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 2jt4_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVESS DTIDNVKSKI 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 4.438 4.480 -0.070 0.000 0.000 1 M C 0.000 176.230 176.300 -0.117 0.000 0.000 1 M CA 0.000 55.253 55.300 -0.079 0.000 0.000 1 M CB 0.000 32.556 32.600 -0.074 0.000 0.000 2 Q N -0.273 119.431 119.800 -0.160 0.000 2.333 2 Q HA 1.003 5.466 4.340 -0.232 -0.262 0.268 2 Q C -0.472 175.307 176.000 -0.367 0.000 1.007 2 Q CA -1.221 54.422 55.803 -0.267 0.000 0.810 2 Q CB 2.003 30.556 28.738 -0.309 0.000 1.264 2 Q HN 0.171 8.359 8.270 -0.136 0.000 0.452 3 I N -2.465 117.894 120.570 -0.351 0.000 2.530 3 I HA 0.518 4.514 4.170 -0.290 0.000 0.297 3 I C -1.789 174.114 176.117 -0.356 0.000 1.011 3 I CA -1.965 59.153 61.300 -0.304 0.000 1.107 3 I CB 3.094 41.002 38.000 -0.153 0.000 1.285 3 I HN 0.901 8.839 8.210 -0.282 0.102 0.436 4 F N 4.384 124.318 119.950 -0.027 0.000 2.462 4 F HA 0.301 4.957 4.527 -0.031 -0.148 0.354 4 F C -0.405 175.366 175.800 -0.049 0.000 1.192 4 F CA -0.810 57.169 58.000 -0.034 0.000 1.173 4 F CB -0.519 38.462 39.000 -0.033 0.000 1.402 4 F HN 0.813 9.173 8.300 0.100 0.000 0.595 5 V N 5.028 124.980 119.914 0.062 0.000 2.372 5 V HA 0.205 4.521 4.120 0.024 -0.182 0.261 5 V C -1.737 174.370 176.094 0.021 0.000 1.055 5 V CA -0.981 61.334 62.300 0.026 0.000 0.930 5 V CB 0.916 32.739 31.823 0.000 0.000 1.031 5 V HN 0.460 8.660 8.190 0.018 0.000 0.479 6 K N 10.619 131.007 120.400 -0.021 0.000 2.268 6 K HA 0.382 4.702 4.320 0.000 0.000 0.276 6 K C -0.439 176.161 176.600 -0.000 0.000 1.080 6 K CA -1.839 54.428 56.287 -0.034 0.000 0.910 6 K CB 1.330 33.748 32.500 -0.136 0.000 1.163 6 K HN 1.151 9.256 8.250 -0.059 0.109 0.465 7 T N 4.772 119.337 114.554 0.019 0.000 2.856 7 T HA 0.074 4.637 4.350 0.038 -0.190 0.306 7 T C 1.535 176.263 174.700 0.046 0.000 1.062 7 T CA -0.402 61.718 62.100 0.032 0.000 1.083 7 T CB 1.044 69.927 68.868 0.024 0.000 0.984 7 T HN 0.283 8.533 8.240 0.017 0.000 0.542 8 L N 1.857 123.111 121.223 0.052 0.000 2.275 8 L HA -0.156 4.230 4.340 0.078 0.000 0.215 8 L C 0.482 177.375 176.870 0.038 0.000 1.119 8 L CA 2.394 57.267 54.840 0.054 0.000 0.790 8 L CB 0.104 42.189 42.059 0.044 0.000 0.919 8 L HN 0.285 8.542 8.230 0.046 0.000 0.443 9 T N -6.675 107.896 114.554 0.029 0.000 3.072 9 T HA -0.116 4.245 4.350 0.020 0.000 0.266 9 T C 0.899 175.611 174.700 0.021 0.000 1.127 9 T CA 0.489 62.602 62.100 0.021 0.000 1.107 9 T CB 0.011 68.888 68.868 0.017 0.000 0.910 9 T HN -0.292 7.929 8.240 0.028 0.036 0.513 10 G N 1.770 110.585 108.800 0.024 0.000 2.163 10 G HA2 -0.368 3.606 3.960 0.024 0.000 