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 1fxt_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 4.447 4.480 -0.054 0.000 0.000 1 M C 0.000 176.228 176.300 -0.119 0.000 0.000 1 M CA 0.000 55.260 55.300 -0.067 0.000 0.000 1 M CB 0.000 32.568 32.600 -0.053 0.000 0.000 2 Q N 4.683 124.379 119.800 -0.174 0.000 2.560 2 Q HA 0.544 4.871 4.340 -0.279 -0.155 0.238 2 Q C -0.135 175.538 176.000 -0.545 0.000 1.079 2 Q CA -1.680 53.925 55.803 -0.329 0.000 0.866 2 Q CB 1.815 30.363 28.738 -0.317 0.000 1.153 2 Q HN 0.118 8.622 8.270 -0.131 -0.313 0.530 3 I N 0.442 120.783 120.570 -0.382 0.000 2.519 3 I HA 0.164 4.188 4.170 -0.243 0.000 0.287 3 I C -1.994 173.898 176.117 -0.375 0.000 1.047 3 I CA -0.191 60.925 61.300 -0.306 0.000 1.381 3 I CB 1.045 38.952 38.000 -0.156 0.000 1.417 3 I HN 0.019 8.057 8.210 -0.286 0.000 0.540 4 F N 5.119 125.045 119.950 -0.040 0.000 2.404 4 F HA 0.429 5.081 4.527 -0.039 -0.148 0.354 4 F C -0.044 175.715 175.800 -0.068 0.000 1.122 4 F CA -1.526 56.447 58.000 -0.045 0.000 1.080 4 F CB 1.184 40.162 39.000 -0.036 0.000 1.131 4 F HN 0.136 8.509 8.300 0.123 0.000 0.471 5 V N 5.402 125.361 119.914 0.074 0.000 2.368 5 V HA 0.064 4.323 4.120 -0.016 -0.149 0.266 5 V C -0.864 175.238 176.094 0.014 0.000 1.045 5 V CA -0.415 61.892 62.300 0.012 0.000 0.899 5 V CB 0.916 32.733 31.823 -0.010 0.000 1.006 5 V HN 0.784 9.019 8.190 0.075 0.000 0.470 6 K N 9.471 129.845 120.400 -0.043 0.000 2.278 6 K HA 0.074 4.388 4.320 -0.010 0.000 0.289 6 K C -0.517 176.086 176.600 0.005 0.000 1.080 6 K CA -1.357 54.906 56.287 -0.039 0.000 0.934 6 K CB -0.436 31.977 32.500 -0.144 0.000 1.093 6 K HN 0.378 8.572 8.250 -0.094 0.000 0.459 7 T N 2.532 117.096 114.554 0.017 0.000 2.788 7 T HA -0.077 4.286 4.350 0.021 0.000 0.287 7 T C 0.068 174.786 174.700 0.029 0.000 1.007 7 T CA -0.898 61.215 62.100 0.022 0.000 1.005 7 T CB 0.811 69.689 68.868 0.017 0.000 1.012 7 T HN -0.277 7.973 8.240 0.017 0.000 0.530 8 L N 0.797 122.036 121.223 0.026 0.000 2.865 8 L HA 0.233 4.589 4.340 0.027 0.000 0.233 8 L C 0.193 177.073 176.870 0.017 0.000 1.320 8 L CA -0.011 54.843 54.840 0.024 0.000 1.225 8 L CB -0.823 41.250 42.059 0.023 0.000 1.542 8 L HN 0.406 8.650 8.230 0.023 0.000 0.432 9 T N -4.030 110.534 114.554 0.016 0.000 3.098 9 T HA 0.110 4.466 4.350 0.011 0.000 0.256 9 T C 1.321 176.028 174.700 0.011 0.000 0.921 9 T CA -0.426 61.681 62.100 0.012 0.000 0.916 9 T CB 1.607 70.481 68.868 0.011 0.000 1.246 9 T HN -0.292 7.864 8.240 0.018 0.095 0.511 10 G N 3.596 112.404 108.800 0.012 0.000 2.659 10 G HA2 -0.406 3.559 3.960 0.009 0.000 0.212 10 G HA3 -0.406 3.559 3.960 0.008 0.000 0.212 