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 2yuc_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGHLN TCSFNVIPCP NRCPMKLSRR DLPAHLQHDC PKRRLKCEFC DATA SEQUENCE GCDFSGEAYE SHEGMCPQES SGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.957 3.960 -0.005 0.000 0.000 1 G C 0.000 174.880 174.900 -0.034 0.000 0.000 1 G CA 0.000 45.091 45.100 -0.014 0.000 0.000 2 S N 0.411 116.092 115.700 -0.030 0.000 2.653 2 S HA 0.233 4.661 4.470 -0.069 0.000 0.272 2 S C -0.969 173.619 174.600 -0.019 0.000 1.221 2 S CA 0.179 58.353 58.200 -0.043 0.000 1.149 2 S CB 0.888 64.061 63.200 -0.046 0.000 1.029 2 S HN -0.036 8.263 8.310 -0.019 0.000 0.481 3 S N 4.418 120.112 115.700 -0.009 0.000 2.536 3 S HA 0.249 4.722 4.470 0.005 0.000 0.271 3 S C 0.222 174.834 174.600 0.020 0.000 1.134 3 S CA 0.339 58.543 58.200 0.007 0.000 0.897 3 S CB 1.304 64.510 63.200 0.011 0.000 1.094 3 S HN 0.128 8.431 8.310 -0.012 0.000 0.473 4 G N 3.650 112.464 108.800 0.023 0.000 2.796 4 G HA2 -0.120 3.860 3.960 0.032 0.000 0.198 4 G HA3 -0.120 3.866 3.960 0.043 0.000 0.198 4 G C -1.077 173.845 174.900 0.036 0.000 1.062 4 G CA -0.155 44.966 45.100 0.034 0.000 0.752 4 G HN -0.056 8.246 8.290 0.019 0.000 0.487 5 S N -0.227 115.492 115.700 0.032 0.000 3.711 5 S HA -0.247 4.241 4.470 0.031 0.000 0.374 5 S C -0.871 173.758 174.600 0.049 0.000 0.969 5 S CA -0.237 57.985 58.200 0.037 0.000 1.198 5 S CB -1.152 62.071 63.200 0.038 0.000 0.903 5 S HN 0.476 8.801 8.310 0.024 0.000 0.493 6 S N 0.669 116.402 115.700 0.055 0.000 2.688 6 S HA 0.164 4.668 4.470 0.057 0.000 0.275 6 S C -0.138 174.507 174.600 0.076 0.000 1.175 6 S CA -1.062 57.174 58.200 0.060 0.000 0.818 6 S CB 1.347 64.579 63.200 0.053 0.000 1.157 6 S HN -0.361 7.982 8.310 0.055 0.000 0.482 7 G N 0.366 109.206 108.800 0.067 0.000 2.391 7 G HA2 -0.115 3.893 3.960 0.081 0.000 0.234 7 G HA3 -0.115 3.876 3.960 0.052 0.000 0.234 7 G C -1.099 173.874 174.900 0.121 0.000 1.284 7 G CA 0.040 45.186 45.100 0.077 0.000 0.873 7 G HN -0.112 8.209 8.290 0.052 0.000 0.549 8 H N 1.344 120.422 119.070 0.013 0.000 2.834 8 H HA 0.158 4.720 4.556 0.011 0.000 0.369 8 H C 0.611 175.945 175.328 0.009 0.000 1.174 8 H CA -0.897 55.158 56.048 0.011 0.000 1.165 8 H CB 1.514 31.282 29.762 0.011 0.000 1.820 8 H HN -0.085 8.291 8.280 0.159 0.000 0.558 9 L N 0.489 121.350 121.223 -0.602 0.000 2.356 9 L HA -0.104 4.116 4.340 -0.200 0.000 0.241 9 L C -0.515 176.310 176.870 -0.076 0.000 1.242 9 L CA 0.976 55.631 54.840 -0.308 0.000 0.820 9 L CB 0.460 42.294 42.059 -0.374 0.000 1.124 9 L HN 0.223 7.544 8.230 -1.515 0.000 0.584 10 N N -1.835 116.841 