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 2l49_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSNTISEKIV LMRKSEYLSR QQLADLTGVP YGTLSYYESG RSTPPTDVMM DATA SEQUENCE NILQTPQFTK YTLWFMTNQI APESGQIAPA LAHFGQNETT SPHSGQKTG 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 4.497 4.480 0.028 0.000 0.227 1 M C 0.000 176.346 176.300 0.077 0.000 1.140 1 M CA 0.000 55.329 55.300 0.049 0.000 0.988 1 M CB 0.000 32.627 32.600 0.045 0.000 1.302 2 S N 1.860 117.577 115.700 0.029 0.000 2.526 2 S HA 0.243 4.740 4.470 0.045 0.000 0.293 2 S C -1.356 173.193 174.600 -0.086 0.000 1.092 2 S CA -0.561 57.634 58.200 -0.010 0.000 0.980 2 S CB 1.306 64.488 63.200 -0.029 0.000 1.048 2 S HN 0.068 8.384 8.310 0.010 0.000 0.483 3 N N 3.858 122.427 118.700 -0.218 0.000 2.529 3 N HA 0.106 4.774 4.740 -0.119 0.000 0.278 3 N C -0.024 175.385 175.510 -0.168 0.000 1.146 3 N CA -0.242 52.682 53.050 -0.211 0.000 0.980 3 N CB 0.800 39.086 38.487 -0.335 0.000 1.124 3 N HN 0.176 8.350 8.380 -0.344 0.000 0.458 4 T N 0.928 115.426 114.554 -0.095 0.000 2.882 4 T HA 0.099 4.397 4.350 -0.087 0.000 0.287 4 T C 1.322 175.982 174.700 -0.067 0.000 1.014 4 T CA -0.115 61.939 62.100 -0.075 0.000 1.049 4 T CB 1.805 70.645 68.868 -0.046 0.000 1.001 4 T HN 0.067 8.266 8.240 -0.069 0.000 0.525 5 I N 2.316 122.846 120.570 -0.067 0.000 2.194 5 I HA -0.521 3.612 4.170 -0.062 0.000 0.246 5 I C 1.290 177.392 176.117 -0.025 0.000 1.093 5 I CA 3.477 64.744 61.300 -0.054 0.000 1.355 5 I CB -0.005 37.957 38.000 -0.063 0.000 1.046 5 I HN 0.365 8.532 8.210 -0.071 0.000 0.413 6 S N -1.944 113.740 115.700 -0.026 0.000 2.368 6 S HA -0.361 4.103 4.470 -0.011 0.000 0.225 6 S C 2.018 176.619 174.600 0.002 0.000 1.030 6 S CA 2.920 61.114 58.200 -0.011 0.000 0.999 6 S CB -0.226 62.971 63.200 -0.005 0.000 0.844 6 S HN -0.144 8.136 8.310 -0.035 0.008 0.459 7 E N 3.309 123.511 120.200 0.003 0.000 2.209 7 E HA -0.309 4.047 4.350 0.010 0.000 0.196 7 E C 1.506 178.137 176.600 0.051 0.000 0.993 7 E CA 2.990 59.401 56.400 0.018 0.000 0.819 7 E CB -0.606 29.101 29.700 0.011 0.000 0.745 7 E HN 0.229 8.505 8.360 -0.009 0.079 0.477 8 K N -3.016 117.437 120.400 0.088 0.000 2.360 8 K HA -0.178 4.276 4.320 0.224 0.000 0.201 8 K C 1.903 178.584 176.600 0.134 0.000 1.046 8 K CA 2.472 58.864 56.287 0.176 0.000 0.945 8 K CB -0.013 32.599 32.500 0.186 0.000 0.750 8 K HN -0.541 7.603 8.250 0.053 0.137 0.464 9 I N -4.732 115.854 120.570 0.026 0.000 4.018 9 I HA 0.073 4.167 4.170 -0.127 0.000 0.337 9 I C -0.453 175.587 176.117 -0.128 0.000 1.327 9 I CA -0.299 60.954 61.300 -0.079 0.000 1.100 9 I CB 0.604 38.564 38.000 -0.067 0.000 1.025 9 I HN -0.108 7.925 8.210 0.022 0.190 0.396 10 V N 0.505 120.377 119.914 -0.071 0.000 2.690 10 V HA -0.080 3.996 4.120 -0.072 0.000 0.240 10 V C 1.527 177.579 176.094 -0.070 0.000 1.078 10 V CA 2.658 64.921 62.300 -0.061 0.000 1.102 10 V CB 1.125 32.935 31.823 -0.021 0.000 0.800 10 V HN -0.341 7.626 8.190 -0.032 0.204 0.479 11 L N -2.076 119.113 121.223 -0.056 0.000 2.012 11 L HA -0.343 3.983 4.340 -0.024 0.000 0.210 11 L C 1.741 178.517 176.870 -0.156 0.000 1.073 11 L CA 4.081 58.885 54.840 -0.060 0.000 0.748 11 L CB -1.239 40.809 42.059 -0.019 0.000 0.891 11 L HN -0.139 8.073 8.230 -0.031 0.000 0.431 12 M N -3.428 116.006 119.600 -0.276 0.000 2.156 12 M HA -0.295 3.841 4.480 -0.573 0.000 0.264 12 M C 1.969 178.078 176.300 -0.319 0.000 1.067 12 M CA 2.907 57.895 55.300 -0.519 