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 2den_1_B 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 4.441 4.480 -0.066 0.000 0.000 1 M C 0.000 176.233 176.300 -0.112 0.000 0.000 1 M CA 0.000 55.255 55.300 -0.074 0.000 0.000 1 M CB 0.000 32.559 32.600 -0.068 0.000 0.000 2 Q N 2.832 122.542 119.800 -0.150 0.000 2.257 2 Q HA 0.753 5.110 4.340 -0.226 -0.152 0.255 2 Q C -1.453 174.328 176.000 -0.364 0.000 0.920 2 Q CA -0.998 54.651 55.803 -0.256 0.000 0.927 2 Q CB 2.019 30.589 28.738 -0.280 0.000 1.229 2 Q HN 0.384 8.579 8.270 -0.125 0.000 0.433 3 I N -1.694 118.631 120.570 -0.407 0.000 2.892 3 I HA 0.408 4.367 4.170 -0.351 0.000 0.306 3 I C -2.272 173.542 176.117 -0.505 0.000 1.078 3 I CA -1.590 59.485 61.300 -0.375 0.000 1.032 3 I CB 3.838 41.733 38.000 -0.174 0.000 1.229 3 I HN 0.170 8.175 8.210 -0.343 0.000 0.435 4 F N 1.294 121.238 119.950 -0.010 0.000 2.427 4 F HA 0.449 5.102 4.527 -0.001 -0.126 0.348 4 F C -0.837 174.959 175.800 -0.006 0.000 1.125 4 F CA -2.086 55.911 58.000 -0.005 0.000 0.989 4 F CB 2.029 41.027 39.000 -0.003 0.000 1.165 4 F HN 0.524 8.839 8.300 0.024 0.000 0.442 5 V N 4.675 124.687 119.914 0.163 0.000 2.304 5 V HA 0.353 4.709 4.120 0.094 -0.179 0.269 5 V C -1.112 175.057 176.094 0.126 0.000 1.036 5 V CA -1.113 61.253 62.300 0.110 0.000 0.840 5 V CB -0.219 31.645 31.823 0.069 0.000 1.036 5 V HN 0.852 9.137 8.190 0.158 0.000 0.466 6 K N 9.502 129.979 120.400 0.129 0.000 2.213 6 K HA 0.555 5.107 4.320 0.133 -0.153 0.270 6 K C 0.336 177.095 176.600 0.265 0.000 1.002 6 K CA -1.517 54.872 56.287 0.169 0.000 0.868 6 K CB 2.600 35.190 32.500 0.150 0.000 1.093 6 K HN 0.971 9.274 8.250 0.089 0.000 0.454 7 T N 3.600 118.248 114.554 0.157 0.000 2.753 7 T HA 0.289 4.881 4.350 0.115 -0.173 0.309 7 T C 0.565 175.292 174.700 0.045 0.000 1.043 7 T CA -0.487 61.675 62.100 0.103 0.000 0.964 7 T CB 1.331 70.233 68.868 0.056 0.000 1.206 7 T HN 0.664 8.866 8.240 0.117 0.109 0.528 8 L N -1.356 119.855 121.223 -0.020 0.000 2.095 8 L HA -0.122 4.119 4.340 -0.165 0.000 0.204 8 L C 1.874 178.716 176.870 -0.045 0.000 1.080 8 L CA 2.598 57.390 54.840 -0.080 0.000 0.759 8 L CB 0.066 42.082 42.059 -0.071 0.000 0.914 8 L HN 0.552 8.780 8.230 -0.004 0.000 0.439 9 T N -6.275 108.269 114.554 -0.016 0.000 2.746 9 T HA -0.213 4.128 4.350 -0.015 0.000 0.267 9 T C 0.935 175.635 174.700 0.001 0.000 1.039 9 T CA 1.554 63.650 62.100 -0.008 0.000 1.142 9 T CB 0.132 69.000 68.868 0.000 0.000 0.866 9 T HN -0.402 7.833 8.240 -0.008 0.000 0.444 10 G N -0.196 108.614 108.800 0.017 0.000 2.977 10 G HA2 -0.282 3.701 3.960 0.038 0.000 0.211 10 G HA3 -0.282 3.688 3.960 0.016 0.000 