118.700 -0.040 0.000 2.324 10 N HA 0.115 4.878 4.740 0.038 0.000 0.285 10 N C -1.002 174.515 175.510 0.011 0.000 1.076 10 N CA -0.579 52.476 53.050 0.008 0.000 0.864 10 N CB 0.959 39.449 38.487 0.005 0.000 1.632 10 N HN -0.148 8.194 8.380 -0.063 0.000 0.478 11 T N 1.127 115.700 114.554 0.030 0.000 2.849 11 T HA 0.126 4.490 4.350 0.024 0.000 0.276 11 T C -0.069 174.653 174.700 0.037 0.000 0.971 11 T CA -0.776 61.344 62.100 0.034 0.000 0.949 11 T CB 0.831 69.730 68.868 0.052 0.000 1.093 11 T HN 0.247 8.511 8.240 0.040 0.000 0.545 12 C N 4.489 123.817 119.300 0.047 0.000 2.203 12 C HA 0.164 4.651 4.460 0.045 0.000 0.413 12 C C -0.328 174.732 174.990 0.115 0.000 1.054 12 C CA -1.188 57.864 59.018 0.057 0.000 1.496 12 C CB -0.188 27.574 27.740 0.036 0.000 1.573 12 C HN 0.147 8.404 8.230 0.044 0.000 0.498 13 S N 4.619 120.387 115.700 0.114 0.000 2.572 13 S HA -0.156 4.472 4.470 0.262 0.000 0.267 13 S C -0.849 173.900 174.600 0.248 0.000 1.361 13 S CA 0.970 59.270 58.200 0.166 0.000 1.009 13 S CB 0.617 63.837 63.200 0.033 0.000 0.888 13 S HN 0.177 8.528 8.310 0.068 0.000 0.553 14 F N -2.794 117.148 119.950 -0.012 0.000 2.599 14 F HA 0.139 4.659 4.527 -0.011 0.000 0.311 14 F C -1.764 174.030 175.800 -0.011 0.000 1.076 14 F CA -1.080 56.914 58.000 -0.011 0.000 0.937 14 F CB 1.054 40.049 39.000 -0.008 0.000 1.282 14 F HN -0.562 7.765 8.300 0.044 0.000 0.460 15 N N 1.025 119.709 118.700 -0.027 0.000 2.738 15 N HA -0.197 4.527 4.740 -0.026 0.000 0.249 15 N C -1.892 173.522 175.510 -0.160 0.000 1.047 15 N CA 0.474 53.455 53.050 -0.115 0.000 0.707 15 N CB -0.930 37.439 38.487 -0.197 0.000 0.937 15 N HN 0.227 8.681 8.380 0.122 0.000 0.545 16 V N -7.851 112.001 119.914 -0.103 0.000 3.119 16 V HA 0.332 4.388 4.120 -0.107 0.000 0.311 16 V C -2.029 174.031 176.094 -0.056 0.000 1.259 16 V CA -2.211 60.031 62.300 -0.096 0.000 1.067 16 V CB 3.111 34.867 31.823 -0.111 0.000 1.123 16 V HN -0.568 7.587 8.190 -0.057 0.000 0.463 17 I N -6.485 114.051 120.570 -0.056 0.000 2.730 17 I HA 0.528 4.681 4.170 -0.028 0.000 0.298 17 I C -2.179 173.912 176.117 -0.043 0.000 1.089 17 I CA -4.187 57.090 61.300 -0.038 0.000 1.041 17 I CB 2.581 40.563 38.000 -0.030 0.000 1.235 17 I HN -0.444 7.724 8.210 -0.070 0.000 0.423 18 P HA 0.049 4.445 4.420 -0.039 0.000 0.272 18 P C -0.944 176.346 177.300 -0.017 0.000 1.240 18 P CA -0.678 62.407 63.100 -0.026 0.000 0.791 18 P CB 0.707 32.401 31.700 -0.011 0.000 0.978 19 C N 0.983 120.280 119.300 -0.005 0.000 2.527 19 C HA 0.204 4.694 4.460 0.051 0.000 0.396 19 C C 0.532 175.549 174.990 0.046 0.000 1.289 19 C CA -3.178 55.868 59.018 