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 2joj_1_A DATA FIRST_RESID 25 DATA SEQUENCE LSEEQKQEIK EAFDLFDTNK TGSIDYHELK VAMRALGFDV KKPEILELMN DATA SEQUENCE EYDREGNGYI GFDDFLDIMT EKIKNRD 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 25 L HA 0.000 4.337 4.340 -0.005 0.000 0.000 25 L C 0.000 176.879 176.870 0.014 0.000 0.000 25 L CA 0.000 54.841 54.840 0.001 0.000 0.000 25 L CB 0.000 42.059 42.059 -0.000 0.000 0.000 26 S N 0.443 116.153 115.700 0.016 0.000 2.632 26 S HA 0.184 4.666 4.470 0.020 0.000 0.271 26 S C 0.581 175.202 174.600 0.035 0.000 1.260 26 S CA -1.026 57.187 58.200 0.022 0.000 1.010 26 S CB 1.346 64.556 63.200 0.016 0.000 0.965 26 S HN 0.348 9.065 8.310 0.011 -0.401 0.534 27 E N 3.317 123.538 120.200 0.035 0.000 2.152 27 E HA -0.273 4.114 4.350 0.061 0.000 0.192 27 E C 1.926 178.554 176.600 0.046 0.000 0.983 27 E CA 3.218 59.645 56.400 0.045 0.000 0.818 27 E CB -0.206 29.514 29.700 0.034 0.000 0.758 27 E HN 0.590 8.966 8.360 0.028 0.000 0.467 28 E N -0.438 119.783 120.200 0.034 0.000 2.110 28 E HA -0.303 4.067 4.350 0.032 0.000 0.193 28 E C 2.173 178.798 176.600 0.042 0.000 0.988 28 E CA 3.001 59.420 56.400 0.033 0.000 0.804 28 E CB -1.142 28.572 29.700 0.023 0.000 0.745 28 E HN 0.446 8.809 8.360 0.028 0.014 0.458 29 Q N -1.005 118.819 119.800 0.041 0.000 2.046 29 Q HA -0.223 4.329 4.340 0.036 -0.190 0.200 29 Q C 2.682 178.724 176.000 0.070 0.000 0.975 29 Q CA 2.566 58.394 55.803 0.042 0.000 0.836 29 Q CB -0.005 28.748 28.738 0.025 0.000 0.896 29 Q HN 0.069 8.257 8.270 0.035 0.103 0.428 30 K N -0.734 119.722 120.400 0.094 0.000 2.097 30 K HA -0.358 4.064 4.320 0.169 0.000 0.205 30 K C 2.313 179.038 176.600 0.209 0.000 1.050 30 K CA 2.967 59.359 56.287 0.176 0.000 0.938 30 K CB -0.427 32.198 32.500 0.209 0.000 0.718 30 K HN -0.413 7.810 8.250 0.077 0.074 0.442 31 Q N -1.308 118.568 119.800 0.127 0.000 2.112 31 Q HA -0.391 4.004 4.340 0.092 0.000 0.206 31 Q C 2.531 178.597 176.000 0.111 0.000 0.987 31 Q CA 3.051 58.913 55.803 0.097 0.000 0.858 31 Q CB -0.756 28.015 28.738 0.056 0.000 0.905 31 Q HN 0.187 8.509 8.270 0.098 0.007 0.420 32 E N -0.372 119.890 120.200 0.103 0.000 2.058 32 E HA -0.304 4.094 4.350 0.080 0.000 0.194 32 E C 2.777 179.475 176.600 0.163 0.000 0.997 32 E CA 2.712 59.173 56.400 0.101 0.000 0.801 32 E CB -0.565 29.180 29.700 0.075 0.000 0.746 32 E HN -0.552 7.861 8.360 0.089 0.000 0.450 33 I N -0.934 119.767 120.570 0.218 0.000 2.233 33 I HA -0.306 4.064 4.170 0.333 0.000 0.243 33 I C 2.302 178.747 176.117 0.546 0.000 1.093 33 I CA 3.373 64.886 61.300 0.355 0.000 1.380 33 I CB 0.378 38.538 38.000 0.266 0.000 1.067 33 I HN -0.829 7.401 8.210 0.186 0.092 0.413 34 K N -0.134 120.539 120.400 0.455 0.000 2.228 34 