0.213 10 G HA3 -0.368 3.603 3.960 0.017 0.000 0.213 10 G C -1.283 173.627 174.900 0.016 0.000 0.991 10 G CA -0.366 44.746 45.100 0.020 0.000 0.653 10 G HN -0.243 7.881 8.290 0.029 0.183 0.518 11 K N 2.574 122.985 120.400 0.018 0.000 2.183 11 K HA 0.117 4.447 4.320 0.017 0.000 0.272 11 K C -0.935 175.678 176.600 0.022 0.000 1.113 11 K CA -2.082 54.215 56.287 0.018 0.000 0.949 11 K CB -0.459 32.051 32.500 0.016 0.000 1.365 11 K HN -0.453 7.760 8.250 0.019 0.049 0.420 12 T N 8.978 123.547 114.554 0.026 0.000 2.739 12 T HA 0.062 4.565 4.350 0.036 -0.131 0.298 12 T C -0.444 174.297 174.700 0.069 0.000 0.929 12 T CA 0.926 63.051 62.100 0.043 0.000 1.014 12 T CB -0.403 68.485 68.868 0.033 0.000 0.914 12 T HN -0.127 8.126 8.240 0.022 0.000 0.509 13 I N 3.601 124.210 120.570 0.065 0.000 2.493 13 I HA 0.471 4.676 4.170 0.059 0.000 0.298 13 I C -1.312 174.829 176.117 0.040 0.000 0.998 13 I CA -2.068 59.262 61.300 0.050 0.000 1.137 13 I CB 2.843 40.853 38.000 0.017 0.000 1.310 13 I HN 0.207 8.449 8.210 0.052 0.000 0.445 14 T N 6.472 121.027 114.554 0.003 0.000 2.727 14 T HA 0.174 4.514 4.350 -0.263 -0.148 0.298 14 T C -0.932 173.677 174.700 -0.151 0.000 0.942 14 T CA 0.618 62.625 62.100 -0.154 0.000 0.997 14 T CB 0.125 68.886 68.868 -0.179 0.000 0.917 14 T HN 0.270 8.524 8.240 0.024 0.000 0.487 15 L N 8.408 129.526 121.223 -0.176 0.000 2.282 15 L HA 0.281 4.566 4.340 -0.091 0.000 0.288 15 L C -1.867 174.919 176.870 -0.140 0.000 1.033 15 L CA -1.622 53.145 54.840 -0.122 0.000 0.807 15 L CB 2.195 44.199 42.059 -0.091 0.000 1.209 15 L HN 0.968 8.955 8.230 -0.227 0.107 0.423 16 E N 8.466 128.604 120.200 -0.104 0.000 2.052 16 E HA 0.682 5.222 4.350 -0.114 -0.259 0.283 16 E C -1.078 175.478 176.600 -0.073 0.000 1.071 16 E CA -1.148 55.196 56.400 -0.093 0.000 0.851 16 E CB -0.132 29.524 29.700 -0.073 0.000 1.066 16 E HN 0.448 8.757 8.360 -0.085 0.000 0.396 17 V N 5.440 125.308 119.914 -0.076 0.000 3.114 17 V HA 0.393 4.483 4.120 -0.049 0.000 0.308 17 V C -2.251 173.809 176.094 -0.056 0.000 1.168 17 V CA -2.706 59.558 62.300 -0.060 0.000 1.015 17 V CB 3.944 35.731 31.823 -0.060 0.000 1.050 17 V HN 0.752 8.778 8.190 -0.091 0.109 0.433 18 E N 2.834 123.009 120.200 -0.042 0.000 2.366 18 E HA 0.142 4.469 4.350 -0.039 0.000 0.266 18 E C 1.707 178.285 176.600 -0.038 0.000 1.051 18 E CA -0.760 55.618 56.400 -0.037 0.000 0.884 18 E CB 0.969 30.653 29.700 -0.027 0.000 1.006 18 E HN 0.425 9.160 8.360 -0.037 -0.397 0.417 19 S N 3.681 119.359 115.700 -0.037 0.000 2.440 19 S HA -0.302 4.140 4.470 -0.047 0.000 0.238 19 S C 0.137 174.721 174.600 -0.027 0.000 1.010 19 S CA 3.331 61.509 58.200 -0.036 0.000 0.972 19 S CB -0.008 63.173 63.200 -0.031 0.000 0.774 19 S HN 0.437 8.727 8.310 -0.034 0.000 0.501 20 S N -2.717 112.970 115.700 -0.021 0.000 2.572 20 S HA -0.000 4.462 4.470 -0.013 0.000 0.228 20 S C -1.002 173.590 174.600 -0.012 0.000 0.963 20 S CA -0.142 58.049 58.200 -0.015 0.000 0.939 20 S CB 0.289 63.481 63.200 -0.014 0.000 0.804 20 S HN -0.424 7.828 8.310 -0.023 0.044 0.480 21 D N 2.494 122.885 120.400 -0.015 0.000 2.341 21 D HA 0.022 4.656 4.640 -0.010 0.000 0.245 21 D C -0.376 175.924 176.300 -0.001 0.000 1.106 21 D CA 0.634 54.627 54.000 -0.012 0.000 0.905 21 D CB 1.444 42.233 40.800 -0.020 0.000 1.202 21 D HN -0.285 7.876 8.370 -0.021 0.196 0.426 22 T N -2.243 112.314 114.554 0.005 0.000 2.899 22 T HA -0.005 4.493 4.350 0.031 -0.130 0.295 22 T C 1.574 176.285 174.700 0.018 0.000 1.033 22 T CA -0.075 62.036 62.100 0.019 0.000 1.084 22 T CB 1.566 70.444 68.868 0.018 0.000 0.979 22 T HN 0.063 8.304 8.240 0.001 0.000 0.532 23 I N 2.287 122.878 120.570 0.035 0.000 2.361 23 I HA -0.450 3.721 4.170 0.002 0.000 0.251 23 I C 1.511 177.634 176.117 0.010 0.000 1.133 23 I CA 1.498 62.809 61.300 0.019 0.000 1.413 23 I CB -2.152 35.864 38.000 0.027 0.000 1.073 23 I HN 0.917 9.055 8.210 0.062 0.109 0.424 24 D N 0.744 121.155 120.400 0.017 0.000 2.092 24 D HA -0.367 4.409 4.640 0.010 -0.130 0.193 24 D C 2.018 178.320 176.300 0.003 0.000 0.994 24 D CA 3.693 57.699 54.000 0.011 0.000 0.828 24 D CB 0.190 40.999 40.800 0.014 0.000 0.963 24 D HN 0.111 8.485 8.370 0.027 0.013 0.450 25 N N -1.082 117.618 118.700 0.001 0.000 2.244 25 N HA -0.150 4.587 4.740 -0.004 0.000 0.183 25 N C 2.389 177.892 175.510 -0.010 0.000 1.016 25 N CA 2.466 55.514 53.050 -0.005 0.000 0.866 25 N CB 0.008 38.491 38.487 -0.006 0.000 0.980 25 N HN -0.608 7.693 8.380 0.005 0.081 0.430 26 V N 0.476 120.383 119.914 -0.012 0.000 2.332 26 V HA -0.505 3.600 4.120 -0.026 0.000 0.248 26 V C 1.699 177.784 176.094 -0.016 0.000 1.055 26 V CA 4.256 66.544 62.300 -0.020 0.000 1.038 26 V CB -0.776 31.032 31.823 -0.025 0.000 0.651 26 V HN 0.339 8.439 8.190 -0.008 0.085 0.450 27 K N -0.845 119.549 120.400 -0.010 0.000 2.097 27 K HA -0.308 4.007 4.320 -0.008 0.000 0.206 27 K C 2.705 179.301 176.600 -0.007 0.000 1.049 27 K CA 3.509 59.792 56.287 -0.007 0.000 0.933 27 K CB -0.533 31.965 32.500 -0.002 0.000 0.717 27 K HN 0.229 8.400 8.250 -0.007 0.075 0.442 28 S N -0.219 115.477 115.700 -0.007 0.000 2.368 28 S HA -0.247 4.220 4.470 -0.005 0.000 0.225 28 S C 1.830 176.425 174.600 -0.010 0.000 1.030 28 S CA 3.026 61.222 58.200 -0.007 0.000 0.999 28 S CB -0.341 62.855 63.200 -0.006 0.000 0.844 28 S HN -0.303 7.911 8.310 -0.006 0.092 0.459 29 K N 1.021 121.413 