0.000 1.131 12 M CB -0.898 31.168 32.600 -0.890 0.000 1.368 12 M HN -0.514 7.642 8.290 -0.225 0.000 0.416 13 R N 0.638 120.980 120.500 -0.264 0.000 2.094 13 R HA -0.398 3.963 4.340 0.036 0.000 0.239 13 R C 2.222 178.522 176.300 0.001 0.000 1.137 13 R CA 3.366 59.405 56.100 -0.101 0.000 0.943 13 R CB -0.427 29.779 30.300 -0.157 0.000 0.850 13 R HN -0.154 7.936 8.270 -0.301 0.000 0.433 14 K N -2.783 117.593 120.400 -0.039 0.000 2.360 14 K HA -0.237 4.107 4.320 0.040 0.000 0.201 14 K C 2.194 178.761 176.600 -0.056 0.000 1.046 14 K CA 2.712 58.999 56.287 -0.001 0.000 0.945 14 K CB -0.283 32.228 32.500 0.018 0.000 0.750 14 K HN 0.145 8.357 8.250 -0.064 0.000 0.464 15 S N -0.713 114.893 115.700 -0.157 0.000 2.453 15 S HA -0.137 4.193 4.470 -0.234 0.000 0.231 15 S C 1.119 175.356 174.600 -0.605 0.000 1.005 15 S CA 2.510 60.531 58.200 -0.299 0.000 0.949 15 S CB -0.077 62.947 63.200 -0.293 0.000 0.774 15 S HN -0.381 7.648 8.310 -0.150 0.191 0.510 16 E N -0.190 119.776 120.200 -0.390 0.000 2.479 16 E HA 0.003 4.015 4.350 -0.564 0.000 0.193 16 E C -0.795 175.608 176.600 -0.329 0.000 1.049 16 E CA -0.470 55.680 56.400 -0.418 0.000 0.870 16 E CB 0.551 30.129 29.700 -0.203 0.000 0.944 16 E HN -0.472 7.621 8.360 -0.174 0.163 0.492 17 Y N -6.501 113.809 120.300 0.017 0.000 3.477 17 Y HA -0.417 4.143 4.550 0.017 0.000 0.216 17 Y C -1.062 174.851 175.900 0.023 0.000 1.296 17 Y CA 0.527 58.636 58.100 0.015 0.000 1.535 17 Y CB -3.291 35.171 38.460 0.003 0.000 1.482 17 Y HN -0.481 7.440 8.280 -0.271 0.197 0.597 18 L N -7.106 114.198 121.223 0.134 0.000 2.393 18 L HA 0.553 4.956 4.340 0.106 0.000 0.260 18 L C -0.948 175.986 176.870 0.106 0.000 1.002 18 L CA -1.476 53.431 54.840 0.111 0.000 0.818 18 L CB 3.501 45.621 42.059 0.102 0.000 1.369 18 L HN -0.906 7.387 8.230 0.105 0.000 0.412 19 S N 0.660 116.419 115.700 0.098 0.000 2.713 19 S HA 0.348 4.876 4.470 0.098 0.000 0.283 19 S C 1.264 175.945 174.600 0.135 0.000 1.161 19 S CA -1.591 56.673 58.200 0.107 0.000 0.999 19 S CB 2.804 66.061 63.200 0.096 0.000 1.039 19 S HN -0.409 8.183 8.310 0.088 -0.229 0.548 20 R N 1.399 122.002 120.500 0.172 0.000 2.117 20 R HA -0.426 3.964 4.340 0.083 0.000 0.243 20 R C 2.253 178.728 176.300 0.292 0.000 1.143 20 R CA 4.643 60.847 56.100 0.172 0.000 0.968 20 R CB -0.290 30.041 30.300 0.052 0.000 0.863 20 R HN 0.697 9.069 8.270 0.171 0.000 0.444 21 Q N -3.398 116.615 119.800 0.356 0.000 2.124 21 Q HA -0.328 4.206 4.340 0.324 0.000 0.202 21 Q C 2.105 178.166 176.000 0.102 0.000 0.977 21 Q CA 2.966 58.876 55.803 0.178 0.000 0.850 21 Q CB -1.378 27.293 28.738 -0.111 0.000 0.901 21 Q HN 0.520 8.983 8.270 0.348 0.016 0.429 22 Q N 0.137 119.993 119.800 0.093 0.000 1.993 22 Q HA -0.305 4.065 4.340 0.049 0.000 0.202 22 Q C 2.536 178.591 176.000 0.092 0.000 0.984 22 Q CA 3.095 58.943 55.803 0.075 0.000 0.837 22 Q CB -0.349 28.435 28.738 0.077 0.000 0.902 22 Q HN -0.476 7.736 8.270 0.106 0.122 0.423 23 L N -0.837 120.460 121.223 0.125 0.000 2.046 23 L HA -0.340 4.096 4.340 0.160 0.000 0.208 23 L C 1.467 178.397 176.870 0.100 0.000 1.077 23 L CA 2.672 57.598 54.840 0.144 0.000 0.747 23 L CB -0.178 41.984 42.059 0.171 0.000 0.896 23 L HN -0.643 7.666 8.230 0.133 0.000 0.432 24 A N -3.185 119.691 122.820 0.093 0.000 2.032 24 A HA -0.323 4.032 4.320 0.037 -0.014 0.221 24 A C 1.168 178.787 177.584 0.058 0.000 1.165 24 A CA 2.797 54.877 52.037 0.070 0.000 0.645 24 A CB -0.741 18.333 