0.211 10 G C -1.554 173.368 174.900 0.037 0.000 0.994 10 G CA -0.386 44.730 45.100 0.027 0.000 0.795 10 G HN -0.745 7.558 8.290 0.023 0.000 0.518 11 K N 3.425 123.846 120.400 0.035 0.000 2.453 11 K HA -0.146 4.194 4.320 0.033 0.000 0.280 11 K C -1.334 175.301 176.600 0.059 0.000 1.045 11 K CA 0.883 57.194 56.287 0.040 0.000 1.059 11 K CB 0.302 32.823 32.500 0.034 0.000 0.901 11 K HN -0.369 7.898 8.250 0.029 0.000 0.475 12 T N 7.207 121.798 114.554 0.061 0.000 2.807 12 T HA 0.734 5.369 4.350 0.101 -0.225 0.279 12 T C -0.560 174.201 174.700 0.102 0.000 0.993 12 T CA -1.303 60.850 62.100 0.088 0.000 0.970 12 T CB 1.400 70.312 68.868 0.073 0.000 0.950 12 T HN -0.101 8.168 8.240 0.048 0.000 0.441 13 I N 2.059 122.698 120.570 0.114 0.000 2.603 13 I HA 0.531 4.756 4.170 0.092 0.000 0.300 13 I C -1.367 174.817 176.117 0.112 0.000 1.017 13 I CA -2.115 59.243 61.300 0.096 0.000 1.098 13 I CB 3.149 41.184 38.000 0.059 0.000 1.279 13 I HN 0.896 9.071 8.210 0.117 0.105 0.437 14 T N 2.934 117.538 114.554 0.082 0.000 2.856 14 T HA 0.395 4.867 4.350 -0.032 -0.141 0.292 14 T C -1.035 173.638 174.700 -0.045 0.000 0.980 14 T CA -1.076 61.027 62.100 0.006 0.000 1.091 14 T CB 1.133 70.010 68.868 0.014 0.000 0.936 14 T HN 0.221 8.507 8.240 0.076 0.000 0.503 15 L N 3.992 125.151 121.223 -0.107 0.000 2.408 15 L HA 0.425 4.732 4.340 -0.054 0.000 0.268 15 L C -2.273 174.531 176.870 -0.110 0.000 0.986 15 L CA -0.390 54.401 54.840 -0.083 0.000 0.820 15 L CB 4.330 46.352 42.059 -0.062 0.000 1.303 15 L HN 0.055 8.173 8.230 -0.187 0.000 0.411 16 E N 5.142 125.296 120.200 -0.077 0.000 2.055 16 E HA 0.362 4.655 4.350 -0.096 0.000 0.274 16 E C -1.238 175.327 176.600 -0.059 0.000 0.949 16 E CA -0.402 55.954 56.400 -0.074 0.000 0.775 16 E CB 0.196 29.863 29.700 -0.055 0.000 1.097 16 E HN 0.323 8.649 8.360 -0.057 0.000 0.404 17 V N -1.184 118.690 119.914 -0.067 0.000 3.160 17 V HA 0.488 4.583 4.120 -0.042 0.000 0.310 17 V C -1.277 174.787 176.094 -0.051 0.000 1.181 17 V CA -3.040 59.228 62.300 -0.052 0.000 1.047 17 V CB 2.983 34.775 31.823 -0.052 0.000 1.068 17 V HN -0.091 8.049 8.190 -0.084 0.000 0.441 18 E N 0.204 120.380 120.200 -0.040 0.000 2.222 18 E HA 0.532 4.858 4.350 -0.040 0.000 0.267 18 E C -1.169 175.409 176.600 -0.036 0.000 0.963 18 E CA -3.640 52.739 56.400 -0.037 0.000 0.837 18 E CB 0.229 29.912 29.700 -0.029 0.000 1.183 18 E HN 0.322 9.073 8.360 -0.035 -0.411 0.403 19 P HA -0.100 4.297 4.420 -0.039 0.000 0.219 19 P C 0.182 177.466 177.300 -0.028 0.000 1.146 19 P CA 2.334 65.414 63.100 -0.034 0.000 0.808 19 P CB 0.407 32.089 31.700 -0.031 0.000 0.779 20 S N -5.995 109.690 115.700 -0.025 