000 0.205 29 K C 2.356 178.950 176.600 -0.009 0.000 1.045 29 K CA 3.329 59.606 56.287 -0.016 0.000 0.931 29 K CB -0.097 32.388 32.500 -0.025 0.000 0.727 29 K HN 0.088 8.219 8.250 -0.021 0.107 0.458 30 I N -5.543 115.023 120.570 -0.005 0.000 2.400 30 I HA -0.194 3.977 4.170 0.002 0.000 0.248 30 I C 1.246 177.365 176.117 0.003 0.000 1.109 30 I CA 3.091 64.392 61.300 0.002 0.000 1.425 30 I CB -0.404 37.600 38.000 0.006 0.000 1.094 30 I HN -0.707 7.465 8.210 -0.006 0.034 0.425 31 Q N -0.379 119.422 119.800 0.002 0.000 2.234 31 Q HA -0.333 4.077 4.340 0.005 -0.067 0.206 31 Q C 2.070 178.070 176.000 0.001 0.000 0.980 31 Q CA 2.424 58.228 55.803 0.003 0.000 0.869 31 Q CB -1.215 27.525 28.738 0.002 0.000 0.912 31 Q HN -0.433 7.736 8.270 0.001 0.102 0.436 32 D N -2.861 117.538 120.400 -0.001 0.000 2.301 32 D HA -0.038 4.602 4.640 -0.001 0.000 0.206 32 D C 1.582 177.881 176.300 -0.001 0.000 0.979 32 D CA 1.416 55.415 54.000 -0.002 0.000 0.874 32 D CB 0.203 41.000 40.800 -0.005 0.000 0.968 32 D HN -0.356 7.881 8.370 -0.003 0.131 0.510 33 K N -1.178 119.222 120.400 0.000 0.000 2.209 33 K HA -0.200 4.120 4.320 0.001 0.000 0.204 33 K C 0.998 177.600 176.600 0.004 0.000 1.048 33 K CA 2.140 58.428 56.287 0.002 0.000 0.940 33 K CB 0.414 32.916 32.500 0.004 0.000 0.729 33 K HN -0.492 7.637 8.250 -0.000 0.120 0.451 34 E N -2.890 117.312 120.200 0.004 0.000 2.538 34 E HA 0.059 4.412 4.350 0.005 0.000 0.188 34 E C 0.445 177.047 176.600 0.004 0.000 1.014 34 E CA 0.503 56.906 56.400 0.005 0.000 1.140 34 E CB 1.209 30.913 29.700 0.006 0.000 1.262 34 E HN -0.321 8.024 8.360 0.004 0.017 0.488 35 G N 0.812 109.615 108.800 0.004 0.000 2.334 35 G HA2 -0.174 3.879 3.960 0.002 0.000 0.222 35 G HA3 -0.174 3.788 3.960 0.003 0.000 0.222 35 G C -1.621 173.281 174.900 0.004 0.000 1.077 35 G CA -0.214 44.888 45.100 0.003 0.000 0.861 35 G HN -0.329 7.963 8.290 0.005 0.000 0.508 36 I N -0.544 120.029 120.570 0.005 0.000 2.569 36 I HA 0.584 4.758 4.170 0.006 0.000 0.296 36 I C -2.870 173.251 176.117 0.007 0.000 1.028 36 I CA -4.042 57.261 61.300 0.007 0.000 1.082 36 I CB 2.811 40.816 38.000 0.008 0.000 1.264 36 I HN -0.684 7.529 8.210 0.005 0.000 0.429 37 P HA 0.445 4.868 4.420 0.006 0.000 0.275 37 P C -1.947 175.359 177.300 0.010 0.000 1.227 37 P CA -1.632 61.472 63.100 0.007 0.000 0.781 37 P CB -0.159 31.545 31.700 0.007 0.000 0.906 38 P HA 0.091 4.575 4.420 0.016 -0.054 0.229 38 P C -0.389 176.921 177.300 0.016 0.000 1.160 38 P CA 1.278 64.386 63.100 0.014 0.000 0.777 38 P CB 0.413 32.120 31.700 0.013 0.000 0.814 39 D N -3.468 116.940 120.400 0.013 0.000 2.254 39 D HA -0.229 4.420 