19.000 0.124 0.000 0.807 24 A HN 0.240 8.355 8.150 0.115 0.104 0.453 25 D N -3.530 116.906 120.400 0.059 0.000 2.327 25 D HA -0.001 4.658 4.640 0.032 0.000 0.205 25 D C 1.113 177.436 176.300 0.039 0.000 0.989 25 D CA 1.451 55.474 54.000 0.039 0.000 0.873 25 D CB 0.894 41.711 40.800 0.028 0.000 0.955 25 D HN -0.531 7.733 8.370 0.071 0.149 0.515 26 L N -2.609 118.646 121.223 0.053 0.000 2.240 26 L HA -0.111 4.251 4.340 0.036 0.000 0.211 26 L C 0.904 177.808 176.870 0.057 0.000 1.106 26 L CA 1.886 56.757 54.840 0.052 0.000 0.793 26 L CB 0.868 42.968 42.059 0.067 0.000 0.927 26 L HN -0.828 7.309 8.230 0.067 0.133 0.446 27 T N -7.211 107.381 114.554 0.063 0.000 2.985 27 T HA 0.098 4.484 4.350 0.060 0.000 0.254 27 T C 0.765 175.490 174.700 0.041 0.000 1.021 27 T CA -0.441 61.695 62.100 0.060 0.000 0.957 27 T CB 1.876 70.787 68.868 0.073 0.000 1.047 27 T HN -0.168 8.082 8.240 0.065 0.029 0.511 28 G N 0.844 109.665 108.800 0.034 0.000 2.195 28 G HA2 -0.203 3.769 3.960 0.021 0.000 0.246 28 G HA3 -0.203 3.770 3.960 0.022 0.000 0.246 28 G C 0.087 174.994 174.900 0.011 0.000 0.984 28 G CA -0.138 44.976 45.100 0.022 0.000 0.633 28 G HN -0.748 7.466 8.290 0.038 0.099 0.525 29 V N 3.066 122.983 119.914 0.005 0.000 2.655 29 V HA 0.022 4.119 4.120 -0.039 0.000 0.300 29 V C -1.398 174.668 176.094 -0.047 0.000 1.044 29 V CA -1.356 60.922 62.300 -0.037 0.000 1.095 29 V CB 0.555 32.342 31.823 -0.061 0.000 0.952 29 V HN -0.700 7.418 8.190 0.019 0.084 0.485 30 P HA 0.157 4.577 4.420 -0.001 0.000 0.271 30 P C -0.260 176.997 177.300 -0.072 0.000 1.220 30 P CA -0.479 62.590 63.100 -0.050 0.000 0.768 30 P CB 0.980 32.643 31.700 -0.063 0.000 0.848 31 Y N 8.249 128.482 120.300 -0.111 0.000 2.224 31 Y HA -0.436 4.038 4.550 -0.128 0.000 0.289 31 Y C 1.574 177.383 175.900 -0.152 0.000 1.146 31 Y CA 3.937 61.966 58.100 -0.120 0.000 1.182 31 Y CB -0.237 38.173 38.460 -0.084 0.000 0.983 31 Y HN 0.503 8.870 8.280 0.145 0.000 0.524 32 G N -4.641 104.176 108.800 0.028 0.000 2.475 32 G HA2 -0.282 3.669 3.960 -0.016 0.000 0.220 32 G HA3 -0.282 3.673 3.960 -0.008 0.000 0.220 32 G C 0.562 175.346 174.900 -0.192 0.000 1.125 32 G CA 2.230 47.298 45.100 -0.053 0.000 0.755 32 G HN 0.268 8.595 8.290 0.087 0.015 0.565 33 T N 1.715 116.137 114.554 -0.220 0.000 3.033 33 T HA 0.043 4.363 4.350 -0.050 0.000 0.248 33 T C 1.204 175.645 174.700 -0.433 0.000 1.040 33 T CA 2.154 64.110 62.100 -0.240 0.000 1.133 33 T CB 0.654 69.358 68.868 -0.274 0.000 0.895 33 T HN -0.784 7.208 8.240 -0.204 0.125 0.465 34 L N 2.307 123.201 121.223 -0.547 0.000 2.081 34 L HA -0.409 3.566 4.340 -0.609 0.000 0.212 34 L C 1.005 177.667 176.870 -0.347 0.000 1.080 34 L CA 2.937 57.485 54.840 -0.486 0.000 0.754 34 L CB -0.282 41.548 42.059 -0.382 0.000 0.893 34 L HN 0.182 8.136 8.230 -0.460 0.000 0.433 35 S N -1.140 114.225 115.700 -0.559 0.000 2.387 35 S HA -0.393 3.776 4.470 -0.502 0.000 0.230 35 S C 1.718 176.160 174.600 -0.262 0.000 1.035 35 S CA 3.399 61.277 58.200 -0.537 0.000 1.014 35 S CB -0.224 62.549 63.200 -0.712 0.000 0.836 35 S HN -0.214 7.673 8.310 -0.680 0.015 0.466 36 Y N -0.444 119.829 120.300 -0.044 0.000 2.420 36 Y HA -0.169 4.391 4.550 0.016 0.000 0.292 36 Y C 2.196 178.186 175.900 0.150 0.000 1.119 36 Y CA 1.895 60.027 58.100 0.054 0.000 1.229 36 Y CB -0.531 37.978 38.460 0.081 0.000 1.026 36 Y HN -0.476 7.545 8.280 -0.236 0.117 0.554 37 Y N 0.394 120.725 120.300 0.051 0.000 2.062 37 Y HA -0.322 4.245 4.550 0.029 0.000 0.272 37 Y C 3.162 179.055 175.900 -0.012 0.000 1.117 37 Y CA 1.536 59.642 58.100 0.010 0.000 1.095 37 Y CB -0.605 37.841 38.460 -0.024 0.000 0.985 37 Y HN -0.333 8.049 8.280 0.358 0.113 0.479 38 E N -2.030 118.253 120.200 0.140 0.000 2.267 38 E HA -0.335 4.035 4.350 0.033 0.000 0.197 38 E C 2.327 178.946 176.600 0.033 0.000 0.998 38 E CA 2.614 59.039 56.400 0.043 0.000 0.830 38 E CB -0.677 29.019 29.700 -0.007 0.000 0.751 38 E HN -0.309 8.136 8.360 0.141 0.000 0.491 39 S N -3.335 112.401 115.700 0.059 0.000 2.461 39 S HA -0.150 4.342 4.470 0.037 0.000 0.228 39 S C 0.808 175.442 174.600 0.056 0.000 1.005 39 S CA 1.697 59.935 58.200 0.063 0.000 0.942 39 S CB 0.483 63.748 63.200 0.110 0.000 0.776 39 S HN -0.596 7.621 8.310 0.087 0.145 0.514 40 G N 0.400 109.231 108.800 0.051 0.000 2.159 40 G HA2 -0.323 3.627 3.960 -0.016 0.000 0.256 40 G HA3 -0.323 3.637 3.960 0.000 0.000 0.256 40 G C 0.525 175.429 174.900 0.007 0.000 0.977 40 G CA 0.594 45.699 45.100 0.010 0.000 0.652 40 G HN -0.009 8.153 8.290 0.072 0.172 0.531 41 R N 0.253 120.783 120.500 0.051 0.000 2.117 41 R HA -0.261 4.065 4.340 -0.024 0.000 0.243 41 R C -0.172 176.093 176.300 -0.057 0.000 1.143 41 R CA 1.666 57.762 56.100 -0.008 0.000 0.968 41 R CB 0.441 30.725 30.300 -0.026 0.000 0.863 41 R HN 0.028 8.313 8.270 0.116 0.054 0.444 42 S N -4.814 110.861 115.700 -0.042 0.000 2.592 42 S HA 0.122 4.545 4.470 -0.078 0.000 0.275 42 S C -1.268 173.248 174.600 -0.140 0.000 1.169 42 S CA -0.531 57.621 58.200 -0.079 0.000 0.958 42 S CB 1.388 64.549 63.200 -0.066 0.000 1.095 42 S HN -0.743 7.555 8.310 -0.001 0.011 0.471 43 T N 8.338 122.811 114.554 -0.134 0.000 2.738 43 T HA 0.079 4.321 4.350 -0.179 0.000 0.277 43 T C -1.093 173.454 174.700 -0.254 0.000 0.981 43 T CA -0.933 61.065 62.100 -0.170 0.000 1.211 43 T CB -0.342 68.458 68.868 -0.113 0.000 0.932 43 T HN 0.183 8.363 8.240 -0.100 0.000 0.522 44 P HA 0.157 4.177 4.420 -0.666 0.000 0.273 44 P C -1.810 175.338 177.300 -0.254 0.000 1.250 44 P CA -1.437 61.300 63.100 -0.604 0.000 0.793 44 P CB -0.544 30.534 31.700 -1.036 0.000 1.011 45 P HA 0.105 4.498 4.420 -0.045 0.000 0.282 45 P C 0.034 177.318 177.300 -0.026 0.000 1.286 45 P CA -0.545 62.529 63.100 -0.043 0.000 0.777 45 P CB 0.561 32.273 31.700 0.019 0.000 1.184 46 T N -1.792 112.761 114.554 -0.003 0.000 3.051 46 T HA -0.070 4.282 4.350 0.003 0.000 0.255 46 T C 1.259 175.976 174.700 0.028 0.000 1.085 46 T CA 3.027 65.132 62.100 0.008 0.000 1.109 46 T CB -0.206 68.666 68.868 0.007 0.000 0.921 46 T HN 0.067 8.307 8.240 0.001 0.000 0.488 47 D N -0.197 120.224 120.400 0.035 0.000 2.183 47 D HA -0.130 4.533 4.640 0.039 0.000 0.203 47 D C 1.711 178.048 176.300 0.061 0.000 0.969 47 D CA 2.359 56.385 54.000 0.044 0.000 0.842 47 D CB -0.127 40.699 40.800 0.042 0.000 0.957 47 D HN 0.185 8.573 8.370 0.030 0.000 0.484 48 V N -0.962 119.001 119.914 0.081 0.000 2.426 48 V HA -0.256 3.923 4.120 0.100 0.000 0.242 48 V C 1.148 177.307 176.094 0.108 0.000 1.036 48 V CA 2.863 65.234 62.300 0.117 0.000 1.044 48 V CB 0.100 32.053 31.823 0.217 0.000 0.688 48 V HN -0.449 7.767 8.190 0.074 0.019 0.462 49 M N -0.100 119.548 119.600 0.081 0.000 2.089 49 M HA -0.412 4.112 4.480 0.073 0.000 0.257 49 M C 1.914 178.254 176.300 0.067 0.000 1.071 49 M CA 3.692 59.028 55.300 0.060 0.000 1.096 49 M CB -0.074 32.538 32.600 0.020 0.000 1.330 49 M HN -0.861 7.466 8.290 0.062 0.000 0.403 