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 3lnj_1_A DATA FIRST_RESID 26 DATA SEQUENCE TLVRPKPLLL KLLKSVGAQK DTYTMKEVLF YLGQYIMTKR LYDEKQQHIV DATA SEQUENCE YCSNDLLGDL FGVPSFSVKE HRKIYTMIYR NLV 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 26 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 26 T C 0.000 174.719 174.700 0.031 0.000 1.109 26 T CA 0.000 62.109 62.100 0.015 0.000 1.349 26 T CB 0.000 68.874 68.868 0.011 0.000 0.612 27 L N 2.760 124.001 121.223 0.030 0.000 2.333 27 L HA 0.933 5.273 4.340 -0.001 0.000 0.269 27 L C 0.168 177.074 176.870 0.060 0.000 1.010 27 L CA -1.327 53.544 54.840 0.052 0.000 0.818 27 L CB 1.925 44.002 42.059 0.029 0.000 1.306 27 L HN 0.582 8.812 8.230 -0.000 0.000 0.430 28 V N -0.202 119.775 119.914 0.105 0.000 2.919 28 V HA 0.640 4.760 4.120 -0.001 0.000 0.316 28 V C -0.551 175.631 176.094 0.147 0.000 1.077 28 V CA -0.896 61.468 62.300 0.108 0.000 0.977 28 V CB 1.845 33.743 31.823 0.126 0.000 1.039 28 V HN 0.817 9.007 8.190 -0.000 0.000 0.441 29 R N 2.821 123.390 120.500 0.115 0.000 2.310 29 R HA 0.512 4.851 4.340 -0.001 0.000 0.316 29 R C -2.839 173.532 176.300 0.119 0.000 1.004 29 R CA -1.994 54.178 56.100 0.121 0.000 0.900 29 R CB 1.762 32.103 30.300 0.067 0.000 1.152 29 R HN 0.602 8.872 8.270 -0.000 0.000 0.513 30 P HA -0.009 4.411 4.420 -0.000 0.000 0.268 30 P C -0.706 176.637 177.300 0.072 0.000 1.204 30 P CA 0.058 63.217 63.100 0.099 0.000 0.768 30 P CB 0.659 32.403 31.700 0.074 0.000 0.842 31 K N 4.735 125.167 120.400 0.054 0.000 2.234 31 K HA 0.024 4.343 4.320 -0.001 0.000 0.251 31 K C -1.464 175.155 176.600 0.032 0.000 1.011 31 K CA -0.938 55.373 56.287 0.041 0.000 0.889 31 K CB -0.641 31.881 32.500 0.037 0.000 1.011 31 K HN 0.297 8.547 8.250 -0.000 0.000 0.505 32 P HA -0.143 4.277 4.420 -0.000 0.000 0.218 32 P C 0.892 178.196 177.300 0.007 0.000 1.148 32 P CA 1.292 64.404 63.100 0.019 0.000 0.822 32 P CB 0.188 31.898 31.700 0.017 0.000 0.784 33 L N -1.938 119.286 121.223 0.002 0.000 2.179 33 L HA -0.067 4.272 4.340 -0.001 0.000 0.208 33 L C 2.210 179.053 176.870 -0.045 0.000 1.096 33 L CA 0.600 55.431 54.840 -0.016 0.000 0.779 33 L CB -0.608 41.444 42.059 -0.012 0.000 0.922 33 L HN 0.005 8.235 8.230 -0.000 0.000 0.443 34 L N -0.543 120.658 121.223 -0.037 0.000 2.109 34 L HA -0.142 4.197 4.340 -0.001 0.000 0.207 34 L C 2.212 179.030 176.870 -0.085 0.000 1.086 34 L CA 1.325 56.121 54.840 -0.074 0.000 0.760 34 L CB -0.327 41.717 42.059 -0.024 0.000 0.910 34 L HN 0.069 8.299 8.230 -0.000 0.000 0.437 35 L N 0.411 121.614 121.223 -0.034 0.000 1.971 35 L HA -0.275 4.065 4.340 -0.001 0.000 0.215 35 L C 2.669 179.516 176.870 -0.038 0.000 1.072 35 L CA 2.474 57.305 54.840 -0.015 0.000 0.758 35 L CB -0.958 41.127 42.059 0.043 0.000 0.889 35 L HN 0.476 8.706 8.230 -0.000 0.000 0.433 36 K N -0.585 119.798 120.400 -0.028 0.000 2.044 36 K HA -0.268 4.051 4.320 -0.001 0.000 0.210 36 K C 2.303 178.871 176.600 -0.052 0.000 1.049 36 K CA 2.347 58.617 56.287 -0.028 0.000 0.927 36 K CB -0.571 31.920 32.500 -0.015 0.000 0.713 36 K HN 0.442 8.692 8.250 -0.000 0.000 0.443 37 L N 1.278 122.439 121.223 -0.103 0.000 2.013 37 L HA -0.227 4.113 4.340 -0.001 0.000 0.212 37 L C 2.317 179.090 176.870 -0.163 0.000 1.073 37 L CA 1.382 56.110 54.840 -0.187 0.000 0.753 37 L CB -0.215 41.620 42.059 -0.374 0.000 0.890 37 L HN 0.281 8.511 8.230 -0.000 0.000 0.432 38 L N -0.436 120.676 121.223 -0.184 0.000 2.017 38 L HA -0.257 4.083 4.340 -0.001 0.000 0.208 38 L C 2.604 179.340 176.870 -0.224 0.000 1.073 38 L CA 1.606 56.309 54.840 -0.227 0.000 0.745 38 L CB -0.604 41.242 42.059 -0.353 0.000 0.894 38 L HN 0.207 8.437 8.230 -0.000 0.000 0.432 39 K N 0.023 120.341 120.400 -0.137 0.000 2.280 39 K HA -0.127 4.192 4.320 -0.001 0.000 0.202 39 K C 2.193 178.764 176.600 -0.049 0.000 1.047 39 K CA 1.499 57.730 56.287 -0.092 0.000 0.942 39 K CB -0.155 32.327 32.500 -0.030 0.000 0.739 39 K HN 0.392 8.642 8.250 -0.000 0.000 0.457 40 S N 0.156 115.852 115.700 -0.007 0.000 2.522 40 S HA -0.041 4.428 4.470 -0.001 0.000 0.227 40 S C 1.445 176.082 174.600 0.061 0.000 0.986 40 S CA 0.607 58.833 58.200 0.044 0.000 0.929 40 S CB -0.040 63.217 63.200 0.095 0.000 0.769 40 S HN 0.137 8.447 8.310 -0.000 0.000 0.529 41 V N -3.354 116.593 119.914 0.054 0.000 3.070 41 V HA 0.817 4.936 4.120 -0.001 0.000 0.345 41 V C 1.017 177.155 176.094 0.072 0.000 1.403 41 V CA -0.122 62.230 62.300 0.088 0.000 1.155 41 V CB -0.556 31.362 31.823 0.159 0.000 1.140 41 V HN 0.617 8.807 8.190 -0.000 0.000 0.505 42 G N -0.273 108.508 108.800 -0.032 0.000 2.192 42 G HA2 0.046 4.006 3.960 -0.001 0.000 0.193 42 G HA3 0.046 4.006 3.960 -0.001 0.000 0.193 42 G C 0.435 175.251 174.900 -0.140 0.000 0.999 42 G CA 0.047 45.147 45.100 0.000 0.000 0.659 42 G HN 1.598 9.888 8.290 -0.000 0.000 0.503 43 A N -0.300 122.196 122.820 -0.541 0.000 2.366 43 A HA 0.718 5.038 4.320 -0.001 0.000 0.249 43 A C 0.963 178.523 177.584 -0.039 0.000 1.084 43 A CA 1.200 52.967 52.037 -0.450 0.000 0.794 43 A CB 0.412 18.987 19.000 -0.707 0.000 1.034 43 A HN 0.522 8.672 8.150 -0.000 0.000 0.491 44 Q N -0.408 119.452 119.800 0.101 0.000 2.171 44 Q HA 0.108 4.448 4.340 -0.001 0.000 0.250 44 Q C -0.285 175.724 176.000 0.014 0.000 0.791 44 Q CA 0.189 56.021 55.803 0.049 0.000 0.950 44 Q CB 0.559 29.318 28.738 0.035 0.000 1.151 44 Q HN 0.787 9.057 8.270 -0.000 0.000 0.480 45 K N 0.007 120.374 120.400 -0.055 0.000 2.380 45 K HA 0.317 4.636 4.320 -0.001 0.000 0.243 45 K C -0.026 176.481 176.600 -0.155 0.000 1.071 45 K CA -0.638 55.535 56.287 -0.190 0.000 0.942 45 K CB 0.725 32.999 32.500 -0.376 0.000 1.324 45 K HN -0.275 7.975 8.250 -0.000 0.000 0.517 46 D N -0.056 120.244 120.400 -0.166 0.000 2.338 46 D HA -0.010 4.630 4.640 -0.001 0.000 0.208 46 D C -0.006 176.252 176.300 -0.070 0.000 0.997 46 D CA 0.858 54.835 54.000 -0.039 0.000 0.880 46 D CB 0.348 41.136 40.800 -0.021 0.000 0.980 46 D HN 0.683 9.053 8.370 -0.000 0.000 0.509 47 T N -1.852 112.514 114.554 -0.313 0.000 2.893 47 T HA 0.651 5.001 4.350 -0.001 0.000 0.291 47 T C -0.924 173.486 174.700 -0.484 0.000 1.028 47 T CA -0.762 61.222 62.100 -0.192 0.000 0.995 47 T CB 1.995 70.814 68.868 -0.082 0.000 1.051 47 T HN -0.142 8.098 8.240 -0.000 0.000 0.470 48 Y N -0.148 120.194 120.300 0.070 0.000 2.562 48 Y HA 0.572 5.122 4.550 -0.001 0.000 0.345 48 Y C 0.861 176.811 175.900 0.083 0.000 1.045 48 Y CA -1.135 57.023 58.100 0.096 0.000 1.028 48 Y CB 1.891 40.435 38.460 0.141 0.000 1.297 48 Y HN 1.012 9.292 8.280 -0.000 0.000 0.463 49 T N -1.382 113.311 114.554 0.230 0.000 2.828 49 T HA 0.127 4.477 4.350 -0.001 0.000 0.290 49 T C 1.107 175.924 174.700 0.194 0.000 1.019 49 T CA -0.686 61.511 62.100 0.160 0.000 1.031 49 T CB 0.671 69.609 68.868 0.117 0.000 1.001 49 T HN 0.660 8.900 8.240 -0.000 0.000 0.531 50 M N 0.284 119.978 119.600 0.158 0.000 2.175 50 M HA -0.011 4.468 4.480 -0.001 0.000 0.264 50 M C 2.296 178.694 176.300 0.163 0.000 1.063 50 M CA 1.564 56.971 55.300 0.178 0.000 1.119 50 M CB -1.142 31.575 32.600 0.195 0.000 1.377 50 M HN 0.882 9.172 8.290 -0.000 0.000 0.415 51 K N 0.576 121.056 120.400 0.134 0.000 2.074 51 K HA -0.226 4.094 4.320 -0.001 0.000 0.209 51 K C 1.652 178.319 176.600 0.112 0.000 1.048 51 K CA 1.945 58.295 56.287 0.105 0.000 0.926 51 K CB 0.028 32.570 32.500 0.070 0.000 0.713 51 K HN 0.363 8.613 8.250 -0.000 0.000 0.444 52 E N -0.281 120.008 120.200 0.147 0.000 2.072 52 E HA -0.157 4.193 4.350 -0.001 0.000 0.191 52 E C 1.986 178.694 176.600 0.180 0.000 0.985 52 E CA 1.334 57.840 56.400 0.177 0.000 0.801 52 E CB 0.058 29.991 29.700 0.387 0.000 0.750 52 E HN 0.084 8.444 8.360 -0.000 0.000 0.452 53 V N 1.478 121.493 119.914 0.168 0.000 2.287 53 V HA -0.280 3.839 4.120 -0.001 0.000 0.248 53 V C 2.260 178.403 176.094 0.082 0.000 1.053 53 V CA 1.616 63.972 62.300 0.092 0.000 1.027 53 V CB -0.465 31.408 31.823 0.084 0.000 0.646 53 V HN 0.277 8.467 8.190 -0.000 0.000 0.447 54 L N -1.215 120.054 121.223 0.076 0.000 2.083 54 L HA -0.187 4.153 4.340 -0.001 0.000 0.209 54 L C 2.390 179.263 176.870 0.005 0.000 1.083 54 L CA 1.798 56.656 54.840 0.029 0.000 0.752 54 L CB -0.752 41.313 42.059 0.011 0.000 0.899 54 L HN 0.365 8.595 8.230 -0.000 0.000 0.433 55 F N 0.170 120.044 119.950 -0.126 0.000 2.126 55 F HA -0.277 4.250 4.527 -0.000 0.000 0.299 55 F C 2.278 177.951 175.800 -0.212 0.000 1.096 55 F CA 1.577 59.441 58.000 -0.226 0.000 1.255 55 F CB -0.318 38.449 39.000 -0.389 0.000 0.997 55 F HN -0.059 8.241 8.300 -0.000 0.000 0.479 56 Y N -0.514 119.757 120.300 -0.047 0.000 2.395 56 Y HA -0.061 4.489 4.550 -0.001 0.000 0.293 56 Y C 2.081 177.909 175.900 -0.121 0.000 1.123 56 Y CA 0.886 58.915 58.100 -0.119 0.000 1.227 56 Y CB -0.935 37.511 38.460 -0.023 0.000 1.012 56 Y HN 0.187 8.467 8.280 -0.000 0.000 0.552 57 L N -0.012 121.227 121.223 0.027 0.000 