0.046 0.000 2.047 19 C CB 0.244 28.055 27.740 0.119 0.000 2.568 19 C HN 0.108 8.331 8.230 -0.012 0.000 0.573 20 P HA -0.006 4.426 4.420 0.020 0.000 0.223 20 P C -0.703 176.613 177.300 0.026 0.000 1.151 20 P CA 1.867 64.985 63.100 0.029 0.000 0.787 20 P CB -0.141 31.575 31.700 0.027 0.000 0.788 21 N N -0.963 117.760 118.700 0.037 0.000 2.520 21 N HA -0.066 4.677 4.740 0.005 0.000 0.185 21 N C -0.052 175.467 175.510 0.015 0.000 1.068 21 N CA 0.517 53.578 53.050 0.019 0.000 0.911 21 N CB 0.305 38.799 38.487 0.012 0.000 0.961 21 N HN -0.565 7.810 8.380 0.063 0.043 0.446 22 R N -6.776 113.738 120.500 0.023 0.000 3.822 22 R HA -0.409 3.940 4.340 0.014 0.000 0.366 22 R C -1.653 174.659 176.300 0.020 0.000 1.137 22 R CA 1.178 57.287 56.100 0.015 0.000 0.933 22 R CB -3.073 27.230 30.300 0.005 0.000 1.522 22 R HN -0.312 7.798 8.270 0.032 0.179 0.519 23 C N -1.718 117.606 119.300 0.039 0.000 2.365 23 C HA 0.492 4.968 4.460 0.028 0.000 0.351 23 C C -0.728 174.287 174.990 0.042 0.000 1.240 23 C CA -4.111 54.935 59.018 0.047 0.000 2.062 23 C CB 1.305 29.095 27.740 0.082 0.000 2.387 23 C HN 0.060 8.287 8.230 0.054 0.035 0.537 24 P HA 0.079 4.503 4.420 0.008 0.000 0.235 24 P C -1.760 175.547 177.300 0.011 0.000 1.720 24 P CA 0.710 63.819 63.100 0.015 0.000 1.003 24 P CB -1.342 30.364 31.700 0.011 0.000 1.968 25 M N 0.567 120.166 119.600 -0.002 0.000 2.294 25 M HA 0.211 4.663 4.480 -0.047 0.000 0.280 25 M C -2.374 173.842 176.300 -0.140 0.000 1.085 25 M CA -0.667 54.599 55.300 -0.056 0.000 0.969 25 M CB 4.282 36.864 32.600 -0.030 0.000 1.770 25 M HN 0.127 8.356 8.290 0.006 0.064 0.485 26 K N 3.639 123.956 120.400 -0.138 0.000 2.207 26 K HA 0.330 4.624 4.320 -0.157 -0.068 0.255 26 K C -1.660 174.830 176.600 -0.183 0.000 0.941 26 K CA -0.954 55.246 56.287 -0.145 0.000 0.825 26 K CB 2.386 34.840 32.500 -0.078 0.000 1.119 26 K HN 0.106 8.295 8.250 -0.101 0.000 0.430 27 L N 0.645 121.756 121.223 -0.187 0.000 3.031 27 L HA 0.329 4.578 4.340 -0.151 0.000 0.167 27 L C -0.387 176.415 176.870 -0.112 0.000 1.203 27 L CA -1.110 53.635 54.840 -0.160 0.000 0.857 27 L CB 0.089 42.041 42.059 -0.177 0.000 1.368 27 L HN -0.008 8.123 8.230 -0.166 0.000 0.534 28 S N -3.760 111.886 115.700 -0.089 0.000 2.615 28 S HA 0.014 4.503 4.470 -0.081 -0.067 0.272 28 S C -1.616 172.955 174.600 -0.047 0.000 1.112 28 S CA -0.316 57.840 58.200 -0.075 0.000 0.985 28 S CB 0.977 64.127 63.200 -0.083 0.000 1.205 28 S HN -0.455 7.804 8.310 -0.085 0.000 0.469 29 R N 0.283 120.759 120.500 -0.041 0.000 2.555 29 R HA 0.114 4.443 4.340 -0.019 0.000 0.272 29 R C -0.199 176.090 176.300 -0.017 0.000 