10 G C -1.293 173.614 174.900 0.011 0.000 1.226 10 G CA -0.335 44.771 45.100 0.010 0.000 0.739 10 G HN -0.248 8.051 8.290 0.015 0.000 0.528 11 K N 6.040 126.448 120.400 0.012 0.000 2.395 11 K HA -0.122 4.207 4.320 0.015 0.000 0.283 11 K C -0.974 175.638 176.600 0.021 0.000 1.068 11 K CA 0.271 56.567 56.287 0.015 0.000 1.039 11 K CB 0.073 32.580 32.500 0.012 0.000 0.924 11 K HN -0.267 7.901 8.250 0.011 0.088 0.468 12 T N 7.020 121.591 114.554 0.029 0.000 2.859 12 T HA 0.296 4.669 4.350 0.038 0.000 0.281 12 T C -0.929 173.811 174.700 0.067 0.000 1.005 12 T CA -0.491 61.636 62.100 0.045 0.000 1.025 12 T CB 1.736 70.629 68.868 0.041 0.000 0.977 12 T HN 0.095 8.350 8.240 0.027 0.000 0.458 13 I N 5.213 125.826 120.570 0.073 0.000 2.404 13 I HA 0.455 4.649 4.170 0.040 0.000 0.293 13 I C -1.805 174.340 176.117 0.046 0.000 0.992 13 I CA -1.678 59.649 61.300 0.046 0.000 1.149 13 I CB 2.846 40.854 38.000 0.013 0.000 1.315 13 I HN -0.005 8.245 8.210 0.067 0.000 0.446 14 T N 6.706 121.259 114.554 -0.001 0.000 2.851 14 T HA 0.009 4.197 4.350 -0.269 0.000 0.298 14 T C -1.269 173.348 174.700 -0.137 0.000 0.977 14 T CA -0.500 61.521 62.100 -0.132 0.000 1.126 14 T CB 0.792 69.589 68.868 -0.118 0.000 0.916 14 T HN 0.326 8.574 8.240 0.014 0.000 0.529 15 L N 5.728 126.831 121.223 -0.200 0.000 2.343 15 L HA 0.417 4.694 4.340 -0.105 0.000 0.278 15 L C -2.333 174.444 176.870 -0.154 0.000 0.996 15 L CA -0.433 54.320 54.840 -0.145 0.000 0.831 15 L CB 3.839 45.822 42.059 -0.127 0.000 1.232 15 L HN 0.362 8.407 8.230 -0.308 0.000 0.413 16 E N 6.907 127.040 120.200 -0.112 0.000 2.046 16 E HA 0.297 4.575 4.350 -0.120 0.000 0.279 16 E C -0.589 175.964 176.600 -0.079 0.000 0.989 16 E CA -0.568 55.773 56.400 -0.099 0.000 0.798 16 E CB -0.541 29.114 29.700 -0.075 0.000 1.086 16 E HN 0.555 8.857 8.360 -0.096 0.000 0.399 17 V N -1.141 118.724 119.914 -0.082 0.000 3.206 17 V HA 0.441 4.528 4.120 -0.055 0.000 0.305 17 V C -2.147 173.913 176.094 -0.056 0.000 1.257 17 V CA -2.610 59.650 62.300 -0.067 0.000 1.057 17 V CB 3.424 35.200 31.823 -0.077 0.000 1.075 17 V HN -0.047 8.084 8.190 -0.098 0.000 0.443 18 E N -1.125 119.048 120.200 -0.044 0.000 2.410 18 E HA 0.495 4.821 4.350 -0.041 0.000 0.269 18 E C -1.563 175.017 176.600 -0.033 0.000 0.937 18 E CA -3.402 52.976 56.400 -0.037 0.000 0.793 18 E CB 2.538 32.221 29.700 -0.027 0.000 1.314 18 E HN 0.190 8.525 8.360 -0.042 0.000 0.447 19 P HA -0.137 4.266 4.420 -0.028 0.000 0.221 19 P C 0.373 177.662 177.300 -0.017 0.000 1.141 19 P CA 2.362 65.448 63.100 -0.023 0.000 0.794 19 P CB 0.233 31.923 31.700 -0.017 0.000 0.764 20 S N -5.439 110.251 115.700 -0.017 0.000 