120.400 -0.014 0.000 2.057 29 K HA -0.303 4.007 4.320 -0.017 0.000 0.207 29 K C 2.678 179.268 176.600 -0.017 0.000 1.049 29 K CA 3.252 59.528 56.287 -0.018 0.000 0.931 29 K CB -0.082 32.403 32.500 -0.025 0.000 0.714 29 K HN -0.280 7.877 8.250 -0.014 0.085 0.440 30 I N -0.704 119.857 120.570 -0.015 0.000 2.439 30 I HA -0.457 3.704 4.170 -0.014 0.000 0.251 30 I C 1.290 177.402 176.117 -0.007 0.000 1.139 30 I CA 3.896 65.189 61.300 -0.012 0.000 1.438 30 I CB -0.328 37.666 38.000 -0.010 0.000 1.085 30 I HN 0.019 8.142 8.210 -0.015 0.078 0.427 31 Q N 0.168 119.964 119.800 -0.006 0.000 2.224 31 Q HA -0.363 4.080 4.340 -0.002 -0.105 0.203 31 Q C 2.412 178.409 176.000 -0.005 0.000 0.970 31 Q CA 3.493 59.294 55.803 -0.004 0.000 0.865 31 Q CB -0.272 28.464 28.738 -0.003 0.000 0.922 31 Q HN 0.375 8.451 8.270 -0.007 0.190 0.445 32 D N -0.498 119.898 120.400 -0.007 0.000 2.137 32 D HA -0.168 4.468 4.640 -0.006 0.000 0.202 32 D C 1.592 177.887 176.300 -0.007 0.000 0.970 32 D CA 2.504 56.500 54.000 -0.007 0.000 0.837 32 D CB 0.259 41.053 40.800 -0.009 0.000 0.981 32 D HN -0.341 7.901 8.370 -0.008 0.123 0.475 33 K N -0.745 119.649 120.400 -0.009 0.000 1.967 33 K HA -0.171 4.144 4.320 -0.009 0.000 0.212 33 K C 1.841 178.438 176.600 -0.005 0.000 1.044 33 K CA 2.103 58.385 56.287 -0.009 0.000 0.942 33 K CB 0.473 32.966 32.500 -0.012 0.000 0.726 33 K HN -0.234 7.828 8.250 -0.010 0.181 0.440 34 E N -4.835 115.364 120.200 -0.003 0.000 2.290 34 E HA 0.072 4.422 4.350 0.000 0.000 0.197 34 E C 0.553 177.153 176.600 0.000 0.000 0.948 34 E CA -0.047 56.353 56.400 -0.000 0.000 0.895 34 E CB 2.102 31.803 29.700 0.002 0.000 0.865 34 E HN -0.003 8.251 8.360 -0.004 0.103 0.486 35 G N 1.262 110.062 108.800 -0.001 0.000 2.871 35 G HA2 -0.370 3.755 3.960 -0.001 0.000 0.262 35 G HA3 -0.370 3.590 3.960 0.000 0.000 0.262 35 G C -1.360 173.540 174.900 0.001 0.000 1.126 35 G CA 0.300 45.400 45.100 -0.000 0.000 1.130 35 G HN -0.241 8.048 8.290 -0.002 0.000 0.549 36 I N 0.455 121.025 120.570 0.001 0.000 2.465 36 I HA 0.216 4.388 4.170 0.003 0.000 0.291 36 I C -2.095 174.023 176.117 0.002 0.000 1.014 36 I CA -3.657 57.645 61.300 0.002 0.000 1.093 36 I CB 2.696 40.698 38.000 0.004 0.000 1.267 36 I HN -0.662 7.548 8.210 -0.000 0.000 0.431 37 P HA 0.101 4.523 4.420 0.002 0.000 0.262 37 P C -1.748 175.554 177.300 0.003 0.000 1.199 37 P CA -1.362 61.739 63.100 0.003 0.000 0.763 37 P CB -0.273 31.430 31.700 0.004 0.000 0.790 38 P HA -0.292 4.130 4.420 0.002 0.000 0.215 38 P C 1.248 178.551 177.300 0.005 0.000 1.153 38 P CA 2.768 65.870 63.100 0.003 0.000 0.853 38 P CB 0.257 31.959 31.700 0.003 0.000 0.788 39 D N -4.493 115.910 120.400 