50 M N -4.458 115.180 119.600 0.063 0.000 2.296 50 M HA -0.257 4.269 4.480 0.076 0.000 0.265 50 M C 1.202 177.545 176.300 0.073 0.000 1.064 50 M CA 3.564 58.905 55.300 0.068 0.000 1.109 50 M CB -0.787 31.848 32.600 0.057 0.000 1.396 50 M HN -0.587 7.735 8.290 0.055 0.001 0.430 51 N N -0.951 117.792 118.700 0.072 0.000 2.520 51 N HA -0.217 4.564 4.740 0.067 0.000 0.185 51 N C 0.572 176.133 175.510 0.085 0.000 1.068 51 N CA 2.438 55.531 53.050 0.072 0.000 0.911 51 N CB -0.033 38.495 38.487 0.068 0.000 0.961 51 N HN -0.687 7.597 8.380 0.072 0.139 0.446 52 I N -3.331 117.290 120.570 0.086 0.000 2.731 52 I HA -0.066 4.167 4.170 0.106 0.000 0.260 52 I C 0.956 177.143 176.117 0.117 0.000 1.138 52 I CA -0.615 60.736 61.300 0.084 0.000 1.461 52 I CB -0.108 37.909 38.000 0.029 0.000 1.128 52 I HN -0.565 7.506 8.210 0.080 0.187 0.438 53 L N 0.078 121.366 121.223 0.107 0.000 2.270 53 L HA -0.086 4.365 4.340 0.185 0.000 0.210 53 L C 1.541 178.499 176.870 0.148 0.000 1.104 53 L CA 1.802 56.730 54.840 0.147 0.000 0.804 53 L CB -0.185 41.960 42.059 0.144 0.000 0.937 53 L HN -0.627 7.575 8.230 0.091 0.083 0.450 54 Q N -2.996 116.871 119.800 0.112 0.000 2.297 54 Q HA -0.316 4.069 4.340 0.074 0.000 0.208 54 Q C -0.138 175.911 176.000 0.082 0.000 0.981 54 Q CA 1.653 57.507 55.803 0.084 0.000 0.876 54 Q CB -0.345 28.434 28.738 0.067 0.000 0.921 54 Q HN -0.134 8.094 8.270 0.103 0.104 0.446 55 T N -3.065 111.560 114.554 0.118 0.000 2.908 55 T HA -0.115 4.274 4.350 0.064 0.000 0.325 55 T C -0.660 174.066 174.700 0.042 0.000 1.092 55 T CA -1.578 60.580 62.100 0.096 0.000 1.125 55 T CB 0.838 69.807 68.868 0.168 0.000 1.016 55 T HN -0.839 7.447 8.240 0.152 0.045 0.550 56 P HA -0.052 4.344 4.420 -0.041 0.000 0.221 56 P C 1.470 178.700 177.300 -0.117 0.000 1.150 56 P CA 1.968 65.036 63.100 -0.054 0.000 0.800 56 P CB 0.370 32.038 31.700 -0.053 0.000 0.787 57 Q N -2.952 116.730 119.800 -0.196 0.000 2.187 57 Q HA -0.139 4.026 4.340 -0.291 0.000 0.199 57 Q C 0.052 175.789 176.000 -0.438 0.000 0.957 57 Q CA 2.406 57.975 55.803 -0.391 0.000 0.857 57 Q CB -0.288 28.082 28.738 -0.612 0.000 0.929 57 Q HN 0.275 8.419 8.270 -0.160 0.029 0.453 58 F N -1.773 118.185 119.950 0.013 0.000 2.983 58 F HA 0.374 5.042 4.527 0.234 0.000 0.307 58 F C -0.667 175.114 175.800 -0.032 0.000 1.218 58 F CA -1.689 56.352 58.000 0.067 0.000 1.323 58 F CB -1.283 37.747 39.000 0.051 0.000 0.989 58 F HN -0.555 7.704 8.300 -0.069 0.000 0.509 59 T N -0.749 113.796 114.554 -0.014 0.000 3.009 59 T HA -0.067 4.295 4.350 0.019 0.000 0.258 59 T C 0.506 175.113 174.700 -0.155 0.000 1.063 59 T CA 2.000 64.069 62.100 -0.052 0.000 1.139 59 T CB 0.516 69.344 68.868 -0.067 0.000 0.890 59 T HN -0.571 7.537 8.240 -0.091 0.078 0.471 60 K N -1.731 118.433 120.400 -0.393 0.000 2.288 60 K HA -0.150 4.133 4.320 -0.303 -0.145 0.201 60 K C 0.003 176.233 176.600 -0.617 0.000 1.048 60 K CA 2.048 58.004 56.287 -0.551 0.000 0.956 60 K CB -0.160 31.861 32.500 -0.799 0.000 0.746 60 K HN -0.227 7.754 8.250 -0.449 0.000 0.461 61 Y N -3.169 116.949 120.300 -0.303 0.000 2.827 61 Y HA 0.288 4.367 4.550 -0.786 0.000 0.373 61 Y C -0.589 175.244 175.900 -0.112 0.000 1.198 61 Y CA -2.277 55.381 58.100 -0.737 0.000 1.589 61 Y CB -1.786 35.796 38.460 -1.463 0.000 1.682 61 Y HN -0.335 7.581 8.280 -0.548 0.035 0.506 62 T N -0.578 114.156 114.554 0.301 0.000 3.031 62 T HA -0.018 4.524 4.350 0.321 0.000 0.236 62 T C 0.678 175.664 