2.474 20 S HA -0.217 4.245 4.470 -0.012 0.000 0.235 20 S C 0.643 175.236 174.600 -0.012 0.000 0.997 20 S CA 1.363 59.555 58.200 -0.014 0.000 0.949 20 S CB -0.587 62.605 63.200 -0.014 0.000 0.766 20 S HN -0.334 7.885 8.310 -0.019 0.080 0.517 21 D N 3.589 123.979 120.400 -0.017 0.000 2.458 21 D HA -0.035 4.595 4.640 -0.016 0.000 0.243 21 D C -0.590 175.706 176.300 -0.006 0.000 1.146 21 D CA 1.642 55.632 54.000 -0.017 0.000 0.877 21 D CB 1.434 42.216 40.800 -0.030 0.000 1.176 21 D HN -0.403 7.904 8.370 -0.022 0.050 0.461 22 T N 1.110 115.663 114.554 -0.002 0.000 2.899 22 T HA 0.384 4.904 4.350 0.024 -0.156 0.295 22 T C 1.108 175.815 174.700 0.011 0.000 1.033 22 T CA -1.307 60.799 62.100 0.011 0.000 1.084 22 T CB 1.910 70.784 68.868 0.009 0.000 0.979 22 T HN -0.140 8.096 8.240 -0.007 0.000 0.532 23 I N 2.483 123.072 120.570 0.032 0.000 2.315 23 I HA -0.388 3.774 4.170 -0.012 0.000 0.248 23 I C 1.849 177.965 176.117 -0.001 0.000 1.117 23 I CA 0.650 61.958 61.300 0.013 0.000 1.404 23 I CB -2.280 35.740 38.000 0.034 0.000 1.071 23 I HN 0.710 8.847 8.210 0.056 0.106 0.419 24 E N 1.575 121.780 120.200 0.008 0.000 2.119 24 E HA -0.614 3.736 4.350 0.000 0.000 0.221 24 E C 1.715 178.311 176.600 -0.007 0.000 1.062 24 E CA 3.895 60.295 56.400 0.001 0.000 0.894 24 E CB -0.359 29.344 29.700 0.005 0.000 0.785 24 E HN -0.191 8.180 8.360 0.019 0.000 0.472 25 N N -0.855 117.839 118.700 -0.009 0.000 2.166 25 N HA -0.211 4.520 4.740 -0.015 0.000 0.186 25 N C 2.553 178.048 175.510 -0.025 0.000 1.019 25 N CA 2.423 55.463 53.050 -0.016 0.000 0.856 25 N CB -0.079 38.398 38.487 -0.016 0.000 0.993 25 N HN -0.537 7.781 8.380 -0.004 0.060 0.426 26 V N 1.242 121.138 119.914 -0.030 0.000 2.252 26 V HA -0.707 3.384 4.120 -0.047 0.000 0.249 26 V C 1.775 177.849 176.094 -0.034 0.000 1.056 26 V CA 4.822 67.098 62.300 -0.041 0.000 1.022 26 V CB -0.186 31.604 31.823 -0.055 0.000 0.641 26 V HN 0.403 8.579 8.190 -0.024 0.000 0.445 27 K N -1.544 118.840 120.400 -0.026 0.000 2.097 27 K HA -0.288 4.239 4.320 -0.021 -0.219 0.206 27 K C 2.691 179.282 176.600 -0.016 0.000 1.049 27 K CA 3.101 59.376 56.287 -0.019 0.000 0.933 27 K CB -0.179 32.313 32.500 -0.014 0.000 0.717 27 K HN -0.102 8.133 8.250 -0.024 0.000 0.442 28 A N -0.480 122.331 122.820 -0.015 0.000 1.883 28 A HA -0.264 4.050 4.320 -0.011 0.000 0.217 28 A C 1.979 179.553 177.584 -0.017 0.000 1.186 28 A CA 3.250 55.279 52.037 -0.014 0.000 0.624 28 A CB -0.805 18.188 19.000 -0.013 0.000 0.822 28 A HN 0.197 8.338 8.150 -0.015 0.000 0.444 29 K N -2.396 117.991 120.400 -0.022 0.000 2.280 29 K HA -0.302 4.003 4.320 -0.024 0.000 0.202 29 K C 2.432 179.017 