0.006 0.000 2.144 39 D HA -0.289 4.355 4.640 0.008 0.000 0.199 39 D C 1.645 177.949 176.300 0.006 0.000 0.984 39 D CA 3.226 57.230 54.000 0.007 0.000 0.834 39 D CB -0.482 40.322 40.800 0.007 0.000 0.955 39 D HN 0.338 8.711 8.370 0.005 0.000 0.465 40 Q N -2.192 117.611 119.800 0.006 0.000 2.369 40 Q HA -0.145 4.199 4.340 0.006 0.000 0.206 40 Q C -0.260 175.744 176.000 0.007 0.000 0.963 40 Q CA 1.193 57.000 55.803 0.006 0.000 0.894 40 Q CB 0.691 29.433 28.738 0.006 0.000 0.965 40 Q HN -0.649 7.513 8.270 0.005 0.111 0.475 41 Q N -0.421 119.383 119.800 0.006 0.000 2.322 41 Q HA 0.017 4.362 4.340 0.009 0.000 0.256 41 Q C -1.236 174.767 176.000 0.005 0.000 0.960 41 Q CA 0.063 55.870 55.803 0.007 0.000 0.934 41 Q CB 0.743 29.483 28.738 0.004 0.000 1.200 41 Q HN -0.625 7.459 8.270 0.005 0.189 0.435 42 R N 4.125 124.629 120.500 0.007 0.000 2.320 42 R HA 0.249 4.586 4.340 -0.005 0.000 0.319 42 R C -1.820 174.484 176.300 0.006 0.000 0.969 42 R CA -1.436 54.665 56.100 0.002 0.000 0.857 42 R CB 1.701 32.003 30.300 0.003 0.000 1.160 42 R HN 0.305 8.581 8.270 0.011 0.000 0.491 43 L N 4.927 126.145 121.223 -0.008 0.000 2.290 43 L HA 0.206 4.700 4.340 0.033 -0.135 0.284 43 L C -0.850 176.020 176.870 -0.001 0.000 1.078 43 L CA 0.249 55.091 54.840 0.003 0.000 0.815 43 L CB 0.738 42.785 42.059 -0.020 0.000 1.162 43 L HN 0.636 8.852 8.230 -0.022 0.000 0.435 44 I N 2.434 123.041 120.570 0.062 0.000 2.382 44 I HA 0.410 4.776 4.170 0.011 -0.189 0.286 44 I C -1.828 174.394 176.117 0.176 0.000 1.002 44 I CA -1.035 60.305 61.300 0.067 0.000 1.135 44 I CB 1.799 39.822 38.000 0.038 0.000 1.288 44 I HN 1.017 9.179 8.210 0.100 0.108 0.448 45 F N 8.515 128.452 119.950 -0.020 0.000 2.427 45 F HA 0.473 5.054 4.527 0.090 0.000 0.348 45 F C -0.819 174.997 175.800 0.027 0.000 1.125 45 F CA -1.782 56.233 58.000 0.026 0.000 0.989 45 F CB 3.250 42.249 39.000 -0.002 0.000 1.165 45 F HN 0.576 8.959 8.300 0.137 0.000 0.442 46 A N 7.303 129.803 122.820 -0.533 0.000 2.847 46 A HA -0.302 3.786 4.320 -0.386 0.000 0.263 46 A C -0.752 176.719 177.584 -0.188 0.000 1.391 46 A CA 0.876 52.647 52.037 -0.442 0.000 0.866 46 A CB -1.580 17.064 19.000 -0.593 0.000 1.057 46 A HN 0.896 8.781 8.150 -0.442 0.000 0.673 47 G N -5.718 103.010 108.800 -0.120 0.000 2.176 47 G HA2 -0.266 3.650 3.960 -0.075 0.000 0.232 47 G HA3 -0.266 3.652 3.960 -0.071 0.000 0.232 47 G C -0.716 174.169 174.900 -0.025 0.000 0.986 47 G CA -0.175 44.883 45.100 -0.070 0.000 0.643 47 G HN 0.181 8.352 8.290 -0.111 0.052 0.522 48 K N 2.427 122.826 120.400 -0.002 0.000 2.253 48 K HA 0.102 4.445 4.320 0.038 0.000 0.277 48 K C -1.244 175.324 176.600 -0.053 0.000 1.053 48 K