0.000 2.593 20 S HA -0.063 4.393 4.470 -0.023 0.000 0.217 20 S C -0.892 173.697 174.600 -0.017 0.000 0.966 20 S CA -0.269 57.919 58.200 -0.021 0.000 0.914 20 S CB -0.108 63.080 63.200 -0.019 0.000 0.776 20 S HN -0.231 8.031 8.310 -0.025 0.033 0.523 21 D N 3.792 124.181 120.400 -0.018 0.000 2.351 21 D HA 0.099 4.732 4.640 -0.013 0.000 0.251 21 D C -0.825 175.472 176.300 -0.005 0.000 1.137 21 D CA 0.861 54.852 54.000 -0.014 0.000 0.879 21 D CB 1.379 42.167 40.800 -0.020 0.000 1.181 21 D HN -0.379 7.778 8.370 -0.023 0.200 0.448 22 T N 2.630 117.184 114.554 -0.000 0.000 2.913 22 T HA 0.081 4.564 4.350 0.017 -0.123 0.297 22 T C 1.355 176.066 174.700 0.019 0.000 1.029 22 T CA -0.207 61.901 62.100 0.012 0.000 1.104 22 T CB 1.106 69.980 68.868 0.010 0.000 0.964 22 T HN 0.188 8.426 8.240 -0.003 0.000 0.532 23 I N 2.971 123.565 120.570 0.040 0.000 2.335 23 I HA -0.471 3.713 4.170 0.023 0.000 0.251 23 I C 1.638 177.768 176.117 0.022 0.000 1.129 23 I CA 1.842 63.164 61.300 0.037 0.000 1.402 23 I CB -1.873 36.168 38.000 0.068 0.000 1.069 23 I HN 0.918 9.057 8.210 0.057 0.105 0.424 24 E N -0.111 120.103 120.200 0.023 0.000 2.077 24 E HA -0.415 3.945 4.350 0.017 0.000 0.193 24 E C 2.254 178.860 176.600 0.009 0.000 0.989 24 E CA 3.347 59.757 56.400 0.016 0.000 0.800 24 E CB -0.284 29.425 29.700 0.016 0.000 0.746 24 E HN -0.295 8.066 8.360 0.029 0.017 0.452 25 N N -0.862 117.842 118.700 0.006 0.000 2.244 25 N HA -0.211 4.529 4.740 0.001 0.000 0.183 25 N C 2.302 177.811 175.510 -0.002 0.000 1.016 25 N CA 2.630 55.681 53.050 0.001 0.000 0.866 25 N CB -0.289 38.196 38.487 -0.003 0.000 0.980 25 N HN -0.721 7.570 8.380 0.008 0.093 0.430 26 V N 0.611 120.523 119.914 -0.003 0.000 2.295 26 V HA -0.638 3.474 4.120 -0.013 0.000 0.246 26 V C 1.519 177.611 176.094 -0.003 0.000 1.049 26 V CA 4.650 66.946 62.300 -0.008 0.000 1.024 26 V CB -0.264 31.553 31.823 -0.011 0.000 0.648 26 V HN -0.238 7.845 8.190 0.001 0.107 0.447 27 K N -0.891 119.511 120.400 0.002 0.000 2.097 27 K HA -0.252 4.247 4.320 0.007 -0.175 0.206 27 K C 2.413 179.016 176.600 0.005 0.000 1.049 27 K CA 3.225 59.516 56.287 0.006 0.000 0.933 27 K CB -0.285 32.221 32.500 0.009 0.000 0.717 27 K HN -0.441 7.811 8.250 0.004 0.000 0.442 28 A N -1.062 121.759 122.820 0.003 0.000 1.972 28 A HA -0.191 4.131 4.320 0.004 0.000 0.219 28 A C 1.971 179.556 177.584 0.001 0.000 1.169 28 A CA 2.874 54.913 52.037 0.002 0.000 0.635 28 A CB -0.605 18.396 19.000 0.002 0.000 0.810 28 A HN -0.291 7.771 8.150 0.003 0.090 0.446 29 K N -1.425 118.974 120.400 -0.002 0.000 2.076 29 K HA -0.246 4.071 4.320 -0.004 0.000 0.204 29 K C 2.400 178.999 176.600 -0.001 