K HA -0.294 4.342 4.320 0.526 0.000 0.202 34 K C 1.595 178.305 176.600 0.183 0.000 1.051 34 K CA 3.173 59.650 56.287 0.318 0.000 0.960 34 K CB -0.134 32.355 32.500 -0.019 0.000 0.743 34 K HN 0.505 8.784 8.250 0.369 0.193 0.458 35 E N 0.174 120.447 120.200 0.122 0.000 2.110 35 E HA -0.321 4.029 4.350 0.000 0.000 0.193 35 E C 1.877 178.453 176.600 -0.040 0.000 0.988 35 E CA 3.063 59.480 56.400 0.028 0.000 0.804 35 E CB -0.106 29.606 29.700 0.021 0.000 0.745 35 E HN 0.324 8.656 8.360 0.144 0.114 0.458 36 A N -1.213 121.622 122.820 0.025 0.000 1.929 36 A HA -0.203 3.818 4.320 -0.498 0.000 0.216 36 A C 1.753 179.220 177.584 -0.195 0.000 1.176 36 A CA 2.780 54.713 52.037 -0.172 0.000 0.628 36 A CB -0.785 18.341 19.000 0.210 0.000 0.816 36 A HN -0.670 7.568 8.150 0.147 0.000 0.444 37 F N -0.292 119.653 119.950 -0.009 0.000 2.102 37 F HA -0.376 4.078 4.527 -0.121 0.000 0.298 37 F C 1.501 177.234 175.800 -0.112 0.000 1.105 37 F CA 3.176 61.140 58.000 -0.060 0.000 1.239 37 F CB 0.283 39.329 39.000 0.076 0.000 0.991 37 F HN -0.294 8.151 8.300 0.417 0.106 0.474 38 D N -1.882 118.485 120.400 -0.056 0.000 2.178 38 D HA -0.330 4.209 4.640 -0.168 0.000 0.201 38 D C 1.377 177.553 176.300 -0.206 0.000 0.980 38 D CA 3.339 57.255 54.000 -0.140 0.000 0.842 38 D CB -0.152 40.603 40.800 -0.075 0.000 0.948 38 D HN 0.582 8.877 8.370 0.072 0.118 0.472 39 L N -1.836 119.212 121.223 -0.291 0.000 2.044 39 L HA -0.189 4.016 4.340 -0.226 0.000 0.205 39 L C 0.707 177.402 176.870 -0.292 0.000 1.075 39 L CA 2.021 56.645 54.840 -0.360 0.000 0.747 39 L CB 0.230 41.939 42.059 -0.584 0.000 0.903 39 L HN -0.773 7.147 8.230 -0.301 0.129 0.435 40 F N -6.196 113.675 119.950 -0.132 0.000 2.558 40 F HA -0.160 4.316 4.527 -0.085 0.000 0.298 40 F C 0.680 176.336 175.800 -0.240 0.000 1.119 40 F CA 0.154 58.062 58.000 -0.152 0.000 1.451 40 F CB 0.013 38.929 39.000 -0.141 0.000 1.091 40 F HN -0.277 7.593 8.300 -0.543 0.104 0.563 41 D N -0.233 120.025 120.400 -0.237 0.000 2.385 41 D HA -0.147 4.428 4.640 -0.286 -0.107 0.260 41 D C 0.919 177.140 176.300 -0.131 0.000 1.326 41 D CA 0.727 54.555 54.000 -0.287 0.000 1.023 41 D CB -0.238 40.300 40.800 -0.436 0.000 1.083 41 D HN -0.295 7.851 8.370 -0.328 0.027 0.517 42 T N 3.993 118.507 114.554 -0.066 0.000 2.990 42 T HA 0.057 4.384 4.350 -0.039 0.000 0.249 42 T C 1.117 175.788 174.700 -0.048 0.000 1.039 42 T CA 0.665 62.745 62.100 -0.033 0.000 1.036 42 T CB 0.849 69.730 68.868 0.021 0.000 0.994 42 T HN 0.710 9.327 8.240 -0.056 -0.410 0.489 43 N N 1.820 120.488 118.700 -0.053 0.000 2.381 43 N HA -0.139 4.560 4.740 -0.067 0.000 0.182 43 N C -0.269 175.219 175.510 -0.037 0.000 1.025 43 N CA 1.215 54.241 53.050 -0.039 0.000 0.888 43 N CB 0.723 39.236 38.487 0.045 