CA -1.125 55.177 56.287 0.025 0.000 0.892 48 K CB 0.545 33.114 32.500 0.115 0.000 1.102 48 K HN -0.116 7.929 8.250 -0.012 0.198 0.469 49 Q N 6.416 126.184 119.800 -0.054 0.000 2.296 49 Q HA 0.069 4.510 4.340 -0.087 -0.153 0.262 49 Q C -0.444 175.410 176.000 -0.242 0.000 0.981 49 Q CA -0.102 55.645 55.803 -0.094 0.000 0.905 49 Q CB 0.743 29.464 28.738 -0.028 0.000 1.186 49 Q HN 0.420 8.687 8.270 -0.005 0.000 0.399 50 L N 7.134 128.157 121.223 -0.334 0.000 2.292 50 L HA 0.134 3.692 4.340 -1.303 0.000 0.284 50 L C -0.785 176.005 176.870 -0.135 0.000 1.065 50 L CA -0.723 53.781 54.840 -0.560 0.000 0.806 50 L CB 0.036 41.821 42.059 -0.457 0.000 1.175 50 L HN 0.442 8.547 8.230 -0.209 0.000 0.431 51 E N 3.311 123.566 120.200 0.092 0.000 2.343 51 E HA -0.004 4.393 4.350 0.079 0.000 0.269 51 E C 0.463 177.133 176.600 0.117 0.000 1.047 51 E CA -0.999 55.487 56.400 0.142 0.000 0.874 51 E CB 1.868 31.693 29.700 0.208 0.000 1.033 51 E HN -0.069 8.468 8.360 0.295 0.000 0.409 52 D N 5.559 126.000 120.400 0.069 0.000 2.117 52 D HA -0.266 4.398 4.640 0.040 0.000 0.197 52 D C 1.274 177.608 176.300 0.057 0.000 0.987 52 D CA 4.198 58.227 54.000 0.049 0.000 0.829 52 D CB -0.057 40.762 40.800 0.032 0.000 0.961 52 D HN 0.351 8.756 8.370 0.059 0.000 0.460 53 G N -4.819 104.017 108.800 0.060 0.000 2.848 53 G HA2 -0.053 3.927 3.960 0.033 0.000 0.208 53 G HA3 -0.053 3.929 3.960 0.036 0.000 0.208 53 G C -0.463 174.467 174.900 0.050 0.000 1.152 53 G CA -0.154 44.973 45.100 0.045 0.000 0.789 53 G HN 0.242 8.571 8.290 0.065 0.000 0.531 54 R N -0.654 119.903 120.500 0.094 0.000 2.720 54 R HA 0.271 4.628 4.340 0.029 0.000 0.272 54 R C -0.631 175.736 176.300 0.112 0.000 0.991 54 R CA -1.366 54.789 56.100 0.092 0.000 1.010 54 R CB 2.264 32.636 30.300 0.121 0.000 1.141 54 R HN -0.832 7.438 8.270 0.130 0.077 0.494 55 T N -2.782 111.814 114.554 0.071 0.000 2.884 55 T HA 0.556 5.067 4.350 0.053 -0.130 0.277 55 T C 1.352 176.112 174.700 0.101 0.000 0.976 55 T CA -2.268 59.868 62.100 0.060 0.000 0.956 55 T CB 2.469 71.347 68.868 0.016 0.000 1.113 55 T HN 0.697 9.412 8.240 0.025 -0.460 0.554 56 L N -1.571 119.678 121.223 0.042 0.000 2.191 56 L HA -0.146 4.214 4.340 0.034 0.000 0.212 56 L C 2.004 178.888 176.870 0.022 0.000 1.103 56 L CA 2.179 57.028 54.840 0.015 0.000 0.769 56 L CB -1.559 40.468 42.059 -0.053 0.000 0.908 56 L HN 0.182 8.421 8.230 0.015 0.000 0.438 57 S N -1.278 114.428 115.700 0.011 0.000 2.414 57 S HA -0.231 4.236 4.470 -0.005 0.000 0.227 57 S C 2.158 176.750 174.600 -0.014 0.000 1.022 57 S CA 3.161 61.358 58.200 -0.004 0.000 0.958 57 S CB -0.060 63.131 63.200 -0.014 0.000 0.797 57 S HN -0.484 7.795 8.310 