0.000 1.051 29 K CA 2.895 59.180 56.287 -0.004 0.000 0.949 29 K CB 0.019 32.513 32.500 -0.009 0.000 0.726 29 K HN -0.581 7.544 8.250 -0.002 0.124 0.443 30 I N 0.134 120.705 120.570 0.002 0.000 2.226 30 I HA -0.575 3.599 4.170 0.007 0.000 0.245 30 I C 1.263 177.385 176.117 0.008 0.000 1.100 30 I CA 4.353 65.657 61.300 0.007 0.000 1.374 30 I CB -0.135 37.872 38.000 0.011 0.000 1.057 30 I HN -0.120 8.015 8.210 0.001 0.076 0.413 31 Q N 0.524 120.329 119.800 0.007 0.000 2.124 31 Q HA -0.392 4.131 4.340 0.009 -0.177 0.202 31 Q C 2.528 178.532 176.000 0.006 0.000 0.977 31 Q CA 3.367 59.175 55.803 0.007 0.000 0.850 31 Q CB -0.292 28.450 28.738 0.006 0.000 0.901 31 Q HN 0.116 8.389 8.270 0.006 0.000 0.429 32 D N -0.949 119.453 120.400 0.004 0.000 2.178 32 D HA -0.201 4.441 4.640 0.003 0.000 0.202 32 D C 1.085 177.387 176.300 0.004 0.000 0.974 32 D CA 2.695 56.697 54.000 0.003 0.000 0.841 32 D CB 0.106 40.907 40.800 0.001 0.000 0.953 32 D HN -0.438 7.830 8.370 0.003 0.103 0.478 33 K N -4.000 116.404 120.400 0.005 0.000 2.348 33 K HA 0.040 4.364 4.320 0.006 0.000 0.194 33 K C 1.395 178.002 176.600 0.010 0.000 1.052 33 K CA 1.364 57.655 56.287 0.007 0.000 1.004 33 K CB 1.203 33.708 32.500 0.007 0.000 0.873 33 K HN -0.754 7.381 8.250 0.005 0.118 0.523 34 E N -3.068 117.138 120.200 0.011 0.000 2.372 34 E HA 0.078 4.437 4.350 0.014 0.000 0.201 34 E C 0.412 177.018 176.600 0.011 0.000 0.938 34 E CA -0.521 55.887 56.400 0.013 0.000 0.944 34 E CB 0.971 30.681 29.700 0.017 0.000 0.937 34 E HN -0.021 8.244 8.360 0.010 0.101 0.495 35 G N -0.893 107.912 108.800 0.009 0.000 2.141 35 G HA2 -0.287 3.747 3.960 0.007 0.000 0.242 35 G HA3 -0.287 3.677 3.960 0.008 0.000 0.242 35 G C -0.409 174.496 174.900 0.008 0.000 0.982 35 G CA 0.317 45.422 45.100 0.008 0.000 0.662 35 G HN -0.131 8.045 8.290 0.009 0.119 0.527 36 I N 1.571 122.146 120.570 0.010 0.000 2.304 36 I HA 0.198 4.374 4.170 0.009 0.000 0.291 36 I C -1.999 174.124 176.117 0.009 0.000 1.018 36 I CA -3.478 57.828 61.300 0.010 0.000 1.260 36 I CB 0.690 38.697 38.000 0.013 0.000 1.390 36 I HN -0.520 7.648 8.210 0.011 0.048 0.475 37 P HA 0.124 4.548 4.420 0.007 0.000 0.268 37 P C -1.263 176.042 177.300 0.008 0.000 1.204 37 P CA -1.182 61.922 63.100 0.007 0.000 0.768 37 P CB -0.625 31.079 31.700 0.006 0.000 0.842 38 P HA -0.283 4.143 4.420 0.010 0.000 0.218 38 P C 1.331 178.637 177.300 0.010 0.000 1.146 38 P CA 2.453 65.558 63.100 0.009 0.000 0.813 38 P CB 0.122 31.828 31.700 0.009 0.000 0.778 39 D N -3.718 116.687 120.400 0.009 0.000 2.182 39 D HA -0.266 4.379 4.640 0.009 0.000 0.201 39 D C 1.023 177.328 176.300 0.008 0.000 0.986 39 D CA 