174.700 0.478 0.000 1.005 62 T CA 0.845 63.152 62.100 0.345 0.000 1.230 62 T CB 0.899 69.876 68.868 0.181 0.000 0.913 62 T HN -0.647 7.653 8.240 0.201 0.060 0.419 63 L N -2.491 118.968 121.223 0.393 0.000 2.693 63 L HA 0.412 4.885 4.340 0.222 0.000 0.235 63 L C 1.249 178.309 176.870 0.318 0.000 1.127 63 L CA 0.349 55.357 54.840 0.280 0.000 0.914 63 L CB -0.440 41.718 42.059 0.166 0.000 1.193 63 L HN -0.316 8.112 8.230 0.330 0.000 0.502 64 W N -0.232 121.175 121.300 0.178 0.000 2.341 64 W HA -0.272 4.646 4.660 0.203 -0.136 0.283 64 W C -0.803 175.988 176.519 0.453 0.000 1.215 64 W CA 2.286 59.783 57.345 0.253 0.000 1.211 64 W CB -0.255 29.345 29.460 0.233 0.000 1.131 64 W HN -0.168 8.461 8.180 0.847 0.059 0.552 65 F N -5.473 113.822 119.950 -1.093 0.000 2.699 65 F HA 0.162 4.155 4.527 -0.890 0.000 0.295 65 F C 1.223 176.681 175.800 -0.570 0.000 1.052 65 F CA -0.192 57.063 58.000 -1.242 0.000 1.239 65 F CB 1.199 38.903 39.000 -2.161 0.000 1.018 65 F HN -0.754 7.298 8.300 -0.347 0.040 0.627 66 M N -1.183 118.301 119.600 -0.193 0.000 2.195 66 M HA -0.274 4.146 4.480 -0.100 0.000 0.260 66 M C 0.633 176.882 176.300 -0.084 0.000 1.066 66 M CA 3.097 58.348 55.300 -0.081 0.000 1.089 66 M CB 0.444 33.061 32.600 0.029 0.000 1.377 66 M HN 0.007 8.151 8.290 -0.137 0.063 0.411 67 T N -3.375 111.135 114.554 -0.073 0.000 3.262 67 T HA 0.201 4.511 4.350 -0.068 0.000 0.300 67 T C -1.976 172.686 174.700 -0.063 0.000 0.959 67 T CA -0.799 61.269 62.100 -0.054 0.000 0.936 67 T CB 1.459 70.323 68.868 -0.006 0.000 1.169 67 T HN -0.622 7.551 8.240 -0.061 0.031 0.532 68 N N -2.592 116.037 118.700 -0.119 0.000 2.740 68 N HA -0.384 4.383 4.740 -0.145 -0.114 0.248 68 N C -1.298 174.226 175.510 0.023 0.000 1.062 68 N CA 1.092 54.091 53.050 -0.086 0.000 0.704 68 N CB -1.494 36.947 38.487 -0.076 0.000 0.968 68 N HN -0.784 7.332 8.380 -0.185 0.153 0.547 69 Q N -2.761 117.082 119.800 0.071 0.000 2.295 69 Q HA 0.272 4.668 4.340 0.093 0.000 0.259 69 Q C -1.282 174.823 176.000 0.174 0.000 0.966 69 Q CA -1.199 54.666 55.803 0.103 0.000 0.763 69 Q CB 3.216 31.995 28.738 0.069 0.000 1.283 69 Q HN -0.920 7.391 8.270 0.069 0.000 0.445 70 I N 2.645 123.330 120.570 0.192 0.000 2.416 70 I HA 0.091 4.445 4.170 0.306 0.000 0.288 70 I C -1.086 175.115 176.117 0.140 0.000 1.051 70 I CA -0.405 61.029 61.300 0.223 0.000 1.375 70 I CB 0.792 38.928 38.000 0.226 0.000 1.407 70 I HN 0.177 8.484 8.210 0.162 0.000 0.516 71 A N 6.547 129.443 122.820 0.127 0.000 3.056 71 A HA 0.473 4.834 4.320 0.067 0.000 0.328 71 A C -1.072 176.539 177.584 0.045 0.000 1.233 71 A CA -3.429 48.654 52.037 0.076 0.000 0.965 71 A CB -0.348 18.695 19.000 0.072 0.000 1.123 71 A HN 0.362 8.607 8.150 0.159 0.000 0.502 72 P HA -0.138 4.390 4.420 -0.004 -0.111 0.223 72 P C 0.593 177.896 177.300 0.004 0.000 1.151 72 P CA 1.325 64.433 63.100 0.013 0.000 0.787 72 P CB 0.162 31.875 31.700 0.022 0.000 0.788 73 E N -2.060 118.148 120.200 0.013 0.000 2.267 73 E HA -0.224 4.129 4.350 0.005 0.000 0.197 73 E C 0.631 177.232 176.600 0.002 0.000 0.998 73 E CA 2.216 58.621 56.400 0.008 0.000 0.830 73 E CB -1.293 28.415 29.700 0.014 0.000 0.751 73 E HN 0.510 8.848 8.360 0.023 0.036 0.491 74 S N -3.326 112.375 115.700 0.000 0.000 2.539 74 S HA 0.103 4.569 4.470 -0.007 0.000 0.226 74 S C 0.046 174.631 174.600 -0.025 0.000 1.054 74 S CA 0.270 58.466 58.200 -0.007 0.000 0.910 74 S CB 1.941 65.142 63.200 0.002 0.000 0.818 74 S HN -0.652 