2.027 57 L HA -0.010 4.329 4.340 -0.001 0.000 0.206 57 L C 2.365 179.248 176.870 0.021 0.000 1.074 57 L CA 2.308 57.159 54.840 0.018 0.000 0.745 57 L CB -1.269 40.808 42.059 0.030 0.000 0.898 57 L HN 0.163 8.393 8.230 -0.000 0.000 0.433 58 G N -1.315 107.437 108.800 -0.080 0.000 2.418 58 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.217 58 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.217 58 G C 1.423 176.233 174.900 -0.150 0.000 1.158 58 G CA 0.544 45.577 45.100 -0.112 0.000 0.771 58 G HN 0.461 8.751 8.290 -0.000 0.000 0.545 59 Q N -0.590 119.038 119.800 -0.286 0.000 2.124 59 Q HA -0.135 4.204 4.340 -0.001 0.000 0.202 59 Q C 2.136 178.123 176.000 -0.020 0.000 0.977 59 Q CA 1.194 56.878 55.803 -0.197 0.000 0.850 59 Q CB -0.403 28.210 28.738 -0.207 0.000 0.901 59 Q HN 0.719 8.989 8.270 -0.000 0.000 0.429 60 Y N 0.658 120.911 120.300 -0.078 0.000 2.184 60 Y HA -0.149 4.401 4.550 -0.001 0.000 0.290 60 Y C 2.111 177.990 175.900 -0.034 0.000 1.129 60 Y CA 1.224 59.295 58.100 -0.047 0.000 1.144 60 Y CB -0.187 38.240 38.460 -0.055 0.000 0.995 60 Y HN -0.024 8.256 8.280 -0.000 0.000 0.513 61 I N -0.324 120.337 120.570 0.151 0.000 2.286 61 I HA -0.357 3.813 4.170 -0.001 0.000 0.248 61 I C 2.499 178.655 176.117 0.065 0.000 1.115 61 I CA 1.343 62.696 61.300 0.088 0.000 1.392 61 I CB -0.355 37.721 38.000 0.127 0.000 1.065 61 I HN 0.335 8.545 8.210 -0.000 0.000 0.418 62 M N 0.194 119.825 119.600 0.052 0.000 2.065 62 M HA -0.210 4.270 4.480 -0.001 0.000 0.259 62 M C 2.647 178.963 176.300 0.026 0.000 1.071 62 M CA 2.644 58.000 55.300 0.093 0.000 1.109 62 M CB -0.858 31.747 32.600 0.009 0.000 1.313 62 M HN 0.423 8.713 8.290 -0.000 0.000 0.408 63 T N -1.645 112.870 114.554 -0.065 0.000 2.833 63 T HA -0.123 4.227 4.350 -0.001 0.000 0.269 63 T C 1.576 176.182 174.700 -0.157 0.000 1.054 63 T CA 1.068 63.113 62.100 -0.092 0.000 1.135 63 T CB -0.355 68.458 68.868 -0.093 0.000 0.869 63 T HN 0.366 8.606 8.240 -0.000 0.000 0.466 64 K N 0.346 120.591 120.400 -0.259 0.000 2.459 64 K HA 0.148 4.467 4.320 -0.001 0.000 0.193 64 K C 0.042 176.508 176.600 -0.223 0.000 1.030 64 K CA -0.236 55.877 56.287 -0.290 0.000 1.026 64 K CB 0.193 32.396 32.500 -0.494 0.000 0.809 64 K HN 0.060 8.310 8.250 -0.000 0.000 0.504 65 R N 0.301 120.678 120.500 -0.205 0.000 3.336 65 R HA -0.180 4.160 4.340 -0.001 0.000 0.260 65 R C 0.270 176.301 176.300 -0.449 0.000 1.032 65 R CA 0.452 56.309 56.100 -0.404 0.000 0.693 65 R CB -2.885 27.211 30.300 -0.341 0.000 1.134 65 R HN 0.297 8.567 8.270 -0.000 0.000 0.433 66 L N -0.003 121.050 121.223 -0.284 0.000 2.591 66 L HA 0.057 4.397 4.340 -0.001 0.000 0.228 66 L C 1.011 177.776 176.870 -0.175 0.000 1.133 66 L CA 0.013 54.752 54.840 -0.168 0.000 0.880 66 L CB -0.289 41.726 42.059 -0.074 0.000 1.033 66 L HN 0.238 8.468 8.230 -0.000 0.000 0.450 67 Y N -2.425 117.814 120.300 -0.101 0.000 2.374 67 Y HA 0.409 4.959 4.550 -0.001 0.000 0.322 67 Y C 0.273 