2.704 56.709 54.000 0.008 0.000 0.847 39 D CB -0.156 40.649 40.800 0.007 0.000 0.942 39 D HN 0.238 8.571 8.370 0.008 0.043 0.467 40 Q N -3.612 116.193 119.800 0.008 0.000 2.282 40 Q HA 0.151 4.496 4.340 0.007 0.000 0.206 40 Q C -0.593 175.413 176.000 0.010 0.000 0.878 40 Q CA -0.425 55.383 55.803 0.008 0.000 0.944 40 Q CB 1.199 29.941 28.738 0.007 0.000 1.100 40 Q HN -0.388 7.756 8.270 0.009 0.131 0.509 41 Q N 0.659 120.466 119.800 0.012 0.000 2.664 41 Q HA -0.016 4.334 4.340 0.018 0.000 0.223 41 Q C -0.595 175.414 176.000 0.015 0.000 1.298 41 Q CA -0.106 55.706 55.803 0.015 0.000 0.965 41 Q CB -0.528 28.220 28.738 0.015 0.000 1.510 41 Q HN -0.509 7.559 8.270 0.011 0.209 0.567 42 R N 5.399 125.908 120.500 0.015 0.000 3.657 42 R HA 0.034 4.380 4.340 0.011 0.000 0.220 42 R C -1.239 175.073 176.300 0.020 0.000 1.548 42 R CA -1.318 54.790 56.100 0.014 0.000 1.465 42 R CB -0.336 29.971 30.300 0.010 0.000 1.330 42 R HN 0.372 8.651 8.270 0.015 0.000 0.707 43 L N 5.005 126.239 121.223 0.018 0.000 2.562 43 L HA -0.166 4.383 4.340 0.051 -0.179 0.271 43 L C -1.222 175.657 176.870 0.016 0.000 1.167 43 L CA 0.741 55.596 54.840 0.024 0.000 0.917 43 L CB 0.163 42.224 42.059 0.004 0.000 1.187 43 L HN -0.317 7.873 8.230 0.012 0.048 0.482 44 I N 3.541 124.148 120.570 0.062 0.000 2.447 44 I HA 0.309 4.619 4.170 0.014 -0.132 0.287 44 I C -1.233 174.967 176.117 0.139 0.000 1.023 44 I CA -2.708 58.629 61.300 0.062 0.000 1.083 44 I CB 1.412 39.442 38.000 0.050 0.000 1.245 44 I HN 0.496 8.765 8.210 0.099 0.000 0.434 45 F N 9.116 129.021 119.950 -0.074 0.000 2.451 45 F HA 0.190 4.683 4.527 -0.057 0.000 0.356 45 F C -0.531 175.258 175.800 -0.019 0.000 1.178 45 F CA -2.755 55.207 58.000 -0.064 0.000 1.210 45 F CB 0.004 38.936 39.000 -0.113 0.000 1.504 45 F HN 0.914 9.187 8.300 0.117 0.098 0.598 46 A N 5.652 128.324 122.820 -0.247 0.000 2.783 46 A HA -0.360 3.926 4.320 -0.056 0.000 0.292 46 A C -0.308 177.193 177.584 -0.139 0.000 1.495 46 A CA 0.944 52.837 52.037 -0.240 0.000 0.787 46 A CB -1.830 16.863 19.000 -0.512 0.000 1.017 46 A HN 0.386 8.498 8.150 -0.063 0.000 0.516 47 G N -6.029 102.740 108.800 -0.052 0.000 2.278 47 G HA2 -0.324 3.629 3.960 -0.013 0.000 0.210 47 G HA3 -0.324 3.615 3.960 -0.036 0.000 0.210 47 G C -0.666 174.231 174.900 -0.005 0.000 1.000 47 G CA -0.394 44.691 45.100 -0.026 0.000 0.635 47 G HN 0.003 8.265 8.290 -0.015 0.020 0.495 48 K N 3.925 124.327 120.400 0.004 0.000 2.316 48 K HA 0.034 4.379 4.320 0.041 0.000 0.289 48 K C -1.224 175.352 176.600 -0.040 0.000 1.070 48 K CA -0.873 55.433 56.287 0.031 0.000 0.928 48 K CB 0.512 33.085 32.500 0.122 0.000 1.039 48 K HN -0.175 7.866 8.250 -0.026 0.193 0.480 49 Q N 6.709 126.483 119.800 -0.042 0.000 2.313 49 Q HA -0.115 4.189 4.340 -0.060 0.000 0.266 49 Q C -0.760 175.097 176.000 -0.238 0.000 0.989 49 Q CA 0.534 56.293 55.803 -0.073 0.000 0.890 49 Q CB 0.729 29.466 28.738 -0.002 0.000 1.200 49 Q HN 0.478 8.752 8.270 0.007 0.000 0.396 50 L N 7.715 128.778 121.223 -0.266 0.000 2.259 50 L HA 0.208 3.945 4.340 -1.004 0.000 0.288 50 L C -1.476 175.372 176.870 -0.037 0.000 1.051 50 L CA -1.172 53.429 54.840 -0.399 0.000 0.824 50 L CB -0.278 41.592 42.059 -0.315 0.000 1.206 50 L HN -0.065 8.076 8.230 -0.150 0.000 0.429 51 E N 4.765 125.070 120.200 0.175 0.000 2.344 51 E HA -0.147 4.262 4.350 0.099 0.000 0.270 51 E C 0.595 177.278 176.600 0.137 0.000 1.021 51 E CA -0.205 56.294 56.400 0.167 0.000 0.887 51 E CB 1.535 31.357 29.700 0.202 0.000 0.997 51 E HN 0.113 8.717 8.360 0.407 0.000 0.429 52 D N 6.350 126.796 120.400 0.076 0.000 2.158 52 D HA -0.293 4.378 4.640 0.052 0.000 0.197 52 D C 1.419 177.752 176.300 0.054 0.000 0.995 52 D CA 3.870 57.903 54.000 0.055 0.000 0.846 52 D CB -0.342 40.479 40.800 0.035 0.000 0.941 52 D HN 0.372 8.779 8.370 0.062 0.000 0.456 53 G N -2.865 105.966 108.800 0.052 0.000 2.598 53 G HA2 -0.175 3.800 3.960 0.025 0.000 0.215 53 G HA3 -0.175 3.801 3.960 0.027 0.000 0.215 53 G C -0.082 174.836 174.900 0.030 0.000 1.131 53 G CA 0.140 45.260 45.100 0.034 0.000 0.785 53 G HN 0.170 8.479 8.290 0.057 0.015 0.539 54 R N 0.398 120.936 120.500 0.062 0.000 2.553 54 R HA 0.381 4.707 4.340 -0.024 0.000 0.263 54 R C -0.618 175.712 176.300 0.049 0.000 1.066 54 R CA -2.824 53.294 56.100 0.029 0.000 1.135 54 R CB 1.441 31.752 30.300 0.018 0.000 1.148 54 R HN -0.448 7.698 8.270 0.104 0.186 0.558 55 T N -4.260 110.294 114.554 0.000 0.000 2.936 55 T HA 0.552 5.029 4.350 0.027 -0.111 0.282 55 T C 1.329 176.057 174.700 0.046 0.000 1.003 55 T CA -2.181 59.927 62.100 0.013 0.000 1.005 55 T CB 2.805 71.661 68.868 -0.019 0.000 1.097 55 T HN 0.404 9.031 8.240 -0.062 -0.424 0.532 56 L N -0.936 120.303 121.223 0.026 0.000 2.131 56 L HA -0.342 4.034 4.340 0.060 0.000 0.210 56 L C 1.976 178.844 176.870 -0.003 0.000 1.092 56 L CA 3.445 58.296 54.840 0.017 0.000 0.759 56 L CB -0.339 41.702 42.059 -0.031 0.000 0.903 56 L HN 0.322 8.556 8.230 0.007 0.000 0.435 57 S N -2.326 113.359 115.700 -0.025 0.000 2.453 57 S HA -0.206 4.242 4.470 -0.037 0.000 0.231 57 S C 2.222 176.785 174.600 -0.061 0.000 1.005 57 S CA 2.996 61.173 58.200 -0.039 0.000 0.949 57 S CB -0.767 62.410 63.200 -0.038 0.000 0.774 57 S HN -0.404 7.873 8.310 -0.024 0.018 0.510 58 D N 3.535 123.874 120.400 -0.101 0.000 2.117 58 D HA -0.179 