176.600 -0.025 0.000 1.047 29 K CA 2.790 59.061 56.287 -0.027 0.000 0.942 29 K CB -0.180 32.298 32.500 -0.036 0.000 0.739 29 K HN -0.223 8.013 8.250 -0.024 0.000 0.457 30 I N -0.704 119.853 120.570 -0.023 0.000 2.339 30 I HA -0.445 3.715 4.170 -0.017 0.000 0.245 30 I C 1.145 177.255 176.117 -0.011 0.000 1.096 30 I CA 3.525 64.815 61.300 -0.017 0.000 1.408 30 I CB 0.212 38.202 38.000 -0.018 0.000 1.092 30 I HN -0.460 7.700 8.210 -0.024 0.036 0.423 31 Q N -0.129 119.665 119.800 -0.011 0.000 2.181 31 Q HA -0.472 3.865 4.340 -0.006 0.000 0.205 31 Q C 2.150 178.145 176.000 -0.007 0.000 0.980 31 Q CA 3.195 58.994 55.803 -0.008 0.000 0.862 31 Q CB -0.227 28.507 28.738 -0.007 0.000 0.905 31 Q HN -0.318 7.945 8.270 -0.013 0.000 0.429 32 D N -0.732 119.662 120.400 -0.010 0.000 2.174 32 D HA -0.296 4.339 4.640 -0.008 0.000 0.215 32 D C 1.254 177.549 176.300 -0.008 0.000 1.021 32 D CA 2.936 56.931 54.000 -0.010 0.000 0.910 32 D CB 0.165 40.958 40.800 -0.013 0.000 1.142 32 D HN -0.160 8.203 8.370 -0.012 0.000 0.473 33 K N -2.166 118.229 120.400 -0.009 0.000 2.296 33 K HA -0.047 4.271 4.320 -0.005 0.000 0.200 33 K C 2.052 178.650 176.600 -0.002 0.000 1.048 33 K CA 1.850 58.133 56.287 -0.006 0.000 0.966 33 K CB 0.245 32.740 32.500 -0.008 0.000 0.754 33 K HN 0.076 8.318 8.250 -0.012 0.000 0.466 34 E N -1.754 118.445 120.200 -0.003 0.000 2.201 34 E HA -0.031 4.321 4.350 0.002 0.000 0.193 34 E C 1.308 177.908 176.600 -0.000 0.000 0.957 34 E CA 0.088 56.488 56.400 0.000 0.000 0.858 34 E CB 0.539 30.239 29.700 0.001 0.000 0.816 34 E HN -0.484 7.873 8.360 -0.005 0.000 0.475 35 G N -0.383 108.416 108.800 -0.002 0.000 2.136 35 G HA2 -0.357 3.742 3.960 -0.002 0.000 0.242 35 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.242 35 G C -0.356 174.544 174.900 -0.001 0.000 0.989 35 G CA 0.351 45.450 45.100 -0.001 0.000 0.682 35 G HN -0.437 7.851 8.290 -0.003 0.000 0.522 36 I N 2.005 122.574 120.570 -0.001 0.000 2.396 36 I HA 0.046 4.217 4.170 0.001 0.000 0.289 36 I C -2.102 174.015 176.117 -0.001 0.000 1.056 36 I CA -2.768 58.532 61.300 0.000 0.000 1.365 36 I CB 0.434 38.435 38.000 0.001 0.000 1.407 36 I HN -0.651 7.501 8.210 -0.002 0.057 0.509 37 P HA 0.121 4.541 4.420 -0.001 0.000 0.264 37 P C -1.271 176.029 177.300 -0.001 0.000 1.183 37 P CA -1.084 62.016 63.100 -0.000 0.000 0.763 37 P CB -0.071 31.630 31.700 0.001 0.000 0.807 38 P HA -0.339 4.078 4.420 -0.004 0.000 0.217 38 P C 1.084 178.384 177.300 0.000 0.000 1.148 38 P CA 2.873 65.972 63.100 -0.002 0.000 0.834 38 P CB 0.148 31.848 31.700 -0.001 0.000 0.783 39 D N -4.918 115.483 120.400 0.002 0.000 2.144 39 D HA -0.319 4.324 4.640 0.003 