0.000 0.965 43 N HN 0.173 8.987 8.380 -0.051 -0.465 0.438 44 K N -3.274 117.094 120.400 -0.054 0.000 5.422 44 K HA -0.350 4.180 4.320 -0.071 -0.253 0.441 44 K C -1.289 175.283 176.600 -0.047 0.000 1.132 44 K CA 0.814 57.067 56.287 -0.056 0.000 1.304 44 K CB -1.773 30.699 32.500 -0.047 0.000 1.710 44 K HN 0.052 8.228 8.250 -0.070 0.032 0.405 45 T N 2.809 117.337 114.554 -0.044 0.000 3.526 45 T HA 0.061 4.394 4.350 -0.029 0.000 0.292 45 T C -0.152 174.561 174.700 0.021 0.000 0.872 45 T CA 0.514 62.598 62.100 -0.025 0.000 0.843 45 T CB 0.871 69.707 68.868 -0.053 0.000 1.227 45 T HN 0.494 9.187 8.240 -0.063 -0.490 0.776 46 G N 2.232 111.046 108.800 0.025 0.000 2.160 46 G HA2 -0.408 3.658 3.960 0.177 0.000 0.244 46 G HA3 -0.408 3.655 3.960 0.173 0.000 0.244 46 G C -1.417 173.721 174.900 0.397 0.000 1.022 46 G CA 0.966 46.178 45.100 0.186 0.000 0.741 46 G HN 0.055 8.688 8.290 -0.053 -0.375 0.508 47 S N -2.379 113.467 115.700 0.243 0.000 2.546 47 S HA 0.403 5.342 4.470 0.673 -0.065 0.272 47 S C -1.613 173.159 174.600 0.287 0.000 1.140 47 S CA -0.622 57.808 58.200 0.385 0.000 0.920 47 S CB 3.454 66.799 63.200 0.242 0.000 1.083 47 S HN -0.869 7.589 8.310 0.065 -0.109 0.476 48 I N 4.225 125.006 120.570 0.352 0.000 2.437 48 I HA 0.270 4.628 4.170 0.032 -0.168 0.298 48 I C -2.028 174.174 176.117 0.142 0.000 0.984 48 I CA -1.663 59.732 61.300 0.159 0.000 1.214 48 I CB 3.285 41.354 38.000 0.114 0.000 1.365 48 I HN 0.061 8.575 8.210 0.507 0.000 0.469 49 D N 7.120 127.450 120.400 -0.117 0.000 2.326 49 D HA 0.542 5.001 4.640 -0.523 -0.133 0.251 49 D C 1.353 177.518 176.300 -0.224 0.000 1.023 49 D CA -2.620 51.085 54.000 -0.493 0.000 0.966 49 D CB 3.540 43.709 40.800 -1.052 0.000 1.156 49 D HN 0.389 9.094 8.370 -0.086 -0.386 0.494 50 Y N 0.742 120.939 120.300 -0.170 0.000 2.403 50 Y HA -0.359 4.163 4.550 -0.046 0.000 0.291 50 Y C 1.001 176.876 175.900 -0.041 0.000 1.143 50 Y CA 1.715 59.766 58.100 -0.082 0.000 1.257 50 Y CB -0.704 37.697 38.460 -0.097 0.000 0.984 50 Y HN 0.081 8.240 8.280 -0.203 0.000 0.550 51 H N 0.073 118.765 119.070 -0.629 0.000 2.352 51 H HA -0.356 4.035 4.556 -0.276 0.000 0.299 51 H C 1.438 176.654 175.328 -0.187 0.000 1.097 51 H CA 3.474 59.287 56.048 -0.392 0.000 1.311 51 H CB 0.303 29.786 29.762 -0.465 0.000 1.377 51 H HN 0.313 8.497 8.280 -0.884 -0.434 0.504 52 E N -2.717 117.493 120.200 0.017 0.000 2.340 52 E HA -0.085 4.287 4.350 0.037 0.000 0.194 52 E C 1.513 178.066 176.600 -0.078 0.000 0.996 52 E CA 1.021 57.429 56.400 0.013 0.000 0.869 52 E CB 0.516 30.233 29.700 0.028 0.000 0.835 52 E HN -0.461 7.733 8.360 -0.047 0.138 0.493 53 L N 0.492 121.697 121.223 -0.029 0.000 2.187 53 L HA -0.329 4.014 4.340 0.006 0.000 0.213 53 L C 0.721 177.565 176.870 -0.043 0.000 1.100 53 L CA 3.081 57.928 54.840 0.012 0.000 0.765 53 L CB -0.317 41.818 42.059 0.127 0.000 0.904 53 L HN 0.123 8.252 8.230 -0.010 0.096 0.437 54 K N -2.135 118.229 120.400 -0.060 0.000 2.032 54 K HA -0.414 3.900 4.320 -0.009 0.000 0.209 54 K C 2.261 178.794 176.600 -0.112 0.000 1.048 54 K CA 3.707 59.958 56.287 -0.059 0.000 0.927 54 K CB -0.322 32.133 32.500 -0.076 0.000 0.712 54 K HN -0.346 7.823 8.250 -0.062 0.043 0.441 55 V N -4.987 114.806 119.914 -0.202 0.000 2.951 55 V HA -0.088 3.949 4.120 -0.139 0.000 0.255 55 V C 1.081 176.794 176.094 -0.636 0.000 1.088 55 V CA 2.088 64.232 62.300 -0.260 0.000 1.109 55 V CB -0.760 30.982 31.823 -0.135 0.000 0.724 55 V HN -0.828 7.244 8.190 -0.197 0.000 0.471 56 A N 1.770 124.058 122.820 -0.887 0.000 1.854 56 A HA -0.326 2.494 4.320 -2.500 0.000 0.214 56 A C 1.454 178.904 177.584 -0.223 0.000 1.192 56 A CA 3.324 54.708 52.037 -1.088 0.000 0.611 56 A CB -0.347 18.343 19.000 -0.517 0.000 0.832 56 A HN -0.671 7.002 8.150 -0.585 0.127 0.442 57 M N -3.037 116.565 119.600 0.002 0.000 2.279 57 M HA -0.296 4.394 4.480 0.351 0.000 0.264 57 M C 1.925 178.281 176.300 0.093 0.000 1.062 57 M CA 2.496 57.935 55.300 0.233 0.000 1.099 57 M CB -1.042 31.772 32.600 0.356 0.000 1.394 57 M HN 0.602 8.755 8.290 -0.032 0.118 0.426 58 R N 1.292 121.790 120.500 -0.004 0.000 2.070 58 R HA -0.364 3.978 4.340 0.004 0.000 0.233 58 R C 1.918 178.202 176.300 -0.026 0.000 1.137 58 R CA 3.394 59.484 56.100 -0.017 0.000 0.945 58 R CB -0.046 30.239 30.300 -0.025 0.000 0.845 58 R HN -0.561 7.652 8.270 -0.056 0.023 0.430 59 A N -1.493 121.332 122.820 0.008 0.000 1.933 59 A HA -0.202 4.176 4.320 0.096 0.000 0.218 59 A C 2.430 180.037 177.584 0.038 0.000 1.175 59 A CA 2.503 54.606 52.037 0.111 0.000 0.628 59 A CB -0.531 18.703 19.000 0.390 0.000 0.814 59 A HN -0.454 7.662 8.150 -0.057 0.000 0.444 60 L N -3.853 117.356 121.223 -0.023 0.000 1.994 60 L HA -0.315 3.966 4.340 -0.099 0.000 0.208 60 L C 0.639 177.256 176.870 -0.422 0.000 1.071 60 L CA 1.678 56.398 54.840 -0.201 0.000 0.745 60 L CB 0.586 42.492 42.059 -0.254 0.000 0.892 60 L HN -0.233 8.008 8.230 0.018 0.000 0.431 61 G N -3.848 104.645 108.800 -0.511 0.000 2.905 61 G HA2 -0.225 3.690 3.960 -0.219 0.000 0.210 61 G HA3 -0.225 3.533 3.960 -0.336 0.000 0.210 61 G C -0.842 173.688 174.900 -0.615 0.000 0.991 61 G CA -0.423 44.423 45.100 -0.423 0.000 1.210 61 G HN -0.347 7.578 8.290 -0.409 0.119 0.602 62 F N 1.551 121.508 119.950 0.011 0.000 2.740 62 F HA 0.267 4.798 4.527 0.006 0.000 0.357 62 F C -0.684 175.120 175.800 0.006 0.000 1.141 62 F CA -1.732 56.272 58.000 0.008 0.000 1.044 62 F CB 2.854 41.861 39.000 0.011 0.000 1.430 62 F HN -0.470 7.765 8.300 -0.108 0.000 0.518 63 D N 