1.089 29 R CA 0.919 57.005 56.100 -0.025 0.000 1.126 29 R CB -0.856 29.430 30.300 -0.024 0.000 1.250 29 R HN 0.378 8.617 8.270 -0.051 0.000 0.551 30 R N -3.573 116.917 120.500 -0.017 0.000 2.871 30 R HA 0.135 4.473 4.340 -0.003 0.000 0.176 30 R C -0.787 175.516 176.300 0.004 0.000 0.830 30 R CA 0.186 56.281 56.100 -0.008 0.000 1.160 30 R CB 0.665 30.956 30.300 -0.014 0.000 1.614 30 R HN -0.249 7.899 8.270 -0.025 0.107 0.596 31 D N 1.626 122.025 120.400 -0.002 0.000 2.328 31 D HA -0.007 4.652 4.640 0.031 0.000 0.226 31 D C 0.662 176.989 176.300 0.045 0.000 1.066 31 D CA 0.647 54.658 54.000 0.018 0.000 0.861 31 D CB -0.522 40.277 40.800 -0.001 0.000 0.912 31 D HN 0.142 8.501 8.370 -0.018 0.000 0.521 32 L N 1.143 122.386 121.223 0.034 0.000 1.994 32 L HA 0.008 4.390 4.340 0.071 0.000 0.208 32 L C -1.049 175.874 176.870 0.089 0.000 1.071 32 L CA 4.155 59.030 54.840 0.059 0.000 0.745 32 L CB -2.389 39.689 42.059 0.031 0.000 0.892 32 L HN 0.029 8.173 8.230 0.015 0.095 0.431 33 P HA -0.034 4.416 4.420 0.050 0.000 0.234 33 P C -0.838 176.506 177.300 0.074 0.000 1.167 33 P CA 1.667 64.800 63.100 0.055 0.000 0.763 33 P CB -0.552 31.170 31.700 0.036 0.000 0.835 34 A N -4.443 118.436 122.820 0.098 0.000 2.430 34 A HA 0.084 4.486 4.320 0.137 0.000 0.243 34 A C -0.485 177.198 177.584 0.165 0.000 1.254 34 A CA -0.100 52.015 52.037 0.131 0.000 0.914 34 A CB 0.345 19.411 19.000 0.110 0.000 0.998 34 A HN -0.713 7.291 8.150 0.094 0.202 0.515 35 H N -0.404 118.690 119.070 0.040 0.000 2.545 35 H HA 0.160 4.709 4.556 -0.011 0.000 0.283 35 H C 1.211 176.552 175.328 0.022 0.000 0.997 35 H CA 2.136 58.191 56.048 0.012 0.000 1.269 35 H CB 2.135 31.895 29.762 -0.004 0.000 1.451 35 H HN -0.461 7.753 8.280 0.186 0.178 0.508 36 L N -1.846 119.336 121.223 -0.069 0.000 2.610 36 L HA -0.156 4.028 4.340 -0.260 0.000 0.232 36 L C 0.809 177.641 176.870 -0.063 0.000 1.149 36 L CA 0.970 55.739 54.840 -0.120 0.000 0.872 36 L CB -0.675 41.373 42.059 -0.018 0.000 0.992 36 L HN -0.845 7.431 8.230 0.077 0.000 0.447 37 Q N -0.483 119.323 119.800 0.010 0.000 2.013 37 Q HA -0.213 4.141 4.340 0.023 0.000 0.195 37 Q C 0.028 176.104 176.000 0.128 0.000 0.974 37 Q CA 2.223 58.066 55.803 0.066 0.000 0.826 37 Q CB 0.709 29.511 28.738 0.107 0.000 0.895 37 Q HN -0.106 8.107 8.270 0.036 0.078 0.448 38 H N -10.395 108.643 119.070 -0.053 0.000 3.043 38 H HA 0.291 4.874 4.556 -0.042 -0.052 0.244 38 H C -1.296 174.009 175.328 -0.038 0.000 1.199 38 H CA -1.023 55.004 56.048 -0.035 0.000 0.956 38 H CB 0.646 30.409 29.762 0.003 0.000 2.305 38 H HN -0.153 8.326 8.280 0.332 0.000 0.665 39 D N -0.932 119.335 120.400 -0.222 0.000 2.539 39 D HA 0.135 4.644 4.640 -0.218 0.000 0.232 39 D C -1.543 174.549 176.300 -0.346 0.000 1.256 39 D CA 0.441 54.308 54.000 -0.222 0.000 0.810 39 D CB 2.606 43.359 40.800 -0.078 0.000 1.090 39 D HN -0.370 7.897 8.370 -0.171 0.000 0.519 40 C N -0.768 118.204 119.300 -0.546 0.000 2.329 40 C HA 0.452 4.426 4.460 -0.810 0.000 0.329 40 C C -0.980 173.889 174.990 -0.201 0.000 1.275 40 C CA -3.683 54.942 59.018 -0.655 0.000 1.726 40 C CB 1.187 28.515 27.740 -0.687 0.000 2.291 40 C HN -0.603 7.411 8.230 -0.360 0.000 0.514 41 P HA -0.113 4.292 4.420 -0.026 0.000 0.214 41 P C 0.067 177.338 177.300 -0.048 0.000 1.162 41 P CA 1.464 64.547 63.100 -0.028 0.000 0.874 41 P CB 0.575 32.285 31.700 0.017 0.000 0.784 42 K N -2.901 117.476 120.400 -0.040 0.000 2.551 42 K HA 0.096 4.384 4.320 -0.053 0.000 0.204 42 K C 0.430 176.990 176.600 -0.068 0.000 1.033 42 K CA -1.107 55.153 56.287 -0.046 0.000 1.187 42 K CB -1.104 31.383 32.500 -0.022 0.000 0.900 42 K HN -0.139 8.101 8.250 -0.017 0.000 0.499 43 R N -3.781 116.661 120.500 -0.096 0.000 2.244 43 R HA -0.251 4.023 4.340 -0.109 0.000 0.252 43 R C 0.324 176.561 176.300 -0.106 0.000 1.177 43 R CA 1.296 57.329 56.100 -0.111 0.000 1.004 43 R CB -0.206 30.019 30.300 -0.126 0.000 0.873 43 R HN -0.770 7.317 8.270 -0.101 0.122 0.469 44 R N -3.199 117.237 120.500 -0.106 0.000 3.122 44 R HA -0.282 4.001 4.340 -0.095 0.000 0.262 44 R C -1.627 174.576 176.300 -0.161 0.000 1.035 44 R CA 0.270 56.305 56.100 -0.108 0.000 0.685 44 R CB -2.630 27.622 30.300 -0.081 0.000 1.254 44 R HN -0.040 8.106 8.270 -0.100 0.064 0.398 45 L N -0.238 120.858 121.223 -0.213 0.000 2.518 45 L HA 0.261 4.380 4.340 -0.368 0.000 0.262 45 L C -2.219 174.477 176.870 -0.290 0.000 0.982 45 L CA -0.501 54.105 54.840 -0.390 0.000 0.873 45 L CB 2.535 44.219 42.059 -0.625 0.000 1.198 45 L HN 0.046 8.172 8.230 -0.174 0.000 0.427 46 K N 1.514 121.838 120.400 -0.127 0.000 2.207 46 K HA 0.182 4.501 4.320 -0.002 0.000 0.255 46 K C -1.896 174.903 176.600 0.331 0.000 0.941 46 K CA -1.564 54.748 56.287 0.042 0.000 0.825 46 K CB 2.374 34.864 32.500 -0.017 0.000 1.119 46 K HN -0.188 7.988 8.250 -0.124 0.000 0.430 47 C N 4.885 124.422 119.300 0.395 0.000 2.703 47 C HA -0.110 4.643 4.460 0.489 0.000 0.411 47 C C 1.230 176.338 174.990 0.197 0.000 1.290 47 C CA 0.950 60.212 59.018 0.406 0.000 2.054 47 C CB 0.851 28.857 27.740 0.443 0.000 2.732 47 C HN 0.588 8.959 8.230 0.235 0.000 0.650 48 E N 5.489 125.724 120.200 0.058 0.000 2.478 48 E HA 0.059 4.343 4.350 -0.109 0.000 0.194 48 E C -0.585 175.766 176.600 -0.415 0.000 1.045 