0.000 0.200 39 D C 1.762 178.064 176.300 0.003 0.000 0.978 39 D CA 2.933 56.935 54.000 0.003 0.000 0.833 39 D CB -0.361 40.441 40.800 0.003 0.000 0.961 39 D HN 0.362 8.733 8.370 0.001 0.000 0.470 40 Q N -1.190 118.612 119.800 0.003 0.000 2.181 40 Q HA -0.313 4.272 4.340 0.005 -0.242 0.205 40 Q C 1.576 177.578 176.000 0.005 0.000 0.980 40 Q CA 2.063 57.868 55.803 0.004 0.000 0.862 40 Q CB 0.424 29.165 28.738 0.004 0.000 0.905 40 Q HN -0.606 7.575 8.270 0.002 0.091 0.429 41 Q N -1.100 118.701 119.800 0.002 0.000 2.613 41 Q HA -0.105 4.237 4.340 0.003 0.000 0.228 41 Q C -1.021 174.978 176.000 -0.001 0.000 1.318 41 Q CA -0.163 55.639 55.803 -0.000 0.000 0.907 41 Q CB -1.070 27.665 28.738 -0.006 0.000 1.593 41 Q HN -0.633 7.637 8.270 0.001 0.000 0.559 42 R N 5.323 125.826 120.500 0.005 0.000 2.419 42 R HA 0.001 4.342 4.340 0.002 0.000 0.305 42 R C -1.918 174.388 176.300 0.011 0.000 1.242 42 R CA -0.678 55.426 56.100 0.007 0.000 1.105 42 R CB -0.103 30.204 30.300 0.011 0.000 1.116 42 R HN -0.084 8.146 8.270 0.008 0.046 0.523 43 L N 7.239 128.459 121.223 -0.004 0.000 2.290 43 L HA 0.173 4.666 4.340 0.026 -0.138 0.284 43 L C -1.311 175.564 176.870 0.009 0.000 1.078 43 L CA -0.313 54.526 54.840 -0.002 0.000 0.815 43 L CB 1.439 43.469 42.059 -0.047 0.000 1.162 43 L HN -0.115 8.105 8.230 -0.017 0.000 0.435 44 I N 2.462 123.079 120.570 0.078 0.000 2.465 44 I HA 0.496 4.832 4.170 0.060 -0.130 0.291 44 I C -1.895 174.359 176.117 0.229 0.000 1.014 44 I CA -2.357 59.005 61.300 0.104 0.000 1.093 44 I CB 2.249 40.294 38.000 0.075 0.000 1.267 44 I HN 0.672 8.836 8.210 0.110 0.112 0.431 45 F N 8.143 128.102 119.950 0.015 0.000 2.902 45 F HA 0.345 4.950 4.527 0.130 0.000 0.368 45 F C -2.271 173.566 175.800 0.062 0.000 1.202 45 F CA -1.231 56.804 58.000 0.057 0.000 1.109 45 F CB 2.873 41.877 39.000 0.008 0.000 1.418 45 F HN 0.804 9.195 8.300 0.153 0.000 0.527 46 A N 6.941 129.575 122.820 -0.311 0.000 1.815 46 A HA -0.398 3.781 4.320 -0.235 0.000 0.239 46 A C 1.120 178.641 177.584 -0.104 0.000 1.327 46 A CA 0.267 52.128 52.037 -0.294 0.000 0.710 46 A CB -1.326 17.349 19.000 -0.541 0.000 1.192 46 A HN 0.788 8.780 8.150 -0.263 0.000 0.255 47 G N -1.206 107.559 108.800 -0.059 0.000 2.189 47 G HA2 -0.284 3.668 3.960 -0.015 0.000 0.267 47 G HA3 -0.284 3.677 3.960 0.001 0.000 0.267 47 G C -0.757 174.165 174.900 0.037 0.000 0.975 47 G CA 0.370 45.465 45.100 -0.007 0.000 0.644 47 G HN 0.345 8.585 8.290 -0.083 0.000 0.537 48 K N -1.210 119.227 120.400 0.062 0.000 2.542 48 K HA 0.198 4.581 4.320 0.105 0.000 0.259 48 K C -2.083 174.570 176.600 0.089 0.000 0.932 48 K CA -1.119 55.239 56.287 0.119 0.000 