0.098 120.639 120.400 0.235 0.000 2.336 63 D HA 0.180 4.882 4.640 0.104 0.000 0.248 63 D C -0.881 175.471 176.300 0.086 0.000 1.326 63 D CA 0.089 54.160 54.000 0.119 0.000 0.973 63 D CB 0.061 40.907 40.800 0.078 0.000 1.255 63 D HN 0.111 8.651 8.370 0.283 0.000 0.558 64 V N -2.239 117.716 119.914 0.070 0.000 3.408 64 V HA 0.188 4.321 4.120 0.023 0.000 0.263 64 V C -0.634 175.470 176.094 0.017 0.000 1.503 64 V CA 0.060 62.380 62.300 0.032 0.000 1.046 64 V CB 2.044 33.877 31.823 0.016 0.000 0.851 64 V HN 0.047 8.285 8.190 0.079 0.000 0.435 65 K N -1.665 118.749 120.400 0.023 0.000 1.158 65 K HA -0.422 3.906 4.320 0.013 0.000 0.761 65 K C -0.384 176.218 176.600 0.003 0.000 1.935 65 K CA 1.211 57.504 56.287 0.011 0.000 1.254 65 K CB -0.147 32.356 32.500 0.005 0.000 2.305 65 K HN -0.490 7.782 8.250 0.036 0.000 0.429 66 K N -1.290 119.108 120.400 -0.003 0.000 2.002 66 K HA -0.180 4.138 4.320 -0.004 0.000 0.209 66 K C -0.105 176.481 176.600 -0.024 0.000 1.048 66 K CA 4.729 61.011 56.287 -0.009 0.000 0.930 66 K CB -1.347 31.148 32.500 -0.009 0.000 0.714 66 K HN 0.157 8.405 8.250 -0.003 0.000 0.438 67 P HA -0.209 4.183 4.420 -0.047 0.000 0.215 67 P C 1.926 179.198 177.300 -0.047 0.000 1.157 67 P CA 2.805 65.883 63.100 -0.038 0.000 0.868 67 P CB -0.374 31.309 31.700 -0.029 0.000 0.788 68 E N -4.892 115.287 120.200 -0.035 0.000 2.478 68 E HA -0.051 4.268 4.350 -0.050 0.000 0.194 68 E C 1.772 178.345 176.600 -0.045 0.000 1.045 68 E CA 0.829 57.204 56.400 -0.041 0.000 0.868 68 E CB -0.527 29.156 29.700 -0.030 0.000 0.885 68 E HN -0.405 7.940 8.360 -0.024 0.000 0.505 69 I N 0.482 121.032 120.570 -0.033 0.000 2.480 69 I HA -0.173 3.991 4.170 -0.010 0.000 0.251 69 I C 1.075 177.170 176.117 -0.037 0.000 1.124 69 I CA 2.815 64.105 61.300 -0.015 0.000 1.444 69 I CB 0.519 38.527 38.000 0.013 0.000 1.098 69 I HN -0.574 7.438 8.210 -0.030 0.180 0.428 70 L N -3.291 117.880 121.223 -0.087 0.000 2.209 70 L HA -0.081 4.175 4.340 -0.139 0.000 0.207 70 L C 1.621 178.365 176.870 -0.211 0.000 1.094 70 L CA 2.844 57.567 54.840 -0.194 0.000 0.790 70 L CB -2.065 39.771 42.059 -0.372 0.000 0.932 70 L HN -0.741 7.440 8.230 -0.081 0.000 0.447 71 E N -0.368 119.738 120.200 -0.156 0.000 2.208 71 E HA -0.293 3.958 4.350 -0.164 0.000 0.193 71 E C 1.660 178.181 176.600 -0.131 0.000 0.988 71 E CA 1.669 57.985 56.400 -0.140 0.000 0.828 71 E CB -0.636 29.004 29.700 -0.101 0.000 0.763 71 E HN -0.514 7.769 8.360 -0.128 0.000 0.478 72 L N -0.411 120.748 121.223 -0.106 0.000 1.970 72 L HA -0.302 4.006 4.340 -0.054 0.000 0.212 72 L C 1.565 178.346 176.870 -0.147 0.000 1.071 72 L CA 3.214 58.012 54.840 -0.070 0.000 0.751 72 L CB -0.105 41.930 42.059 -0.040 0.000 0.889 72 L HN -0.482 7.482 8.230 -0.094 