176.129 175.900 -0.072 0.000 1.275 67 Y CA -2.010 55.982 58.100 -0.180 0.000 1.307 67 Y CB 0.134 38.488 38.460 -0.177 0.000 1.282 67 Y HN -0.144 8.136 8.280 -0.000 0.000 0.509 68 D N 1.746 122.160 120.400 0.024 0.000 2.383 68 D HA -0.019 4.620 4.640 -0.001 0.000 0.252 68 D C 0.689 177.102 176.300 0.187 0.000 1.166 68 D CA 0.101 54.195 54.000 0.157 0.000 0.879 68 D CB 0.997 41.853 40.800 0.093 0.000 1.164 68 D HN 0.716 9.086 8.370 -0.000 0.000 0.462 69 E N 3.433 123.707 120.200 0.123 0.000 2.070 69 E HA -0.204 4.146 4.350 -0.001 0.000 0.197 69 E C 1.464 178.129 176.600 0.109 0.000 1.004 69 E CA 1.334 57.820 56.400 0.143 0.000 0.805 69 E CB 0.095 29.832 29.700 0.062 0.000 0.744 69 E HN 0.603 8.963 8.360 -0.000 0.000 0.451 70 K N 0.054 120.498 120.400 0.072 0.000 2.365 70 K HA 0.025 4.345 4.320 -0.001 0.000 0.197 70 K C 0.593 177.217 176.600 0.040 0.000 1.042 70 K CA 0.403 56.720 56.287 0.050 0.000 0.987 70 K CB 0.278 32.802 32.500 0.039 0.000 0.779 70 K HN 0.067 8.317 8.250 -0.000 0.000 0.484 71 Q N 0.667 120.473 119.800 0.010 0.000 3.255 71 Q HA 0.160 4.499 4.340 -0.001 0.000 0.231 71 Q C -0.254 175.629 176.000 -0.196 0.000 0.935 71 Q CA -0.104 55.651 55.803 -0.079 0.000 0.714 71 Q CB 1.613 30.250 28.738 -0.167 0.000 1.345 71 Q HN 0.130 8.400 8.270 -0.000 0.000 0.463 72 Q N -0.165 119.611 119.800 -0.041 0.000 2.435 72 Q HA -0.117 4.223 4.340 -0.001 0.000 0.207 72 Q C 1.048 176.977 176.000 -0.119 0.000 0.956 72 Q CA 0.992 56.756 55.803 -0.065 0.000 0.917 72 Q CB 0.163 28.828 28.738 -0.122 0.000 0.997 72 Q HN 0.722 8.992 8.270 -0.000 0.000 0.497 73 H N -1.717 117.299 119.070 -0.090 0.000 2.548 73 H HA 0.191 4.747 4.556 -0.001 0.000 0.268 73 H C 0.451 175.692 175.328 -0.145 0.000 0.975 73 H CA -0.053 55.938 56.048 -0.095 0.000 1.195 73 H CB 0.019 29.749 29.762 -0.053 0.000 1.397 73 H HN 0.020 8.300 8.280 -0.000 0.000 0.572 74 I N 2.207 122.411 120.570 -0.610 0.000 2.371 74 I HA 0.153 4.322 4.170 -0.001 0.000 0.290 74 I C -0.569 175.144 176.117 -0.673 0.000 1.028 74 I CA -0.849 60.082 61.300 -0.615 0.000 1.345 74 I CB 1.693 39.284 38.000 -0.682 0.000 1.407 74 I HN 0.041 8.251 8.210 -0.000 0.000 0.501 75 V N 7.349 126.783 119.914 -0.799 0.000 2.398 75 V HA 0.250 4.369 4.120 -0.001 0.000 0.286 75 V C -0.758 174.863 176.094 -0.788 0.000 1.026 75 V CA -0.665 61.165 62.300 -0.783 0.000 0.868 75 V CB 1.019 32.172 31.823 -1.116 0.000 0.982 75 V HN 0.354 8.544 8.190 -0.000 0.000 0.443 76 Y N 3.607 123.784 120.300 -0.205 0.000 2.367 76 Y HA 0.409 4.959 4.550 -0.001 0.000 0.342 76 Y C 0.977 176.828 175.900 -0.082 0.000 0.979 76 Y CA -1.154 56.873 58.100 -0.121 0.000 1.161 76 Y CB 1.000 39.399 38.460 -0.102 0.000 1.155 76 Y HN 0.797 9.077 8.280 -0.000 0.000 0.503 77 C N -1.679 117.687 119.300 0.111 0.000 3.098 77 C HA 0.253 4.713 4.460 -0.001 0.000 0.265 77 C C 1.953 177.010 174.990 0.112 0.000 1.572 77 C CA -0.074 59.007 59.018 0.105 0.000 1.788 77 C CB -0.877 26.948 