48 E CA 1.457 57.719 56.400 -0.231 0.000 0.868 48 E CB -0.354 29.091 29.700 -0.425 0.000 0.885 48 E HN 0.655 9.076 8.360 0.101 0.000 0.505 49 F N -2.100 117.911 119.950 0.102 0.000 2.515 49 F HA 0.105 4.668 4.527 0.061 0.000 0.267 49 F C 1.671 177.531 175.800 0.100 0.000 0.923 49 F CA 2.219 60.270 58.000 0.085 0.000 1.107 49 F CB 0.630 39.673 39.000 0.072 0.000 1.175 49 F HN -0.796 7.600 8.300 0.259 0.059 0.742 50 C N -3.147 116.385 119.300 0.387 0.000 2.456 50 C HA -0.020 4.566 4.460 0.210 0.000 0.279 50 C C 1.127 176.217 174.990 0.167 0.000 1.427 50 C CA -0.121 59.057 59.018 0.266 0.000 1.778 50 C CB -0.509 27.437 27.740 0.343 0.000 1.842 50 C HN -0.484 8.059 8.230 0.521 0.000 0.531 51 G N 1.777 110.673 108.800 0.159 0.000 2.363 51 G HA2 -0.429 3.800 3.960 0.073 0.000 0.286 51 G HA3 -0.429 3.557 3.960 0.043 0.000 0.286 51 G C -1.043 173.840 174.900 -0.028 0.000 0.975 51 G CA 0.417 45.555 45.100 0.063 0.000 1.309 51 G HN 0.162 8.546 8.290 0.228 0.043 0.491 52 C N 0.645 119.864 119.300 -0.135 0.000 2.505 52 C HA 0.039 4.331 4.460 -0.280 0.000 0.342 52 C C -0.818 173.680 174.990 -0.819 0.000 1.121 52 C CA -1.915 56.847 59.018 -0.426 0.000 1.306 52 C CB 2.893 30.357 27.740 -0.460 0.000 1.897 52 C HN -0.264 7.938 8.230 -0.046 0.000 0.446 53 D N 4.901 125.001 120.400 -0.501 0.000 2.667 53 D HA -0.149 4.538 4.640 -0.255 -0.200 0.226 53 D C -0.833 175.088 176.300 -0.632 0.000 1.137 53 D CA 1.950 55.710 54.000 -0.400 0.000 0.855 53 D CB 0.345 41.006 40.800 -0.232 0.000 1.194 53 D HN 0.255 8.425 8.370 -0.333 0.000 0.492 54 F N 0.597 120.530 119.950 -0.029 0.000 2.715 54 F HA 0.256 4.770 4.527 -0.021 0.000 0.318 54 F C -0.273 175.518 175.800 -0.016 0.000 1.141 54 F CA -1.352 56.642 58.000 -0.011 0.000 0.950 54 F CB 4.166 43.176 39.000 0.016 0.000 1.374 54 F HN -0.231 8.042 8.300 -0.045 0.000 0.477 55 S N -0.722 115.138 115.700 0.267 0.000 2.666 55 S HA 0.274 4.788 4.470 0.073 0.000 0.279 55 S C 1.212 175.914 174.600 0.170 0.000 1.149 55 S CA -0.836 57.448 58.200 0.140 0.000 1.020 55 S CB 1.551 64.812 63.200 0.101 0.000 1.127 55 S HN -0.008 8.499 8.310 0.329 0.000 0.537 56 G N -0.157 108.749 108.800 0.177 0.000 2.494 56 G HA2 -0.150 3.909 3.960 0.165 0.000 0.216 56 G HA3 -0.150 3.930 3.960 0.199 0.000 0.216 56 G C 0.916 175.922 174.900 0.176 0.000 1.140 56 G CA 1.743 46.955 45.100 0.187 0.000 0.801 56 G HN 0.718 9.118 8.290 0.183 0.000 0.536 57 E N 0.164 120.493 120.200 0.214 0.000 2.285 57 E HA -0.205 4.210 4.350 0.108 0.000 0.194 57 E C 0.176 176.830 176.600 0.091 0.000 0.997 57 E CA 1.849 58.343 56.400 0.157 0.000 0.845 57 E CB -0.679 