0.008 0.036 0.493 58 D N 2.171 122.548 120.400 -0.038 0.000 2.218 58 D HA -0.205 4.347 4.640 -0.147 0.000 0.204 58 D C 0.919 177.045 176.300 -0.290 0.000 0.976 58 D CA 3.077 56.970 54.000 -0.178 0.000 0.853 58 D CB 0.230 40.874 40.800 -0.260 0.000 0.939 58 D HN -0.390 7.873 8.370 -0.003 0.106 0.481 59 Y N -5.903 114.402 120.300 0.007 0.000 2.467 59 Y HA 0.030 4.611 4.550 0.052 0.000 0.250 59 Y C -1.457 174.472 175.900 0.048 0.000 1.155 59 Y CA -0.783 57.341 58.100 0.039 0.000 1.249 59 Y CB 0.207 38.699 38.460 0.053 0.000 1.146 59 Y HN -0.907 7.438 8.280 0.153 0.027 0.524 60 N N -0.155 118.612 118.700 0.111 0.000 2.648 60 N HA -0.388 4.373 4.740 0.035 0.000 0.265 60 N C -1.357 174.184 175.510 0.051 0.000 1.100 60 N CA 0.957 54.052 53.050 0.075 0.000 0.715 60 N CB -1.365 37.178 38.487 0.093 0.000 0.881 60 N HN -0.462 7.739 8.380 0.065 0.218 0.548 61 I N -0.242 120.277 120.570 -0.084 0.000 2.354 61 I HA 0.157 4.064 4.170 -0.438 0.000 0.286 61 I C -0.723 175.270 176.117 -0.207 0.000 1.007 61 I CA -0.807 60.283 61.300 -0.350 0.000 1.167 61 I CB 0.271 37.907 38.000 -0.605 0.000 1.320 61 I HN 0.047 8.225 8.210 -0.053 0.000 0.458 62 Q N 6.774 126.505 119.800 -0.116 0.000 2.368 62 Q HA 0.041 4.357 4.340 -0.039 0.000 0.237 62 Q C -0.089 175.877 176.000 -0.056 0.000 0.987 62 Q CA -0.661 55.118 55.803 -0.040 0.000 0.896 62 Q CB 1.114 29.872 28.738 0.033 0.000 1.241 62 Q HN 0.151 8.381 8.270 -0.066 0.000 0.485 63 K N 1.390 121.771 120.400 -0.032 0.000 2.230 63 K HA -0.228 4.048 4.320 -0.074 0.000 0.253 63 K C -0.159 176.452 176.600 0.018 0.000 1.008 63 K CA 0.768 57.033 56.287 -0.037 0.000 0.910 63 K CB -0.190 32.287 32.500 -0.037 0.000 0.994 63 K HN 0.251 8.489 8.250 -0.020 0.000 0.495 64 E N -1.991 118.211 120.200 0.003 0.000 2.586 64 E HA -0.377 4.088 4.350 0.040 -0.092 0.259 64 E C -0.975 175.818 176.600 0.322 0.000 1.107 64 E CA 1.357 57.853 56.400 0.160 0.000 0.754 64 E CB -2.022 27.790 29.700 0.187 0.000 1.335 64 E HN 0.381 8.592 8.360 -0.088 0.096 0.411 65 S N -2.155 113.687 115.700 0.235 0.000 2.722 65 S HA 0.225 4.874 4.470 0.298 0.000 0.292 65 S C -1.278 173.542 174.600 0.367 0.000 1.135 65 S CA -0.405 57.974 58.200 0.299 0.000 1.003 65 S CB 3.017 66.380 63.200 0.272 0.000 1.067 65 S HN -0.695 7.643 8.310 0.100 0.032 0.546 66 T N 4.123 118.870 114.554 0.322 0.000 2.770 66 T HA 0.414 5.112 4.350 0.258 -0.193 0.297 66 T C -0.624 174.187 174.700 0.184 0.000 0.997 66 T CA -0.164 62.054 62.100 0.197 0.000 0.949 66 T CB 0.593 69.472 68.868 0.019 0.000 0.941 66 T HN 0.144 8.582 8.240 0.330 0.000 0.457 67 L N 7.017 128.325 121.223 0.143 0.000 2.309 67 L HA 0.170 4.736 4.340 0.376 0.000 0.282 67 