0.210 0.432 73 M N -4.165 115.267 119.600 -0.280 0.000 2.319 73 M HA -0.293 3.076 4.480 -1.853 0.000 0.265 73 M C 1.749 177.593 176.300 -0.760 0.000 1.068 73 M CA 2.155 56.963 55.300 -0.820 0.000 1.118 73 M CB -0.793 31.589 32.600 -0.363 0.000 1.395 73 M HN -0.650 7.543 8.290 -0.163 0.000 0.435 74 N N -0.153 118.319 118.700 -0.379 0.000 2.142 74 N HA -0.287 4.306 4.740 -0.246 0.000 0.186 74 N C 2.116 177.502 175.510 -0.207 0.000 1.023 74 N CA 2.850 55.744 53.050 -0.261 0.000 0.852 74 N CB 0.238 38.605 38.487 -0.201 0.000 0.998 74 N HN -0.362 7.713 8.380 -0.297 0.127 0.424 75 E N -0.613 119.486 120.200 -0.170 0.000 2.065 75 E HA -0.331 3.987 4.350 -0.053 0.000 0.201 75 E C 1.501 178.092 176.600 -0.014 0.000 1.016 75 E CA 2.809 59.169 56.400 -0.068 0.000 0.818 75 E CB 0.215 29.906 29.700 -0.015 0.000 0.749 75 E HN 0.065 8.266 8.360 -0.172 0.056 0.453 76 Y N -6.750 113.542 120.300 -0.014 0.000 2.466 76 Y HA 0.140 4.687 4.550 -0.006 0.000 0.272 76 Y C -0.222 175.692 175.900 0.022 0.000 1.169 76 Y CA -2.566 55.533 58.100 -0.001 0.000 1.285 76 Y CB -0.064 38.391 38.460 -0.008 0.000 1.078 76 Y HN -0.785 7.331 8.280 -0.274 0.000 0.523 77 D N 1.685 121.972 120.400 -0.189 0.000 2.478 77 D HA -0.174 4.405 4.640 -0.102 0.000 0.234 77 D C 0.544 176.867 176.300 0.040 0.000 1.154 77 D CA 0.828 54.767 54.000 -0.101 0.000 0.874 77 D CB 1.191 41.909 40.800 -0.136 0.000 1.198 77 D HN -0.660 7.326 8.370 -0.302 0.203 0.455 78 R N 3.350 123.899 120.500 0.081 0.000 2.650 78 R HA 0.003 4.397 4.340 0.089 0.000 0.232 78 R C 0.981 177.320 176.300 0.065 0.000 1.247 78 R CA -0.619 55.535 56.100 0.090 0.000 1.061 78 R CB 0.192 30.562 30.300 0.116 0.000 1.279 78 R HN 0.254 8.579 8.270 0.091 0.000 0.549 79 E N 0.071 120.309 120.200 0.063 0.000 2.261 79 E HA -0.024 4.352 4.350 0.043 0.000 0.308 79 E C -1.330 175.307 176.600 0.061 0.000 1.400 79 E CA 0.110 56.540 56.400 0.051 0.000 1.542 79 E CB -2.460 27.266 29.700 0.042 0.000 1.369 79 E HN 0.327 8.727 8.360 0.067 0.000 0.493 80 G N 0.418 109.264 108.800 0.076 0.000 2.792 80 G HA2 -0.063 3.946 3.960 0.082 0.000 0.201 80 G HA3 -0.063 3.972 3.960 0.125 0.000 0.201 80 G C -1.180 173.792 174.900 0.119 0.000 1.570 80 G CA 0.018 45.179 45.100 0.101 0.000 0.671 80 G HN -0.439 7.826 8.290 0.070 0.067 1.060 81 N N 0.370 119.133 118.700 0.105 0.000 3.996 81 N HA -0.387 4.702 4.740 0.039 -0.326 0.296 81 N C 0.277 175.880 175.510 0.155 0.000 2.150 81 N CA 0.847 53.948 53.050 0.084 0.000 2.698 81 N CB -0.278 38.240 38.487 0.052 0.000 0.443 81 N HN -0.351 8.316 8.380 0.094 -0.231 0.615 82 G N 2.738 111.623 108.800 0.142 0.000 2.659 82 G HA2 -0.396 3.898 3.960 0.556 0.000 0.212 82 G HA3 -0.396 3.689 3.960 0.207 0.000 0.212 82 G C -1.377 173.529 174.900 