29.152 29.700 0.218 0.000 0.782 57 E HN 0.136 8.651 8.360 0.259 0.000 0.491 58 A N -0.774 122.098 122.820 0.086 0.000 1.909 58 A HA 0.029 4.336 4.320 -0.021 0.000 0.209 58 A C 1.356 178.956 177.584 0.027 0.000 1.247 58 A CA 1.384 53.415 52.037 -0.010 0.000 0.660 58 A CB -0.098 18.817 19.000 -0.142 0.000 0.910 58 A HN -0.420 7.770 8.150 0.127 0.036 0.465 59 Y N -1.412 118.875 120.300 -0.021 0.000 2.348 59 Y HA -0.429 4.138 4.550 0.027 0.000 0.285 59 Y C 1.262 177.211 175.900 0.081 0.000 1.173 59 Y CA 3.695 61.825 58.100 0.051 0.000 1.263 59 Y CB 0.032 38.550 38.460 0.097 0.000 0.974 59 Y HN -0.266 8.168 8.280 0.256 0.000 0.547 60 E N -3.564 116.718 120.200 0.137 0.000 2.014 60 E HA -0.210 4.185 4.350 0.075 0.000 0.190 60 E C 1.995 178.599 176.600 0.008 0.000 0.980 60 E CA 1.937 58.378 56.400 0.069 0.000 0.807 60 E CB 0.082 29.822 29.700 0.066 0.000 0.770 60 E HN -0.264 8.139 8.360 0.159 0.053 0.451 61 S N -1.343 114.361 115.700 0.006 0.000 2.603 61 S HA -0.092 4.358 4.470 -0.034 0.000 0.220 61 S C 1.720 176.288 174.600 -0.054 0.000 0.967 61 S CA 2.083 60.267 58.200 -0.026 0.000 0.920 61 S CB 0.075 63.260 63.200 -0.024 0.000 0.773 61 S HN -0.338 7.986 8.310 0.023 0.000 0.529 62 H N 1.375 120.346 119.070 -0.164 0.000 2.563 62 H HA 0.082 4.514 4.556 -0.207 0.000 0.264 62 H C -0.359 174.850 175.328 -0.198 0.000 0.957 62 H CA 0.873 56.786 56.048 -0.224 0.000 1.173 62 H CB 0.607 30.152 29.762 -0.361 0.000 1.420 62 H HN 0.309 8.436 8.280 0.028 0.170 0.551 63 E N -1.666 118.479 120.200 -0.091 0.000 2.204 63 E HA -0.187 4.145 4.350 -0.030 0.000 0.195 63 E C 1.143 177.671 176.600 -0.121 0.000 0.990 63 E CA 1.566 57.916 56.400 -0.083 0.000 0.821 63 E CB -0.101 29.553 29.700 -0.076 0.000 0.750 63 E HN -0.693 7.577 8.360 -0.074 0.046 0.477 64 G N -4.172 104.528 108.800 -0.167 0.000 2.784 64 G HA2 0.086 3.931 3.960 -0.191 0.000 0.208 64 G HA3 0.086 3.963 3.960 -0.138 0.000 0.208 64 G C 0.161 174.908 174.900 -0.256 0.000 1.120 64 G CA -0.162 44.825 45.100 -0.187 0.000 0.774 64 G HN -0.378 7.791 8.290 -0.152 0.030 0.528 65 M N 0.777 120.192 119.600 -0.309 0.000 3.157 65 M HA 0.400 4.715 4.480 -0.276 0.000 0.213 65 M C -1.339 174.620 176.300 -0.569 0.000 1.177 65 M CA -2.743 52.355 55.300 -0.336 0.000 1.109 65 M CB -2.776 29.682 32.600 -0.236 0.000 1.262 65 M HN -0.500 7.520 8.290 -0.300 0.090 0.570 66 C N 4.118 123.070 119.300 -0.579 0.000 2.350 66 C HA 0.352 4.122 4.460 -1.150 0.000 0.348 66 C C -0.253 174.581 174.990 -0.260 0.000 1.260 66 C CA -3.005 55.646 59.018 -0.612 0.000 1.966 66 C CB 1.772 29.276 27.740 -0.394 0.000 2.380 66 C HN 0.096 8.042 