4.640 0.014 0.000 0.201 39 D C 1.001 177.311 176.300 0.016 0.000 0.998 39 D CA 2.460 56.468 54.000 0.014 0.000 0.885 39 D CB -0.420 40.386 40.800 0.011 0.000 0.915 39 D HN 0.348 8.694 8.370 0.011 0.031 0.460 40 Q N -2.337 117.472 119.800 0.016 0.000 2.252 40 Q HA 0.020 4.370 4.340 0.017 0.000 0.195 40 Q C 0.474 176.487 176.000 0.021 0.000 0.974 40 Q CA 0.641 56.455 55.803 0.017 0.000 0.846 40 Q CB 0.867 29.614 28.738 0.015 0.000 0.943 40 Q HN -0.702 7.540 8.270 0.015 0.036 0.516 41 Q N -0.722 119.092 119.800 0.022 0.000 2.364 41 Q HA -0.106 4.252 4.340 0.029 0.000 0.267 41 Q C -0.506 175.514 176.000 0.033 0.000 0.999 41 Q CA 0.290 56.109 55.803 0.028 0.000 0.886 41 Q CB 0.503 29.256 28.738 0.026 0.000 1.243 41 Q HN -0.135 8.147 8.270 0.019 0.000 0.415 42 R N -0.975 119.551 120.500 0.042 0.000 2.628 42 R HA 0.213 4.581 4.340 0.047 0.000 0.288 42 R C -1.451 174.891 176.300 0.069 0.000 0.980 42 R CA -1.434 54.697 56.100 0.051 0.000 0.891 42 R CB 2.584 32.913 30.300 0.049 0.000 1.188 42 R HN 0.124 8.421 8.270 0.045 0.000 0.450 43 L N 2.250 123.519 121.223 0.078 0.000 2.357 43 L HA 0.245 4.649 4.340 0.106 0.000 0.273 43 L C -0.988 175.963 176.870 0.135 0.000 1.080 43 L CA -0.733 54.169 54.840 0.103 0.000 0.803 43 L CB 1.265 43.376 42.059 0.086 0.000 1.174 43 L HN 0.596 8.868 8.230 0.071 0.000 0.443 44 I N -2.417 118.263 120.570 0.185 0.000 2.865 44 I HA 0.421 4.798 4.170 0.168 -0.106 0.302 44 I C -1.376 174.942 176.117 0.334 0.000 1.140 44 I CA -1.881 59.540 61.300 0.202 0.000 1.021 44 I CB 4.460 42.547 38.000 0.145 0.000 1.233 44 I HN -0.618 7.783 8.210 0.206 -0.068 0.427 45 F N 4.819 124.806 119.950 0.063 0.000 2.630 45 F HA 0.331 4.936 4.527 0.129 0.000 0.325 45 F C -1.543 174.256 175.800 -0.001 0.000 1.184 45 F CA -0.298 57.743 58.000 0.068 0.000 1.011 45 F CB 3.431 42.480 39.000 0.081 0.000 1.268 45 F HN 0.038 8.462 8.300 0.207 0.000 0.480 46 A N 7.060 129.613 122.820 -0.446 0.000 2.887 46 A HA -0.324 3.766 4.320 -0.384 0.000 0.257 46 A C -0.355 177.103 177.584 -0.209 0.000 1.372 46 A CA 1.250 53.054 52.037 -0.389 0.000 0.879 46 A CB -1.487 17.250 19.000 -0.439 0.000 1.082 46 A HN 1.052 8.934 8.150 -0.447 0.000 0.703 47 G N -5.671 103.028 108.800 -0.169 0.000 2.212 47 G HA2 -0.338 3.534 3.960 -0.146 0.000 0.266 47 G HA3 -0.338 3.539 3.960 -0.138 0.000 0.266 47 G C -0.139 174.711 174.900 -0.083 0.000 0.978 47 G CA 0.126 45.146 45.100 -0.133 0.000 0.632 47 G HN 0.326 8.489 8.290 -0.159 0.032 0.537 48 K N 1.013 121.368 120.400 -0.076 0.000 2.154 48 K HA 0.029 4.303 4.320 -0.077 0.000 0.264 48 K C -0.715 175.868 176.600 -0.030 0.000 1.008 48 K CA -0.360 