7.617 8.310 0.005 0.044 0.490 75 G N 0.764 109.543 108.800 -0.035 0.000 2.244 75 G HA2 -0.215 3.703 3.960 -0.070 0.000 0.163 75 G HA3 -0.215 3.699 3.960 -0.076 0.000 0.163 75 G C -2.426 172.406 174.900 -0.112 0.000 1.064 75 G CA 0.024 45.081 45.100 -0.071 0.000 0.757 75 G HN -0.580 7.604 8.290 -0.021 0.094 0.484 76 Q N -0.338 119.418 119.800 -0.073 0.000 2.290 76 Q HA 0.452 4.692 4.340 -0.216 -0.029 0.269 76 Q C -2.022 173.968 176.000 -0.017 0.000 1.016 76 Q CA -1.105 54.649 55.803 -0.083 0.000 0.754 76 Q CB 2.725 31.476 28.738 0.020 0.000 1.247 76 Q HN -0.209 7.944 8.270 -0.033 0.098 0.451 77 I N -2.552 117.964 120.570 -0.089 0.000 3.279 77 I HA 0.284 4.550 4.170 0.160 0.000 0.315 77 I C -2.677 173.519 176.117 0.131 0.000 1.187 77 I CA -3.461 57.874 61.300 0.059 0.000 0.953 77 I CB 3.892 41.905 38.000 0.022 0.000 1.279 77 I HN -0.049 7.977 8.210 -0.305 0.000 0.465 78 A N -0.436 122.560 122.820 0.293 0.000 2.310 78 A HA 0.418 4.901 4.320 0.272 0.000 0.299 78 A C -1.523 176.179 177.584 0.197 0.000 1.147 78 A CA -2.532 49.726 52.037 0.370 0.000 0.818 78 A CB -0.393 18.947 19.000 0.565 0.000 1.096 78 A HN 0.082 8.390 8.150 0.264 0.000 0.495 79 P HA -0.014 4.433 4.420 0.045 0.000 0.288 79 P C 0.286 177.593 177.300 0.013 0.000 1.291 79 P CA -0.693 62.386 63.100 -0.035 0.000 0.766 79 P CB 0.832 32.333 31.700 -0.331 0.000 1.242 80 A N -1.014 121.803 122.820 -0.004 0.000 1.874 80 A HA -0.159 4.158 4.320 -0.005 0.000 0.214 80 A C 1.139 178.794 177.584 0.118 0.000 1.189 80 A CA 2.050 54.107 52.037 0.033 0.000 0.615 80 A CB -0.301 18.731 19.000 0.052 0.000 0.830 80 A HN 0.351 8.477 8.150 -0.041 0.000 0.443 81 L N -3.135 118.146 121.223 0.096 0.000 2.131 81 L HA -0.372 4.089 4.340 0.202 0.000 0.210 81 L C 2.144 179.137 176.870 0.206 0.000 1.092 81 L CA 2.223 57.149 54.840 0.144 0.000 0.759 81 L CB -0.652 41.439 42.059 0.055 0.000 0.903 81 L HN 0.163 8.409 8.230 0.026 0.000 0.435 82 A N -2.295 120.619 122.820 0.157 0.000 1.849 82 A HA -0.328 4.132 4.320 0.233 0.000 0.217 82 A C 0.471 178.355 177.584 0.500 0.000 1.202 82 A CA 1.691 53.891 52.037 0.271 0.000 0.629 82 A CB -0.060 19.071 19.000 0.219 0.000 0.834 82 A HN -0.278 7.892 8.150 0.065 0.019 0.447 83 H N -5.499 113.751 119.070 0.301 0.000 3.047 83 H HA -0.296 4.386 4.556 0.211 0.000 0.263 83 H C -1.087 174.474 175.328 0.389 0.000 1.168 83 H CA 1.290 57.507 56.048 0.282 0.000 1.152 83 H CB -1.181 28.716 29.762 0.225 0.000 1.278 83 H HN -0.249 8.183 8.280 0.254 0.000 0.339 84 F N -1.265 118.888 119.950 0.340 0.000 2.544 84 F HA 0.088 4.731 4.527 0.193 0.000 0.378 84 F C -0.923 175.019 175.800 0.236 0.000 1.112 84 F CA -0.612 57.559 58.000 0.285 0.000 1.115 84 F CB 2.634 41.849 39.000 0.358 0.000 1.436 84 F HN -0.396 8.258 8.300 0.681 0.054 0.496 85 G N -0.243 108.683 108.800 0.210 0.000 2.237 85 G HA2 -0.077 4.024 3.960 0.236 0.000 0.234 85 G HA3 -0.077 3.981 3.960 0.163 0.000 0.234 85 G C -1.784 173.110 174.900 -0.009 0.000 1.842 85 G CA -0.456 44.734 45.100 0.151 0.000 1.208 85 G HN -0.147 8.179 8.290 0.060 0.000 0.644 86 Q N 0.739 120.515 119.800 -0.040 0.000 2.527 86 Q HA 0.122 4.436 4.340 -0.043 0.000 0.280 86 Q C -2.838 173.135 176.000 -0.045 0.000 0.977 86 Q CA -1.258 54.498 55.803 -0.078 0.000 0.837 86 Q CB 2.350 30.980 28.738 -0.181 0.000 1.454 86 Q HN -0.138 8.141 8.270 0.015 0.000 0.387 87 N N 0.008 118.688 118.700 -0.034 0.000 3.185 87 N HA 0.176 4.898 4.740 -0.029 0.000 0.238 