8.230 -0.473 0.000 0.535 67 P HA -0.131 4.266 4.420 -0.038 0.000 0.219 67 P C -0.285 177.028 177.300 0.022 0.000 1.150 67 P CA 1.603 64.704 63.100 0.002 0.000 0.814 67 P CB 0.425 32.186 31.700 0.102 0.000 0.787 68 Q N -1.699 118.144 119.800 0.071 0.000 2.851 68 Q HA 0.275 4.645 4.340 0.049 0.000 0.331 68 Q C -0.588 175.468 176.000 0.094 0.000 0.979 68 Q CA -1.238 54.616 55.803 0.086 0.000 0.955 68 Q CB -0.484 28.333 28.738 0.132 0.000 1.298 68 Q HN -0.557 7.766 8.270 0.122 0.020 0.432 69 E N -0.351 119.820 120.200 -0.047 0.000 2.106 69 E HA -0.300 3.832 4.350 -0.364 0.000 0.192 69 E C -0.027 176.612 176.600 0.065 0.000 0.984 69 E CA 2.504 58.789 56.400 -0.193 0.000 0.806 69 E CB 0.012 29.489 29.700 -0.372 0.000 0.750 69 E HN 0.218 8.530 8.360 -0.081 0.000 0.458 70 S N -1.437 114.296 115.700 0.055 0.000 3.142 70 S HA -0.049 4.501 4.470 0.134 0.000 0.223 70 S C -0.515 174.134 174.600 0.081 0.000 0.939 70 S CA -0.350 57.900 58.200 0.084 0.000 0.826 70 S CB 0.426 63.649 63.200 0.038 0.000 0.823 70 S HN -0.035 8.270 8.310 0.015 0.015 0.612 71 S N 2.405 118.137 115.700 0.054 0.000 2.626 71 S HA -0.110 4.386 4.470 0.043 0.000 0.303 71 S C -0.596 174.044 174.600 0.066 0.000 1.256 71 S CA 0.795 59.025 58.200 0.050 0.000 1.069 71 S CB 0.558 63.780 63.200 0.037 0.000 0.807 71 S HN -0.134 8.198 8.310 0.037 0.000 0.500 72 G N 3.382 112.216 108.800 0.057 0.000 3.251 72 G HA2 0.410 4.413 3.960 0.071 0.000 0.248 72 G HA3 0.410 4.405 3.960 0.058 0.000 0.248 72 G C -2.322 172.603 174.900 0.042 0.000 1.320 72 G CA -1.674 43.461 45.100 0.058 0.000 0.982 72 G HN -0.074 8.244 8.290 0.047 0.000 0.575 73 P HA 0.216 4.652 4.420 0.026 0.000 0.272 73 P C -0.396 176.917 177.300 0.021 0.000 1.230 73 P CA -0.738 62.378 63.100 0.026 0.000 0.788 73 P CB 0.878 32.591 31.700 0.021 0.000 0.949 74 S N -0.330 115.381 115.700 0.017 0.000 2.336 74 S HA -0.135 4.344 4.470 0.016 0.000 0.214 74 S C 0.543 175.150 174.600 0.012 0.000 1.032 74 S CA 1.986 60.194 58.200 0.014 0.000 1.001 74 S CB 0.143 63.350 63.200 0.012 0.000 0.953 74 S HN 0.177 8.497 8.310 0.017 0.000 0.430 75 S N 0.648 116.354 115.700 0.010 0.000 2.528 75 S HA 0.117 4.592 4.470 0.008 0.000 0.303 75 S C -0.736 173.869 174.600 0.007 0.000 1.123 75 S CA -0.238 57.967 58.200 0.008 0.000 1.138 75 S CB -0.490 62.713 63.200 0.006 0.000 0.984 75 S HN -0.286 8.030 8.310 0.010 0.000 0.474 76 G N 0.000 108.805 108.800 0.008 0.000 5.446 76 G HA2 0.000 nan 3.960 nan 0.000 0.244 76 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 76 G CA 0.000 45.104 45.100 0.006 0.000 0.502 76 G HN 0.000 8.295 8.290 0.009 0.000 0.925