55.881 56.287 -0.077 0.000 0.937 48 K CB 1.210 33.626 32.500 -0.141 0.000 1.002 48 K HN -0.356 7.639 8.250 -0.088 0.202 0.469 49 Q N 3.951 123.732 119.800 -0.032 0.000 2.381 49 Q HA -0.050 4.310 4.340 0.033 0.000 0.243 49 Q C -1.032 175.000 176.000 0.052 0.000 1.154 49 Q CA -0.555 55.258 55.803 0.016 0.000 0.899 49 Q CB -0.244 28.503 28.738 0.015 0.000 1.396 49 Q HN 0.315 8.554 8.270 -0.051 0.000 0.485 50 L N 7.547 128.837 121.223 0.112 0.000 2.530 50 L HA -0.147 4.403 4.340 0.350 0.000 0.273 50 L C -1.436 175.556 176.870 0.203 0.000 1.141 50 L CA 0.369 55.348 54.840 0.232 0.000 0.905 50 L CB -0.546 41.651 42.059 0.230 0.000 1.202 50 L HN 0.098 8.395 8.230 0.111 0.000 0.473 51 E N 4.101 124.462 120.200 0.269 0.000 2.277 51 E HA 0.109 4.524 4.350 0.108 0.000 0.266 51 E C -0.569 176.094 176.600 0.105 0.000 0.901 51 E CA -1.853 54.639 56.400 0.154 0.000 0.782 51 E CB 3.806 33.582 29.700 0.127 0.000 1.228 51 E HN -0.508 8.128 8.360 0.460 0.000 0.424 52 D N 2.063 122.488 120.400 0.042 0.000 2.311 52 D HA -0.246 4.516 4.640 -0.037 -0.145 0.212 52 D C 1.685 177.971 176.300 -0.023 0.000 0.972 52 D CA 2.361 56.356 54.000 -0.010 0.000 0.887 52 D CB 0.043 40.839 40.800 -0.007 0.000 0.915 52 D HN 0.322 8.717 8.370 0.043 0.000 0.497 53 G N -0.519 108.295 108.800 0.025 0.000 2.606 53 G HA2 -0.364 3.608 3.960 0.019 0.000 0.221 53 G HA3 -0.364 3.640 3.960 0.073 0.000 0.221 53 G C 0.256 175.145 174.900 -0.019 0.000 1.152 53 G CA 1.381 46.499 45.100 0.030 0.000 0.765 53 G HN 0.399 8.678 8.290 0.056 0.044 0.595 54 R N -2.447 117.997 120.500 -0.093 0.000 3.084 54 R HA 0.481 4.729 4.340 -0.154 0.000 0.234 54 R C -1.222 174.790 176.300 -0.480 0.000 1.433 54 R CA -2.231 53.705 56.100 -0.273 0.000 1.053 54 R CB 3.252 33.375 30.300 -0.296 0.000 1.449 54 R HN -0.708 7.532 8.270 -0.059 -0.005 0.505 55 T N -3.693 110.548 114.554 -0.521 0.000 2.893 55 T HA 0.555 4.760 4.350 -0.358 -0.070 0.281 55 T C 0.789 175.136 174.700 -0.588 0.000 1.027 55 T CA -1.372 60.470 62.100 -0.431 0.000 0.953 55 T CB 2.252 70.979 68.868 -0.235 0.000 1.434 55 T HN -0.246 7.882 8.240 -0.432 -0.147 0.597 56 L N -2.265 118.767 121.223 -0.317 0.000 2.162 56 L HA 0.071 4.274 4.340 -0.228 0.000 0.205 56 L C 2.123 178.925 176.870 -0.113 0.000 1.086 56 L CA 2.836 57.542 54.840 -0.223 0.000 0.778 56 L CB -0.125 41.819 42.059 -0.192 0.000 0.928 56 L HN -0.087 8.003 8.230 -0.234 0.000 0.446 57 S N 0.866 116.503 115.700 -0.106 0.000 2.353 57 S HA -0.391 4.067 4.470 -0.021 0.000 0.222 57 S C 2.564 177.174 174.600 0.017 0.000 1.035 57 S CA 3.491 61.668 58.200 -0.038 0.000 1.025 57 S CB -0.590 62.583 63.200 -0.045 0.000 0.902 57 S HN 0.311 8.460 8.310 -0.133 0.082 0.440 58 D N 2.123 122.511 120.400 -0.019 0.000 2.271 58 D HA -0.228 4.455 4.640 0.072 0.000 0.207 58 D C 0.553 177.041 176.300 0.312 0.000 0.983 58 D CA 3.101 57.148 54.000 0.078 0.000 0.878 58 D CB -0.209 40.595 40.800 0.007 0.000 0.920 58 D HN -0.372 7.936 8.370 -0.103 0.000 0.479 59 Y N -4.840 115.472 120.300 0.021 0.000 2.468 59 Y HA 0.027 4.629 4.550 0.086 0.000 0.268 59 Y C -0.468 175.501 175.900 0.115 0.000 1.177 59 Y CA -2.042 56.100 58.100 0.069 0.000 1.265 59 Y CB -0.529 37.955 38.460 0.040 0.000 1.103 59 Y HN -0.958 7.230 8.280 0.133 0.172 0.522 60 N N -2.756 116.074 118.700 0.216 0.000 2.741 60 N HA -0.408 4.448 4.740 0.108 -0.051 0.251 60 N C -0.894 174.717 175.510 0.168 0.000 1.112 60 N CA 1.906 55.056 53.050 0.166 0.000 0.750 60 N CB -0.966 37.630 38.487 0.182 0.000 1.119 60 N HN 0.366 8.614 8.380 0.167 0.232 0.561 61 I N 1.106 121.704 120.570 0.047 0.000 2.349 61 I HA -0.191 3.842 4.170 -0.229 0.000 0.302 61 I C -0.949 175.090 176.117 -0.130 0.000 1.180 61 I CA 0.733 61.899 61.300 -0.224 0.000 1.405 61 I CB -1.753 35.922 38.000 -0.542 0.000 1.474 61 I HN 0.516 8.616 8.210 0.057 0.145 0.632 62 Q N 5.177 124.962 119.800 -0.026 0.000 2.370 62 Q HA 0.001 4.316 4.340 -0.043 0.000 0.186 62 Q C -0.521 175.436 176.000 -0.072 0.000 1.093 62 Q CA -0.421 55.366 55.803 -0.027 0.000 1.142 62 Q CB 1.509 30.261 28.738 0.024 0.000 1.175 62 Q HN -0.567 7.745 8.270 0.069 0.000 0.625 63 K N -2.763 117.594 120.400 -0.072 0.000 2.180 63 K HA -0.206 4.005 4.320 -0.181 0.000 0.251 63 K C -0.484 176.038 176.600 -0.129 0.000 1.014 63 K CA 0.618 56.827 56.287 -0.131 0.000 0.913 63 K CB -0.021 32.411 32.500 -0.113 0.000 1.008 63 K HN 0.179 8.401 8.250 -0.048 0.000 0.490 64 E N -4.913 115.097 120.200 -0.317 0.000 2.791 64 E HA -0.477 3.273 4.350 -1.112 -0.068 0.271 64 E C -1.208 175.404 176.600 0.020 0.000 1.044 64 E CA 1.227 57.447 56.400 -0.301 0.000 0.814 64 E CB -2.258 27.496 29.700 0.089 0.000 1.400 64 E HN 0.691 8.679 8.360 -0.477 0.087 0.423 65 S N -2.673 112.989 115.700 -0.064 0.000 2.640 65 S HA -0.075 4.561 4.470 0.278 0.000 0.262 65 S C -1.016 173.759 174.600 0.292 0.000 1.232 65 S CA 0.742 59.041 58.200 0.165 0.000 0.988 65 S CB 1.135 64.344 63.200 0.016 0.000 1.034 65 S HN -0.435 7.717 8.310 -0.223 0.023 0.569 66 T N 2.178 116.964 114.554 0.387 0.000 3.335 66 T HA 0.213 4.870 4.350 0.275 -0.142 0.321 66 T C -1.518 173.394 174.700 0.353 0.000 0.960 66 T CA -0.503 61.785 62.100 0.313 0.000 1.034 66 T CB 1.425 70.439 68.868 0.243 0.000 1.040 66 T HN -0.076 8.527 8.240 0.604 0.000 0.454 67 L N 