4.349 4.640 -0.186 0.000 0.197 58 D C 0.629 176.747 176.300 -0.304 0.000 0.987 58 D CA 2.905 56.762 54.000 -0.238 0.000 0.829 58 D CB -0.025 40.550 40.800 -0.374 0.000 0.961 58 D HN -0.552 7.609 8.370 -0.071 0.166 0.460 59 Y N -4.800 115.471 120.300 -0.048 0.000 2.470 59 Y HA 0.070 4.616 4.550 -0.006 0.000 0.284 59 Y C -1.044 174.817 175.900 -0.065 0.000 1.188 59 Y CA -0.690 57.384 58.100 -0.044 0.000 1.269 59 Y CB -0.439 37.981 38.460 -0.066 0.000 1.094 59 Y HN -0.813 7.479 8.280 0.020 0.000 0.518 60 N N -1.630 117.086 118.700 0.027 0.000 2.735 60 N HA -0.419 4.313 4.740 -0.012 0.000 0.248 60 N C -0.959 174.526 175.510 -0.042 0.000 1.083 60 N CA 1.151 54.203 53.050 0.004 0.000 0.703 60 N CB -0.944 37.566 38.487 0.037 0.000 1.005 60 N HN -0.475 7.676 8.380 -0.012 0.222 0.550 61 I N 0.226 120.734 120.570 -0.102 0.000 2.389 61 I HA -0.148 3.822 4.170 -0.332 0.000 0.295 61 I C -0.298 175.745 176.117 -0.123 0.000 1.117 61 I CA 0.694 61.861 61.300 -0.222 0.000 1.317 61 I CB -1.309 36.517 38.000 -0.291 0.000 1.431 61 I HN -0.160 8.002 8.210 -0.059 0.013 0.521 62 Q N 7.224 126.974 119.800 -0.083 0.000 2.272 62 Q HA 0.073 4.390 4.340 -0.039 0.000 0.192 62 Q C 0.116 176.090 176.000 -0.043 0.000 1.059 62 Q CA -0.620 55.160 55.803 -0.039 0.000 1.084 62 Q CB 1.188 29.925 28.738 -0.000 0.000 1.139 62 Q HN 0.018 8.240 8.270 -0.080 0.000 0.593 63 K N -1.878 118.507 120.400 -0.025 0.000 2.202 63 K HA -0.185 4.095 4.320 -0.068 0.000 0.264 63 K C -0.144 176.461 176.600 0.008 0.000 1.010 63 K CA 0.978 57.245 56.287 -0.034 0.000 0.940 63 K CB 0.228 32.709 32.500 -0.031 0.000 0.983 63 K HN 0.030 8.271 8.250 -0.015 0.000 0.475 64 E N -2.106 118.088 120.200 -0.010 0.000 3.286 64 E HA -0.417 3.989 4.350 0.093 0.000 0.292 64 E C -1.007 175.743 176.600 0.250 0.000 0.928 64 E CA 1.450 57.949 56.400 0.165 0.000 0.982 64 E CB -1.167 28.677 29.700 0.240 0.000 1.500 64 E HN 0.902 9.195 8.360 -0.112 0.000 0.441 65 S N -1.572 114.198 115.700 0.116 0.000 2.565 65 S HA 0.040 4.632 4.470 0.204 0.000 0.276 65 S C -0.503 174.221 174.600 0.207 0.000 1.326 65 S CA 1.325 59.612 58.200 0.144 0.000 1.045 65 S CB 1.268 64.450 63.200 -0.030 0.000 0.918 65 S HN -0.775 7.495 8.310 0.017 0.050 0.505 66 T N 6.597 121.310 114.554 0.264 0.000 2.762 66 T HA 0.486 5.193 4.350 0.206 -0.234 0.303 66 T C -0.464 174.323 174.700 0.145 0.000 0.977 66 T CA -0.479 61.721 62.100 0.166 0.000 0.961 66 T CB 0.482 69.365 68.868 0.025 0.000 0.944 66 T HN 0.086 8.518 8.240 0.319 0.000 0.481 67 L N 6.712 127.994 121.223 0.099 0.000 2.325 67 L HA 0.186 4.693 4.340 0.278 0.000 0.279 67 L C -1.290 175.594 176.870 0.023 0.000 1.054 67 