27.740 0.143 0.000 2.982 77 C HN 0.818 9.048 8.230 -0.000 0.000 0.532 78 S N 1.509 117.277 115.700 0.114 0.000 2.474 78 S HA -0.052 4.417 4.470 -0.001 0.000 0.235 78 S C 1.134 175.767 174.600 0.056 0.000 0.997 78 S CA 1.287 59.541 58.200 0.089 0.000 0.949 78 S CB -0.514 62.735 63.200 0.081 0.000 0.766 78 S HN 0.743 9.053 8.310 -0.000 0.000 0.517 79 N N 1.367 120.094 118.700 0.045 0.000 2.234 79 N HA 0.180 4.919 4.740 -0.001 0.000 0.227 79 N C -0.945 174.585 175.510 0.032 0.000 1.151 79 N CA 0.019 53.085 53.050 0.026 0.000 0.865 79 N CB 0.534 39.024 38.487 0.004 0.000 1.066 79 N HN 0.539 8.919 8.380 -0.000 0.000 0.515 80 D N 0.498 120.928 120.400 0.050 0.000 2.601 80 D HA 0.074 4.713 4.640 -0.001 0.000 0.230 80 D C 1.018 177.354 176.300 0.060 0.000 1.106 80 D CA -0.628 53.413 54.000 0.068 0.000 0.873 80 D CB 2.440 43.300 40.800 0.099 0.000 1.515 80 D HN -0.215 8.155 8.370 -0.000 0.000 0.468 81 L N 3.526 124.786 121.223 0.062 0.000 2.089 81 L HA -0.193 4.147 4.340 -0.001 0.000 0.213 81 L C 2.110 178.952 176.870 -0.047 0.000 1.079 81 L CA 1.712 56.560 54.840 0.013 0.000 0.758 81 L CB -0.791 41.269 42.059 0.002 0.000 0.891 81 L HN 0.593 8.823 8.230 -0.000 0.000 0.433 82 L N -0.425 120.748 121.223 -0.082 0.000 2.083 82 L HA -0.029 4.311 4.340 -0.001 0.000 0.209 82 L C 2.319 179.115 176.870 -0.124 0.000 1.083 82 L CA 2.033 56.720 54.840 -0.256 0.000 0.752 82 L CB -1.366 40.524 42.059 -0.281 0.000 0.899 82 L HN 0.305 8.535 8.230 -0.000 0.000 0.433 83 G N -1.140 107.676 108.800 0.027 0.000 2.418 83 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.217 83 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.217 83 G C 1.207 176.173 174.900 0.110 0.000 1.158 83 G CA 0.798 45.966 45.100 0.114 0.000 0.771 83 G HN 0.439 8.729 8.290 -0.000 0.000 0.545 84 D N 0.629 121.068 120.400 0.066 0.000 2.106 84 D HA -0.114 4.526 4.640 -0.001 0.000 0.191 84 D C 2.468 178.814 176.300 0.077 0.000 0.997 84 D CA 0.614 54.650 54.000 0.060 0.000 0.834 84 D CB -0.440 40.381 40.800 0.035 0.000 0.956 84 D HN 0.135 8.505 8.370 -0.000 0.000 0.448 85 L N -0.061 121.201 121.223 0.065 0.000 1.994 85 L HA -0.101 4.238 4.340 -0.001 0.000 0.208 85 L C 2.297 179.327 176.870 0.268 0.000 1.071 85 L CA 1.244 56.153 54.840 0.115 0.000 0.745 85 L CB -1.075 41.008 42.059 0.041 0.000 0.892 85 L HN -0.021 8.209 8.230 -0.000 0.000 0.431 86 F N 0.189 120.121 119.950 -0.030 0.000 2.293 86 F HA 0.109 4.636 4.527 -0.001 0.000 0.300 86 F C 2.048 177.831 175.800 -0.029 0.000 1.086 86 F CA 0.853 58.819 58.000 -0.056 0.000 1.375 86 F CB -0.918 38.036 39.000 -0.078 0.000 1.045 86 F HN 0.301 8.601 8.300 -0.000 0.000 0.516 87 G N 0.029 108.940 108.800 0.185 0.000 2.141 87 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.242 87 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.242 87 G C -0.094 174.871 174.900 0.108 0.000 0.982 87 G CA 0.219 45.382 45.100 0.105 0.000 0.662 87 G HN 0.724 9.014 8.290 -0.000 