0.820 48 K CB 2.523 35.166 32.500 0.240 0.000 1.345 48 K HN -0.533 7.666 8.250 0.036 0.073 0.432 49 Q N 3.114 122.958 119.800 0.073 0.000 2.260 49 Q HA 0.217 4.686 4.340 0.006 -0.126 0.242 49 Q C 0.069 176.027 176.000 -0.070 0.000 0.932 49 Q CA -0.390 55.424 55.803 0.019 0.000 0.891 49 Q CB 1.368 30.123 28.738 0.028 0.000 1.222 49 Q HN 0.351 8.679 8.270 0.096 0.000 0.453 50 L N 5.072 126.162 121.223 -0.222 0.000 2.385 50 L HA 0.064 3.738 4.340 -1.110 0.000 0.285 50 L C -0.562 176.230 176.870 -0.129 0.000 1.125 50 L CA -0.452 54.099 54.840 -0.482 0.000 0.890 50 L CB -1.355 40.408 42.059 -0.493 0.000 1.251 50 L HN 0.390 8.543 8.230 -0.128 0.000 0.445 51 E N 4.846 125.087 120.200 0.069 0.000 2.384 51 E HA -0.157 4.233 4.350 0.067 0.000 0.266 51 E C 0.391 177.055 176.600 0.106 0.000 1.012 51 E CA -0.009 56.463 56.400 0.120 0.000 0.901 51 E CB 1.304 31.116 29.700 0.188 0.000 0.967 51 E HN -0.452 8.031 8.360 0.206 0.000 0.435 52 D N 5.898 126.333 120.400 0.058 0.000 2.097 52 D HA -0.202 4.454 4.640 0.026 0.000 0.195 52 D C 1.098 177.427 176.300 0.048 0.000 0.989 52 D CA 2.871 56.894 54.000 0.039 0.000 0.827 52 D CB -0.052 40.762 40.800 0.022 0.000 0.966 52 D HN 0.358 8.754 8.370 0.043 0.000 0.456 53 G N -0.510 108.319 108.800 0.049 0.000 3.458 53 G HA2 -0.025 3.954 3.960 0.031 0.000 0.256 53 G HA3 -0.025 3.953 3.960 0.031 0.000 0.256 53 G C -1.171 173.758 174.900 0.049 0.000 0.938 53 G CA -0.218 44.906 45.100 0.040 0.000 1.890 53 G HN 0.143 8.463 8.290 0.052 0.000 0.639 54 R N 0.220 120.762 120.500 0.070 0.000 2.831 54 R HA 0.359 4.722 4.340 0.038 0.000 0.266 54 R C -1.339 175.009 176.300 0.079 0.000 1.051 54 R CA -2.009 54.142 56.100 0.084 0.000 0.943 54 R CB 4.237 34.651 30.300 0.190 0.000 1.228 54 R HN -0.514 7.721 8.270 0.075 0.080 0.467 55 T N -2.775 111.808 114.554 0.049 0.000 2.902 55 T HA 0.356 4.840 4.350 0.040 -0.110 0.280 55 T C 1.013 175.785 174.700 0.120 0.000 0.992 55 T CA -1.256 60.870 62.100 0.044 0.000 1.015 55 T CB 2.108 70.972 68.868 -0.006 0.000 1.044 55 T HN 0.161 8.692 8.240 0.003 -0.289 0.520 56 L N -0.610 120.661 121.223 0.081 0.000 2.079 56 L HA -0.362 4.084 4.340 0.176 0.000 0.210 56 L C 2.132 179.036 176.870 0.057 0.000 1.081 56 L CA 3.147 58.038 54.840 0.084 0.000 0.752 56 L CB -0.238 41.816 42.059 -0.010 0.000 0.896 56 L HN 0.300 8.553 8.230 0.039 0.000 0.433 57 S N -0.510 115.190 115.700 0.000 0.000 2.400 57 S HA -0.328 4.134 4.470 -0.012 0.000 0.232 57 S C 2.377 176.927 174.600 -0.083 0.000 1.025 57 S CA 2.921 61.104 58.200 -0.028 0.000 0.993 57 S CB -1.050 62.133 63.200 -0.028 0.000 0.808 57 S HN -0.402 7.908 8.310 -0.001 0.000 0.478 58 D N 