L C -1.113 175.754 176.870 -0.005 0.000 1.036 67 L CA -0.755 54.194 54.840 0.181 0.000 0.806 67 L CB 1.887 44.033 42.059 0.144 0.000 1.220 67 L HN 0.677 8.875 8.230 0.120 0.104 0.429 68 H N 2.626 121.755 119.070 0.099 0.000 2.552 68 H HA 0.360 5.121 4.556 0.055 -0.172 0.311 68 H C -1.251 174.099 175.328 0.037 0.000 1.071 68 H CA -0.634 55.446 56.048 0.054 0.000 1.307 68 H CB 1.268 31.047 29.762 0.029 0.000 1.416 68 H HN 0.548 9.041 8.280 0.355 0.000 0.464 69 L N 7.620 128.908 121.223 0.109 0.000 2.272 69 L HA 0.303 4.821 4.340 0.062 -0.141 0.284 69 L C -2.345 174.562 176.870 0.061 0.000 1.045 69 L CA -1.368 53.512 54.840 0.066 0.000 0.842 69 L CB 0.831 42.911 42.059 0.036 0.000 1.224 69 L HN 0.958 9.111 8.230 0.083 0.126 0.430 70 V N 8.473 128.419 119.914 0.054 0.000 2.407 70 V HA 0.239 4.384 4.120 0.041 0.000 0.278 70 V C -1.464 174.644 176.094 0.023 0.000 1.037 70 V CA -0.780 61.542 62.300 0.038 0.000 0.900 70 V CB 1.293 33.133 31.823 0.029 0.000 0.983 70 V HN 0.686 8.907 8.190 0.053 0.000 0.459 71 L N 5.387 126.622 121.223 0.020 0.000 2.399 71 L HA 0.455 4.987 4.340 0.013 -0.184 0.266 71 L C 0.720 177.597 176.870 0.011 0.000 1.114 71 L CA -1.506 53.342 54.840 0.014 0.000 0.804 71 L CB 0.333 42.400 42.059 0.013 0.000 1.146 71 L HN 0.283 8.526 8.230 0.022 0.000 0.451 72 R N 0.787 121.292 120.500 0.009 0.000 2.747 72 R HA 0.005 4.349 4.340 0.007 0.000 0.278 72 R C 1.624 177.927 176.300 0.006 0.000 1.153 72 R CA -0.403 55.701 56.100 0.007 0.000 1.206 72 R CB 0.609 30.913 30.300 0.006 0.000 1.161 72 R HN 0.340 8.504 8.270 0.009 0.112 0.589 73 L N -0.952 120.274 121.223 0.005 0.000 2.682 73 L HA 0.045 4.388 4.340 0.005 0.000 0.240 73 L C 1.013 177.885 176.870 0.005 0.000 1.178 73 L CA -0.291 54.552 54.840 0.005 0.000 0.970 73 L CB -1.013 41.048 42.059 0.004 0.000 1.179 73 L HN 0.279 8.512 8.230 0.005 0.000 0.435 74 R N 0.789 121.292 120.500 0.005 0.000 2.115 74 R HA -0.158 4.185 4.340 0.004 0.000 0.226 74 R C 0.788 177.091 176.300 0.005 0.000 1.100 74 R CA 1.356 57.459 56.100 0.005 0.000 0.980 74 R CB -0.294 30.009 30.300 0.005 0.000 0.875 74 R HN -0.062 8.061 8.270 0.006 0.150 0.445 75 G N -2.722 106.081 108.800 0.005 0.000 3.591 75 G HA2 0.216 4.178 3.960 0.004 0.000 0.282 75 G HA3 0.216 4.227 3.960 0.005 -0.048 0.282 75 G C -1.197 173.706 174.900 0.005 0.000 1.238 75 G CA -0.291 44.812 45.100 0.005 0.000 0.993 75 G HN -0.349 7.925 8.290 0.006 0.020 0.542 76 G N 0.000 108.803 108.800 0.004 0.000 5.446 76 G HA2 0.000 nan 3.960 nan 0.000 0.244 76 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 76 G CA 0.000 45.102 45.100 0.004 0.000 0.502 76 G HN 0.000 8.198 8.290 0.004 0.095 0.925