L CA -1.015 53.892 54.840 0.111 0.000 0.804 67 L CB 1.456 43.552 42.059 0.062 0.000 1.200 67 L HN 0.906 9.089 8.230 0.096 0.104 0.436 68 H N 3.355 122.494 119.070 0.115 0.000 2.640 68 H HA 0.520 5.403 4.556 0.059 -0.291 0.297 68 H C -0.760 174.592 175.328 0.041 0.000 1.073 68 H CA -1.744 54.340 56.048 0.059 0.000 1.305 68 H CB 0.604 30.384 29.762 0.029 0.000 1.404 68 H HN -0.053 8.332 8.280 0.175 0.000 0.459 69 L N 7.566 128.898 121.223 0.182 0.000 2.401 69 L HA 0.164 4.553 4.340 0.081 0.000 0.283 69 L C -2.029 174.882 176.870 0.067 0.000 1.151 69 L CA -0.719 54.180 54.840 0.098 0.000 0.942 69 L CB -0.166 41.940 42.059 0.077 0.000 1.283 69 L HN -0.086 8.164 8.230 0.214 0.108 0.442 70 V N 9.209 129.152 119.914 0.049 0.000 2.368 70 V HA 0.018 4.139 4.120 0.001 0.000 0.266 70 V C -1.418 174.683 176.094 0.012 0.000 1.045 70 V CA -0.210 62.099 62.300 0.015 0.000 0.899 70 V CB 0.879 32.704 31.823 0.004 0.000 1.006 70 V HN -0.269 7.956 8.190 0.058 0.000 0.470 71 L N 8.716 129.942 121.223 0.006 0.000 2.363 71 L HA 0.269 4.887 4.340 0.009 -0.273 0.286 71 L C -0.198 176.672 176.870 0.001 0.000 1.106 71 L CA -0.579 54.264 54.840 0.006 0.000 0.859 71 L CB -0.440 41.622 42.059 0.006 0.000 1.223 71 L HN 0.479 8.710 8.230 0.003 0.000 0.446 72 R N 6.778 127.280 120.500 0.002 0.000 2.296 72 R HA 0.091 4.430 4.340 -0.003 0.000 0.327 72 R C -1.434 174.867 176.300 0.001 0.000 1.137 72 R CA -0.683 55.417 56.100 0.000 0.000 1.020 72 R CB -0.266 30.035 30.300 0.001 0.000 1.110 72 R HN -0.102 8.171 8.270 0.005 0.000 0.499 73 L N 4.027 125.249 121.223 -0.000 0.000 2.400 73 L HA 0.253 4.594 4.340 0.002 0.000 0.264 73 L C 0.153 177.023 176.870 -0.000 0.000 1.061 73 L CA -0.722 54.118 54.840 0.000 0.000 0.799 73 L CB 1.819 43.878 42.059 0.000 0.000 1.240 73 L HN -0.345 7.884 8.230 -0.002 0.000 0.461 74 R N 2.479 122.979 120.500 0.000 0.000 2.870 74 R HA 0.132 4.472 4.340 -0.000 0.000 0.254 74 R C -0.165 176.134 176.300 -0.001 0.000 1.392 74 R CA -0.391 55.709 56.100 -0.000 0.000 1.322 74 R CB -1.009 29.291 30.300 0.001 0.000 1.205 74 R HN 0.393 8.663 8.270 0.001 0.000 0.597 75 G N 0.032 108.831 108.800 -0.002 0.000 2.579 75 G HA2 0.126 4.085 3.960 -0.002 0.000 0.292 75 G HA3 0.126 4.085 3.960 -0.002 0.000 0.292 75 G C -1.758 173.140 174.900 -0.003 0.000 1.484 75 G CA 0.283 45.382 45.100 -0.002 0.000 0.813 75 G HN -0.354 7.935 8.290 -0.002 0.000 0.515 76 G N 0.000 108.798 108.800 -0.003 0.000 5.446 76 G HA2 0.000 nan 3.960 nan 0.000 0.244 76 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 76 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 76 G HN 0.000 8.288 8.290 -0.003 0.000 0.925