2.801 123.086 120.400 -0.191 0.000 2.191 58 D HA -0.301 4.169 4.640 -0.283 0.000 0.195 58 D C 0.997 177.022 176.300 -0.458 0.000 1.003 58 D CA 3.094 56.842 54.000 -0.420 0.000 0.867 58 D CB -0.152 40.180 40.800 -0.779 0.000 0.926 58 D HN -0.232 8.049 8.370 -0.149 0.000 0.450 59 Y N -5.362 114.955 120.300 0.028 0.000 2.458 59 Y HA 0.002 4.622 4.550 0.117 0.000 0.256 59 Y C -0.402 175.597 175.900 0.166 0.000 1.159 59 Y CA -0.841 57.314 58.100 0.091 0.000 1.261 59 Y CB 0.199 38.693 38.460 0.057 0.000 1.119 59 Y HN -0.884 7.276 8.280 -0.135 0.040 0.524 60 N N -0.712 118.093 118.700 0.175 0.000 2.727 60 N HA -0.387 4.416 4.740 0.105 0.000 0.251 60 N C -1.298 174.339 175.510 0.212 0.000 1.040 60 N CA 1.016 54.178 53.050 0.187 0.000 0.712 60 N CB -0.843 37.758 38.487 0.190 0.000 0.912 60 N HN -0.637 7.791 8.380 0.079 0.000 0.545 61 I N 0.726 121.283 120.570 -0.022 0.000 2.278 61 I HA -0.112 3.789 4.170 -0.449 0.000 0.296 61 I C -1.277 174.799 176.117 -0.069 0.000 1.121 61 I CA 0.100 61.233 61.300 -0.278 0.000 1.267 61 I CB -1.715 35.982 38.000 -0.505 0.000 1.447 61 I HN -0.626 7.585 8.210 0.002 0.000 0.509 62 Q N 6.148 125.975 119.800 0.044 0.000 2.318 62 Q HA 0.073 4.430 4.340 0.030 0.000 0.222 62 Q C 0.027 176.047 176.000 0.035 0.000 1.003 62 Q CA -0.845 54.990 55.803 0.053 0.000 0.936 62 Q CB 1.384 30.180 28.738 0.097 0.000 1.204 62 Q HN -0.252 8.106 8.270 0.147 0.000 0.524 63 K N -0.295 120.122 120.400 0.028 0.000 2.489 63 K HA -0.190 4.123 4.320 -0.012 0.000 0.278 63 K C -0.305 176.327 176.600 0.054 0.000 1.000 63 K CA 1.636 57.934 56.287 0.018 0.000 1.012 63 K CB 0.003 32.510 32.500 0.012 0.000 0.903 63 K HN 0.125 8.393 8.250 0.029 0.000 0.485 64 E N -2.807 117.417 120.200 0.040 0.000 2.722 64 E HA -0.379 4.209 4.350 0.051 -0.207 0.265 64 E C -0.768 175.981 176.600 0.248 0.000 1.081 64 E CA 1.344 57.834 56.400 0.151 0.000 0.781 64 E CB -2.054 27.788 29.700 0.237 0.000 1.372 64 E HN 0.330 8.679 8.360 -0.017 0.000 0.423 65 S N -2.061 113.738 115.700 0.165 0.000 2.601 65 S HA 0.100 4.711 4.470 0.235 0.000 0.271 65 S C -0.376 174.363 174.600 0.230 0.000 1.305 65 S CA 0.778 59.111 58.200 0.222 0.000 1.022 65 S CB 1.305 64.652 63.200 0.244 0.000 0.940 65 S HN -0.589 7.716 8.310 0.084 0.055 0.525 66 T N 5.544 120.243 114.554 0.242 0.000 2.723 66 T HA 0.156 4.774 4.350 0.108 -0.203 0.297 66 T C -0.406 174.352 174.700 0.097 0.000 0.925 66 T CA 0.250 62.407 62.100 0.096 0.000 1.030 66 T CB 0.391 69.233 68.868 -0.043 0.000 0.905 66 T HN 0.011 8.422 8.240 0.284 0.000 0.502 67 L N 7.749 128.986 121.223 0.022 0.000 2.290 67 L HA 0.015 4.519 4.340 0.272 0.000 0.284 67 L C -0.896 