0.009 0.000 1.226 82 G CA 0.050 45.288 45.100 0.231 0.000 0.739 82 G HN 0.357 8.688 8.290 0.068 0.000 0.528 83 Y N 2.268 122.645 120.300 0.128 0.000 2.519 83 Y HA 0.800 5.654 4.550 0.118 -0.233 0.324 83 Y C -0.770 175.215 175.900 0.141 0.000 1.214 83 Y CA -0.277 57.892 58.100 0.115 0.000 1.260 83 Y CB 2.895 41.405 38.460 0.084 0.000 1.311 83 Y HN -1.096 7.315 8.280 0.348 0.077 0.505 84 I N -8.076 112.722 120.570 0.380 0.000 3.181 84 I HA 0.354 4.691 4.170 0.278 0.000 0.311 84 I C -2.101 174.225 176.117 0.349 0.000 1.287 84 I CA -1.535 59.966 61.300 0.334 0.000 0.958 84 I CB 4.014 42.249 38.000 0.391 0.000 1.294 84 I HN -0.063 8.412 8.210 0.442 0.000 0.467 85 G N -2.135 106.836 108.800 0.284 0.000 2.491 85 G HA2 0.516 4.662 3.960 0.311 0.000 0.327 85 G HA3 0.516 4.593 3.960 0.196 0.000 0.327 85 G C -0.557 174.470 174.900 0.212 0.000 1.189 85 G CA -1.853 43.401 45.100 0.258 0.000 0.956 85 G HN -0.431 8.224 8.290 0.252 -0.214 0.491 86 F N 0.803 120.695 119.950 -0.096 0.000 2.161 86 F HA -0.438 3.598 4.527 -0.818 0.000 0.300 86 F C 0.439 176.167 175.800 -0.120 0.000 1.089 86 F CA 3.268 61.018 58.000 -0.417 0.000 1.282 86 F CB 0.213 38.900 39.000 -0.523 0.000 1.010 86 F HN 0.607 9.052 8.300 0.242 0.000 0.485 87 D N -2.400 117.932 120.400 -0.113 0.000 2.144 87 D HA -0.358 4.092 4.640 -0.318 0.000 0.199 87 D C 1.581 177.792 176.300 -0.149 0.000 0.984 87 D CA 3.381 57.277 54.000 -0.173 0.000 0.834 87 D CB -0.331 40.446 40.800 -0.038 0.000 0.955 87 D HN 0.082 8.477 8.370 0.059 0.011 0.465 88 D N -0.998 119.390 120.400 -0.021 0.000 2.224 88 D HA -0.197 4.421 4.640 -0.037 0.000 0.205 88 D C 1.389 177.664 176.300 -0.042 0.000 0.965 88 D CA 2.566 56.578 54.000 0.020 0.000 0.852 88 D CB 0.180 41.097 40.800 0.195 0.000 0.947 88 D HN -0.555 7.713 8.370 0.042 0.127 0.494 89 F N 0.976 120.837 119.950 -0.149 0.000 2.416 89 F HA -0.107 4.375 4.527 -0.074 0.000 0.296 89 F C 0.326 175.974 175.800 -0.252 0.000 1.099 89 F CA 2.153 60.079 58.000 -0.124 0.000 1.427 89 F CB 0.668 39.683 39.000 0.026 0.000 1.079 89 F HN -0.562 7.667 8.300 0.105 0.134 0.536 90 L N -0.107 120.828 121.223 -0.480 0.000 2.056 90 L HA -0.422 3.540 4.340 -0.631 0.000 0.207 90 L C 1.869 178.491 176.870 -0.413 0.000 1.078 90 L CA 3.219 57.720 54.840 -0.565 0.000 0.749 90 L CB -0.365 41.328 42.059 -0.609 0.000 0.901 90 L HN -0.010 7.845 8.230 -0.395 0.137 0.433 91 D N -2.089 118.109 120.400 -0.336 0.000 2.392 91 D HA -0.106 4.405 4.640 -0.216 0.000 0.228 91 D C 1.280 177.408 176.300 -0.287 0.000 1.003 91 D CA 2.178 56.020 54.000 -0.262 0.000 0.917 91 D CB -0.175 40.495 40.800 -0.216 0.000 0.890 91 D HN -0.438 7.740 8.370 -0.320 0.000 0.532 92 I N -0.749 119.592 120.570 -0.383 0.000 2.729 92 I HA -0.152 3.855 