4.708 126.071 121.223 0.234 0.000 2.360 67 L HA 0.676 5.450 4.340 0.473 -0.151 0.271 67 L C -0.652 176.293 176.870 0.124 0.000 1.057 67 L CA -2.555 52.447 54.840 0.270 0.000 0.803 67 L CB 1.251 43.418 42.059 0.180 0.000 1.207 67 L HN 0.086 8.412 8.230 0.160 0.000 0.445 68 H N 1.233 120.383 119.070 0.133 0.000 2.556 68 H HA 0.204 4.807 4.556 0.078 0.000 0.310 68 H C -1.217 174.153 175.328 0.069 0.000 1.057 68 H CA -0.319 55.780 56.048 0.084 0.000 1.264 68 H CB 1.754 31.553 29.762 0.062 0.000 1.404 68 H HN 0.222 8.616 8.280 0.405 0.129 0.462 69 L N 3.591 124.880 121.223 0.110 0.000 2.855 69 L HA 0.252 4.830 4.340 0.088 -0.185 0.204 69 L C -0.764 176.157 176.870 0.084 0.000 1.206 69 L CA -1.197 53.693 54.840 0.082 0.000 0.942 69 L CB 2.034 44.121 42.059 0.048 0.000 1.832 69 L HN 0.321 8.581 8.230 0.049 0.000 0.522 70 V N -8.396 111.553 119.914 0.058 0.000 3.206 70 V HA 0.192 4.346 4.120 0.057 0.000 0.305 70 V C -1.661 174.455 176.094 0.036 0.000 1.257 70 V CA -2.820 59.510 62.300 0.050 0.000 1.057 70 V CB 3.577 35.427 31.823 0.046 0.000 1.075 70 V HN -0.243 7.976 8.190 0.048 0.000 0.443 71 L N -2.475 118.767 121.223 0.031 0.000 2.737 71 L HA -0.069 4.285 4.340 0.022 0.000 0.279 71 L C 0.165 177.047 176.870 0.021 0.000 1.200 71 L CA 0.422 55.276 54.840 0.023 0.000 0.952 71 L CB -0.763 41.308 42.059 0.020 0.000 1.240 71 L HN -0.037 8.212 8.230 0.032 0.000 0.486 72 R N 2.622 123.133 120.500 0.019 0.000 2.905 72 R HA -0.302 4.250 4.340 0.018 -0.201 0.273 72 R C -0.662 175.646 176.300 0.014 0.000 1.033 72 R CA 0.058 56.168 56.100 0.016 0.000 1.182 72 R CB 0.395 30.704 30.300 0.014 0.000 1.097 72 R HN -0.019 8.262 8.270 0.018 0.000 0.504 73 L N -0.736 120.495 121.223 0.013 0.000 2.636 73 L HA -0.099 4.248 4.340 0.012 0.000 0.163 73 L C 0.292 177.168 176.870 0.009 0.000 1.052 73 L CA -0.162 54.684 54.840 0.011 0.000 1.170 73 L CB 0.489 42.555 42.059 0.011 0.000 1.864 73 L HN 0.000 8.238 8.230 0.013 0.000 0.472 74 R N -0.341 120.163 120.500 0.008 0.000 2.390 74 R HA 0.006 4.351 4.340 0.007 0.000 0.291 74 R C 0.092 176.396 176.300 0.007 0.000 1.070 74 R CA 0.318 56.423 56.100 0.007 0.000 1.014 74 R CB -0.192 30.112 30.300 0.006 0.000 1.007 74 R HN 0.163 8.438 8.270 0.008 0.000 0.466 75 G N 1.956 110.760 108.800 0.006 0.000 2.929 75 G HA2 0.026 3.989 3.960 0.005 0.000 0.123 75 G HA3 0.026 3.989 3.960 0.006 0.000 0.123 75 G C -1.066 173.837 174.900 0.005 0.000 1.212 75 G CA -0.219 44.884 45.100 0.005 0.000 1.238 75 G HN 0.090 8.383 8.290 0.006 0.000 0.617 76 G N 0.000 108.803 108.800 0.005 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 0.005 0.000 0.925