175.923 176.870 -0.085 0.000 1.078 67 L CA -0.573 54.296 54.840 0.048 0.000 0.815 67 L CB 0.587 42.631 42.059 -0.024 0.000 1.162 67 L HN 0.656 8.889 8.230 0.006 0.000 0.435 68 H N 4.414 123.553 119.070 0.115 0.000 2.872 68 H HA 0.165 4.756 4.556 0.059 0.000 0.273 68 H C -1.040 174.310 175.328 0.037 0.000 1.205 68 H CA -0.734 55.352 56.048 0.064 0.000 1.342 68 H CB -0.194 29.597 29.762 0.049 0.000 1.469 68 H HN 0.300 8.761 8.280 0.302 0.000 0.487 69 L N 7.289 128.560 121.223 0.079 0.000 2.325 69 L HA 0.070 4.436 4.340 0.043 0.000 0.284 69 L C -1.649 175.254 176.870 0.055 0.000 1.089 69 L CA -0.348 54.522 54.840 0.050 0.000 0.836 69 L CB 0.221 42.292 42.059 0.021 0.000 1.184 69 L HN -0.248 8.005 8.230 0.039 0.000 0.444 70 V N 9.243 129.185 119.914 0.048 0.000 2.383 70 V HA 0.016 4.160 4.120 0.039 0.000 0.275 70 V C -1.522 174.585 176.094 0.022 0.000 1.036 70 V CA -0.922 61.399 62.300 0.036 0.000 0.889 70 V CB 1.447 33.289 31.823 0.032 0.000 0.985 70 V HN 0.689 8.906 8.190 0.045 0.000 0.459 71 L N 7.770 129.005 121.223 0.019 0.000 2.385 71 L HA 0.047 4.587 4.340 0.011 -0.194 0.285 71 L C -0.701 176.175 176.870 0.011 0.000 1.125 71 L CA -0.390 54.458 54.840 0.013 0.000 0.890 71 L CB -1.181 40.885 42.059 0.012 0.000 1.251 71 L HN 0.479 8.722 8.230 0.022 0.000 0.445 72 R N 5.711 126.217 120.500 0.009 0.000 2.229 72 R HA 0.188 4.533 4.340 0.008 0.000 0.332 72 R C -0.969 175.335 176.300 0.006 0.000 0.989 72 R CA -1.043 55.062 56.100 0.008 0.000 0.842 72 R CB 1.012 31.317 30.300 0.008 0.000 1.119 72 R HN 0.292 8.471 8.270 0.009 0.096 0.456 73 L N 7.275 128.502 121.223 0.006 0.000 2.721 73 L HA 0.032 4.375 4.340 0.005 0.000 0.154 73 L C 0.791 177.664 176.870 0.005 0.000 1.831 73 L CA 0.761 55.604 54.840 0.005 0.000 2.816 73 L CB 0.547 42.609 42.059 0.005 0.000 3.008 73 L HN 0.414 8.648 8.230 0.006 0.000 0.696 74 R N -2.064 118.438 120.500 0.004 0.000 2.640 74 R HA 0.284 4.626 4.340 0.004 0.000 0.240 74 R C -0.840 175.462 176.300 0.003 0.000 1.519 74 R CA 0.397 56.499 56.100 0.004 0.000 1.570 74 R CB 0.315 30.618 30.300 0.004 0.000 1.446 74 R HN 0.475 8.748 8.270 0.004 0.000 0.738 75 G N -1.357 107.445 108.800 0.003 0.000 4.335 75 G HA2 0.019 3.981 3.960 0.003 0.000 0.188 75 G HA3 0.019 3.981 3.960 0.003 0.000 0.188 75 G C 0.174 175.075 174.900 0.003 0.000 1.061 75 G CA 0.389 45.490 45.100 0.003 0.000 1.014 75 G HN 0.276 8.568 8.290 0.004 0.000 0.340 76 G N 0.000 108.802 108.800 0.003 0.000 5.446 76 G HA2 0.000 nan 3.960 nan 0.000 0.244 76 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 76 G CA 0.000 45.102 45.100 0.003 0.000 0.502 76 G HN 0.000 8.292 8.290 0.003 0.000 0.925