4.170 -0.272 0.000 0.256 92 I C 1.384 177.349 176.117 -0.253 0.000 1.115 92 I CA 1.796 62.891 61.300 -0.341 0.000 1.446 92 I CB 0.170 37.905 38.000 -0.442 0.000 1.176 92 I HN -0.657 7.055 8.210 -0.463 0.220 0.446 93 M N -1.599 117.751 119.600 -0.418 0.000 2.374 93 M HA -0.273 4.097 4.480 -0.184 0.000 0.264 93 M C 1.939 178.134 176.300 -0.174 0.000 1.067 93 M CA 3.839 58.967 55.300 -0.286 0.000 1.103 93 M CB 0.337 32.721 32.600 -0.360 0.000 1.402 93 M HN -0.427 7.471 8.290 -0.654 0.000 0.444 94 T N -4.306 110.132 114.554 -0.193 0.000 3.060 94 T HA -0.085 4.207 4.350 -0.098 0.000 0.249 94 T C 1.270 175.910 174.700 -0.100 0.000 1.079 94 T CA 2.201 64.224 62.100 -0.128 0.000 1.013 94 T CB -0.103 68.685 68.868 -0.132 0.000 0.975 94 T HN 0.214 8.245 8.240 -0.264 0.051 0.518 95 E N 4.108 124.243 120.200 -0.109 0.000 2.006 95 E HA -0.378 3.910 4.350 -0.088 0.010 0.192 95 E C 1.513 178.099 176.600 -0.024 0.000 0.993 95 E CA 4.140 60.493 56.400 -0.078 0.000 0.808 95 E CB -0.067 29.575 29.700 -0.097 0.000 0.764 95 E HN 0.089 8.168 8.360 -0.144 0.194 0.449 96 K N -3.397 117.018 120.400 0.025 0.000 2.442 96 K HA -0.174 4.187 4.320 0.068 0.000 0.198 96 K C 1.880 178.490 176.600 0.015 0.000 1.042 96 K CA 2.629 58.953 56.287 0.061 0.000 0.958 96 K CB -0.837 31.746 32.500 0.138 0.000 0.766 96 K HN -0.670 7.601 8.250 0.034 0.000 0.474 97 I N -4.977 115.586 120.570 -0.011 0.000 2.810 97 I HA 0.053 4.217 4.170 -0.010 0.000 0.262 97 I C 1.645 177.750 176.117 -0.019 0.000 1.131 97 I CA 1.066 62.356 61.300 -0.017 0.000 1.453 97 I CB -0.101 37.884 38.000 -0.025 0.000 1.161 97 I HN -0.800 7.346 8.210 -0.022 0.051 0.444 98 K N 1.906 122.289 120.400 -0.028 0.000 2.148 98 K HA -0.267 4.038 4.320 -0.025 0.000 0.204 98 K C 0.871 177.458 176.600 -0.022 0.000 1.050 98 K CA 2.433 58.703 56.287 -0.029 0.000 0.942 98 K CB 0.075 32.550 32.500 -0.041 0.000 0.724 98 K HN -0.140 8.088 8.250 -0.036 0.000 0.446 99 N N 0.385 119.073 118.700 -0.020 0.000 2.990 99 N HA 0.159 4.892 4.740 -0.012 0.000 0.288 99 N C -1.005 174.504 175.510 -0.001 0.000 1.624 99 N CA -0.935 52.108 53.050 -0.012 0.000 0.961 99 N CB 0.729 39.206 38.487 -0.016 0.000 1.259 99 N HN -0.206 8.161 8.380 -0.022 0.000 0.489 100 R N -1.576 118.924 120.500 -0.001 0.000 2.346 100 R HA 0.094 4.667 4.340 0.014 -0.225 0.225 100 R C -0.933 175.372 176.300 0.008 0.000 0.987 100 R CA 0.515 56.619 56.100 0.006 0.000 1.106 100 R CB -0.327 29.973 30.300 -0.000 0.000 1.090 100 R HN -0.682 7.585 8.270 -0.006 0.000 0.502 101 D N 0.000 120.404 120.400 0.006 0.000 0.000 101 D HA 0.000 4.644 4.640 0.007 0.000 0.000 101 D CA 0.000 54.004 54.000 0.006 0.000 0.000 101 D CB 0.000 40.801 40.800 0.001 0.000 0.000 101 D HN 0.000 8.248 8.370 0.004 0.124 0.000