0.000 0.527 88 V N -3.738 116.274 119.914 0.163 0.000 3.049 88 V HA 0.906 5.025 4.120 -0.001 0.000 0.309 88 V C -1.805 174.410 176.094 0.202 0.000 1.148 88 V CA -1.312 61.091 62.300 0.171 0.000 0.990 88 V CB 2.127 34.067 31.823 0.195 0.000 1.039 88 V HN -0.033 8.157 8.190 -0.000 0.000 0.430 89 P HA 0.218 4.638 4.420 -0.000 0.000 0.252 89 P C 0.259 177.676 177.300 0.194 0.000 1.218 89 P CA 0.771 63.967 63.100 0.160 0.000 0.807 89 P CB 0.476 32.248 31.700 0.119 0.000 1.072 90 S N -0.721 115.111 115.700 0.220 0.000 2.643 90 S HA 0.704 5.173 4.470 -0.001 0.000 0.266 90 S C -1.120 173.634 174.600 0.256 0.000 1.130 90 S CA -0.899 57.389 58.200 0.146 0.000 0.817 90 S CB 0.990 64.239 63.200 0.082 0.000 1.107 90 S HN 0.129 8.439 8.310 -0.000 0.000 0.471 91 F N -1.955 117.996 119.950 0.000 0.000 2.858 91 F HA 0.857 5.383 4.527 -0.001 0.000 0.319 91 F C -0.807 174.984 175.800 -0.014 0.000 1.166 91 F CA -0.632 57.378 58.000 0.016 0.000 0.899 91 F CB 0.943 39.978 39.000 0.058 0.000 1.332 91 F HN 0.868 9.168 8.300 -0.000 0.000 0.461 92 S N 0.178 116.020 115.700 0.236 0.000 2.532 92 S HA 0.533 5.003 4.470 -0.001 0.000 0.301 92 S C 0.605 175.405 174.600 0.335 0.000 1.083 92 S CA -0.099 58.202 58.200 0.168 0.000 1.025 92 S CB 1.694 65.049 63.200 0.258 0.000 1.056 92 S HN 1.769 10.079 8.310 -0.000 0.000 0.494 93 V N 2.452 122.516 119.914 0.249 0.000 3.078 93 V HA 0.136 4.256 4.120 -0.001 0.000 0.265 93 V C 1.641 177.904 176.094 0.281 0.000 1.122 93 V CA 1.473 63.939 62.300 0.276 0.000 1.141 93 V CB -0.959 30.964 31.823 0.166 0.000 0.735 93 V HN 0.766 8.956 8.190 -0.000 0.000 0.498 94 K N 0.691 121.202 120.400 0.185 0.000 2.459 94 K HA 0.140 4.459 4.320 -0.001 0.000 0.193 94 K C 1.070 177.628 176.600 -0.071 0.000 1.030 94 K CA 0.364 56.669 56.287 0.028 0.000 1.026 94 K CB -0.078 32.379 32.500 -0.071 0.000 0.809 94 K HN 0.661 8.911 8.250 -0.000 0.000 0.504 95 E N 0.486 120.735 120.200 0.080 0.000 2.148 95 E HA -0.001 4.349 4.350 -0.001 0.000 0.308 95 E C 0.063 176.711 176.600 0.080 0.000 1.278 95 E CA -0.079 56.345 56.400 0.040 0.000 1.368 95 E CB -0.096 29.651 29.700 0.079 0.000 1.229 95 E HN 0.466 8.826 8.360 -0.000 0.000 0.494 96 H N 0.643 119.702 119.070 -0.018 0.000 2.319 96 H HA -0.176 4.380 4.556 -0.001 0.000 0.299 96 H C 2.339 177.652 175.328 -0.025 0.000 1.092 96 H CA 0.990 57.009 56.048 -0.048 0.000 1.302 96 H CB 0.197 29.991 29.762 0.054 0.000 1.373 96 H HN 0.206 8.486 8.280 -0.000 0.000 0.497 97 R N 1.572 122.161 120.500 0.147 0.000 2.091 97 R HA -0.160 4.180 4.340 -0.001 0.000 0.238 97 R C 2.364 178.630 176.300 -0.057 0.000 1.136 97 R CA 1.697 57.842 56.100 0.074 0.000 0.959 97 R CB -0.060 30.254 30.300 0.023 0.000 0.856 97 R HN 0.206 8.476 8.270 -0.000 0.000 0.437 98 K N 0.464 120.810 120.400 -0.091 0.000 2.032 98 K HA -0.152 4.167 4.320 -0.001 0.000 0.209 98 K C 2.063 178.460 176.600 -0.339 0.000 1.048 98 K CA 1.789 57.970 56.287 -0.178 0.000 0.927 98 K CB -0.136 32.288 32.500 -0.126 0.000 0.712 98 K HN 0.223 8.473 8.250 -0.000 0.000 0.441 99 I N 0.204 120.560 120.570 -0.355 0.000 2.179 99 I HA -0.295 3.875 4.170 -0.001 0.000 0.242 99 I C 2.029 177.810 176.117 -0.560 0.000 1.088 99 I CA 1.299 62.266 61.300 -0.555 0.000 1.357 99 I CB -0.403 37.341 38.000 -0.428 0.000 1.051 99 I HN 0.186 8.396 8.210 -0.000 0.000 0.409 100 Y N 1.273 121.362 120.300 -0.353 0.000 2.165 100 Y HA -0.258 4.291 4.550 -0.001 0.000 0.286 100 Y C 2.909 178.356 175.900 -0.755 0.000 1.155 100 Y CA 1.846 59.667 58.100 -0.465 0.000 1.164 100 Y CB -1.289 36.919 38.460 -0.421 0.000 0.978 100 Y HN 0.169 8.449 8.280 -0.000 0.000 0.513 101 T N -0.147 114.113 114.554 -0.490 0.000 2.708 101 T HA -0.218 4.131 4.350 -0.001 0.000 0.266 101 T C 2.002 176.480 174.700 -0.369 0.000 1.037 101 T CA 1.697 63.515 62.100 -0.470 0.000 1.146 101 T CB -0.380 68.329 68.868 -0.265 0.000 0.865 101 T HN 0.282 8.522 8.240 -0.000 0.000 0.435 102 M N 0.331 119.621 119.600 -0.516 0.000 2.159 102 M HA 0.005 4.485 4.480 -0.001 0.000 0.263 102 M C 2.241 178.187 176.300 -0.589 0.000 1.063 102 M CA 1.476 56.364 55.300 -0.686 0.000 1.110 102 M CB -0.658 31.146 32.600 -1.327 0.000 1.374 102 M HN 0.216 8.506 8.290 -0.000 0.000 0.411 103 I N -0.829 119.432 120.570 -0.514 0.000 2.163 103 I HA -0.329 3.841 4.170 -0.001 0.000 0.243 103 I C 2.343 178.523 176.117 0.105 0.000 1.085 103 I CA 1.342 62.578 61.300 -0.107 0.000 1.347 103 I CB -0.598 37.390 38.000 -0.020 0.000 1.044 103 I HN 0.192 8.402 8.210 -0.000 0.000 0.408 104 Y N 1.218 121.488 120.300 -0.050 0.000 2.151 104 Y HA -0.247 4.302 4.550 -0.001 0.000 0.284 104 Y C 2.739 178.628 175.900 -0.018 0.000 1.166 104 Y CA 1.192 59.282 58.100 -0.017 0.000 1.163 104 Y CB -0.959 37.488 38.460 -0.022 0.000 0.974 104 Y HN 0.127 8.407 8.280 -0.000 0.000 0.511 105 R N -0.114 120.471 120.500 0.143 0.000 2.127 105 R HA -0.140 4.200 4.340 -0.001 0.000 0.238 105 R C 1.228 177.569 176.300 0.069 0.000 1.134 105 R CA 1.288 57.431 56.100 0.071 0.000 0.975 105 R CB -0.192 30.121 30.300 0.022 0.000 0.865 105 R HN 0.361 8.631 8.270 -0.000 0.000 0.447 106 N N 0.278 119.028 118.700 0.084 0.000 2.276 106 N HA 0.086 4.826 4.740 -0.001 0.000 0.212 106 N C -0.568 174.991 175.510 0.083 0.000 1.127 106 N CA 0.220 53.323 53.050 0.088 0.000 0.834 106 N CB 0.605 39.166 38.487 0.123 0.000 1.014 106 N HN 0.104 8.484 8.380 -0.000 0.000 0.491 107 L N 1.002 122.275 121.223 0.084 0.000 2.317 107 L HA 0.418 4.757 4.340 -0.001 0.000 0.281 107 L C 0.537 177.430 176.870 0.038 0.000 1.024 107 L CA -0.718 54.163 54.840 0.069 0.000 0.810 107 L CB 1.893 43.996 42.059 0.072 0.000 1.240 107 L HN -0.273 7.957 8.230 -0.000 0.000 0.427 108 V N 0.000 119.936 119.914 0.036 0.000 2.409 108 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 108 V CA 0.000 62.312 62.300 0.020 0.000 1.235 108 V CB 0.000 31.838 31.823 0.026 0.000 1.184 108 V HN 0.000 8.190 8.190 -0.000 0.000 0.556