87 N C -1.324 174.174 175.510 -0.020 0.000 1.451 87 N CA 0.355 53.392 53.050 -0.022 0.000 0.888 87 N CB 1.526 40.012 38.487 -0.003 0.000 1.413 87 N HN 0.129 8.488 8.380 -0.035 0.000 0.511 88 E N 0.440 120.630 120.200 -0.016 0.000 2.343 88 E HA 0.218 4.561 4.350 -0.012 0.000 0.260 88 E C -0.832 175.763 176.600 -0.009 0.000 0.908 88 E CA 0.601 56.992 56.400 -0.014 0.000 0.814 88 E CB 1.364 31.053 29.700 -0.019 0.000 1.302 88 E HN 0.278 8.628 8.360 -0.016 0.000 0.408 89 T N 3.748 118.300 114.554 -0.003 0.000 3.427 89 T HA 0.192 4.541 4.350 -0.002 0.000 0.306 89 T C 0.151 174.852 174.700 0.002 0.000 1.733 89 T CA -0.569 61.531 62.100 0.000 0.000 1.599 89 T CB -0.047 68.824 68.868 0.005 0.000 0.964 89 T HN 0.114 8.353 8.240 -0.002 0.000 0.701 90 T N 2.988 117.541 114.554 -0.002 0.000 2.900 90 T HA 0.045 4.396 4.350 0.002 0.000 0.307 90 T C -0.489 174.213 174.700 0.003 0.000 1.065 90 T CA 0.804 62.904 62.100 -0.001 0.000 1.105 90 T CB 0.528 69.391 68.868 -0.007 0.000 0.979 90 T HN 0.120 8.357 8.240 -0.005 0.000 0.544 91 S N 4.721 120.427 115.700 0.009 0.000 2.564 91 S HA 0.222 4.699 4.470 0.013 0.000 0.141 91 S C -1.925 172.693 174.600 0.029 0.000 1.474 91 S CA -1.214 56.996 58.200 0.018 0.000 1.236 91 S CB 0.480 63.694 63.200 0.023 0.000 1.481 91 S HN 0.112 8.427 8.310 0.009 0.000 0.397 92 P HA 0.189 4.602 4.420 -0.012 0.000 0.282 92 P C -1.491 175.828 177.300 0.032 0.000 1.286 92 P CA -0.104 62.984 63.100 -0.019 0.000 0.777 92 P CB 0.619 32.274 31.700 -0.075 0.000 1.184 93 H N -3.181 115.888 119.070 -0.001 0.000 2.949 93 H HA 0.696 5.252 4.556 -0.001 0.000 0.356 93 H C -1.362 173.965 175.328 -0.001 0.000 1.212 93 H CA -1.090 54.957 56.048 -0.001 0.000 1.136 93 H CB 2.301 32.063 29.762 -0.001 0.000 1.869 93 H HN 0.317 8.361 8.280 -0.392 0.000 0.556 94 S N -1.466 114.346 115.700 0.186 0.000 2.643 94 S HA 0.654 5.178 4.470 0.090 0.000 0.270 94 S C -1.719 172.955 174.600 0.123 0.000 1.166 94 S CA 0.446 58.711 58.200 0.108 0.000 0.815 94 S CB 2.622 65.837 63.200 0.024 0.000 1.139 94 S HN 1.002 9.450 8.310 0.229 0.000 0.472 95 G N 0.796 109.643 108.800 0.078 0.000 2.307 95 G HA2 0.344 4.327 3.960 0.038 0.000 0.348 95 G HA3 0.344 4.339 3.960 0.058 0.000 0.348 95 G C -2.694 172.233 174.900 0.044 0.000 1.603 95 G CA -0.476 44.657 45.100 0.054 0.000 0.961 95 G HN 0.231 8.556 8.290 0.059 0.000 0.686 96 Q N -0.567 119.249 119.800 0.027 0.000 2.782 96 Q HA 0.450 4.804 4.340 0.023 0.000 0.308 96 Q C -1.712 174.297 176.000 0.014 0.000 0.883 96 Q CA -0.824 54.992 55.803 0.021 0.000 0.755 96 Q CB 2.890 31.639 28.738 0.018 0.000 1.454 96 Q HN 0.423 8.707 8.270 0.023 0.000 0.452 97 K N 1.152 121.558 120.400 0.011 0.000 3.088 97 K HA 0.256 4.580 4.320 0.007 0.000 0.193 97 K C -0.697 175.907 176.600 0.006 0.000 1.176 97 K CA 0.333 56.625 56.287 0.008 0.000 0.907 97 K CB 0.332 32.836 32.500 0.006 0.000 1.139 97 K HN 0.469 8.726 8.250 0.011 0.000 0.597 98 T N -1.296 113.261 114.554 0.006 0.000 2.953 98 T HA 0.060 4.413 4.350 0.005 0.000 0.247 98 T C 0.407 175.109 174.700 0.003 0.000 1.029 98 T CA -0.092 62.011 62.100 0.005 0.000 1.144 98 T CB 0.672 69.542 68.868 0.004 0.000 0.870 98 T HN -0.117 8.127 8.240 0.006 0.000 0.446 99 G N 0.000 108.802 108.800 0.003 0.000 5.446 99 G HA2 0.000 nan 3.960 nan 0.000 0.244 99 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 99 G CA 0.000 45.102 45.100 0.003 0.000 0.502 99 G HN 0.000 8.292 8.290 0.004 0.000 0.925