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 3pa6_1_B DATA FIRST_RESID 2 DATA SEQUENCE AAPILKDVVA YVEVWSSNGT ENYSKTFTTQ LVDXGAKVSK TFNKQVTHVI DATA SEQUENCE FKDGYQSTWD KAQKRGVKLV SVLWVEKCRT AGAHIDESLF PAANXN 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 2 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 2 A C 0.000 177.583 177.584 -0.001 0.000 1.274 2 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 2 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 3 A N 1.478 124.298 122.820 0.000 0.000 2.440 3 A HA 0.187 4.512 4.320 0.008 0.000 0.251 3 A C -1.920 175.667 177.584 0.004 0.000 1.089 3 A CA -0.881 51.160 52.037 0.005 0.000 0.779 3 A CB -0.450 18.555 19.000 0.008 0.000 1.022 3 A HN 0.207 8.357 8.150 -0.001 0.000 0.492 4 P HA 0.052 4.471 4.420 -0.001 0.000 0.268 4 P C 0.223 177.531 177.300 0.013 0.000 1.205 4 P CA -0.685 62.421 63.100 0.009 0.000 0.771 4 P CB 1.190 32.904 31.700 0.022 0.000 0.858 5 I N 0.489 121.054 120.570 -0.008 0.000 2.193 5 I HA -0.280 3.889 4.170 -0.002 0.000 0.240 5 I C -0.140 175.988 176.117 0.018 0.000 1.084 5 I CA 1.390 62.680 61.300 -0.017 0.000 1.365 5 I CB 0.544 38.501 38.000 -0.072 0.000 1.064 5 I HN 0.132 8.329 8.210 -0.022 0.000 0.410 6 L N -3.548 117.668 121.223 -0.011 0.000 2.350 6 L HA -0.048 4.319 4.340 0.044 0.000 0.275 6 L C -0.790 176.189 176.870 0.182 0.000 1.099 6 L CA -0.203 54.656 54.840 0.031 0.000 0.808 6 L CB 0.940 42.930 42.059 -0.115 0.000 1.149 6 L HN -0.544 7.665 8.230 -0.035 0.000 0.442 7 K N 3.191 123.846 120.400 0.424 0.000 2.274 7 K HA 0.187 4.600 4.320 0.154 0.000 0.262 7 K C -0.774 175.959 176.600 0.221 0.000 0.961 7 K CA -1.745 54.683 56.287 0.235 0.000 0.833 7 K CB 0.501 33.082 32.500 0.135 0.000 1.102 7 K HN -0.143 8.661 8.250 0.922 0.000 0.436 8 D N -1.661 118.824 120.400 0.142 0.000 2.945 8 D HA -0.339 4.364 4.640 0.105 0.000 0.225 8 D C -1.161 175.238 176.300 0.165 0.000 1.158 8 D CA 1.157 55.236 54.000 0.132 0.000 0.805 8 D CB -1.250 39.622 40.800 0.120 0.000 1.098 8 D HN 0.402 8.841 8.370 0.115 0.000 0.426 9 V N -1.378 118.616 119.914 0.134 0.000 2.407 9 V HA 0.029 4.243 4.120 0.156 0.000 0.278 9 V C -1.027 175.129 176.094 0.103 0.000 1.037 9 V CA -0.652 61.701 62.300 0.089 0.000 0.900 9 V CB 1.373 33.149 31.823 -0.078 0.000 0.983 9 V HN -0.455 7.787 8.190 0.115 0.017 0.459 10 V N 8.354 128.362 119.914 0.156 0.000 2.304 10 V HA 0.371 4.724 4.120 0.119 -0.161 0.278 10 V C -1.630 174.570 176.094 0.176 0.000 1.018 10 V CA -1.436 60.951 62.300 0.146 0.000 0.814 10 V CB 0.630 32.540 31.823 0.144 0.000 1.021 10 V HN 0.257 8.576 8.190 0.215 0.000 0.440 11 A N 8.035 130.942 122.820 0.145 0.000 2.303 11 A HA 0.802 5.430 4.320 0.179 -0.200 0.317 11 A C -2.335 175.357 177.584 0.179 0.000 1.149 11 A CA -2.629 49.499 52.037 0.152 0.000 0.822 11 A CB 3.352 22.419 19.000 0.112 0.000 1.131 11 A HN 0.906 9.127 8.150 0.119 0.000 0.493 12 Y N 3.446 123.741 120.300 -0.009 0.000 2.376 12 Y HA 0.377 4.937 4.550 0.016 0.000 0.340 12 Y C -2.207 173.677 175.900 -0.027 0.000 0.965 12 Y CA -1.279 56.795 58.100 -0.043 0.000 1.078 12 Y CB 3.352 41.689 38.460 -0.205 0.000 1.193 12 Y HN 0.112 8.489 8.280 0.162 0.000 0.452 13 V N 7.392 126.947 119.914 -0.598 0.000 2.417 13 V HA 0.218 4.331 4.120 -0.218 -0.123 0.291 13 V C -1.812 173.981 176.094 -0.502 0.000 1.024 13 V CA -0.941 61.135 62.300 -0.374 0.000 0.861 13 V CB 1.721 33.446 31.823 -0.164 0.000 0.985 13 V HN 0.609 8.353 8.190 -0.745 0.000 0.436 14 E N 9.098 129.150 120.200 -0.248 0.000 2.914 14 E HA 0.364 4.679 4.350 -0.058 0.000 0.246 14 E C -2.192 174.348 176.600 -0.100 0.000 1.146 14 E CA -0.815 55.534 56.400 -0.085 0.000 0.803 14 E CB 2.281 32.036 29.700 0.092 0.000 1.409 14 E HN 0.607 8.867 8.360 -0.166 0.000 0.392 15 V N 5.007 124.814 119.914 -0.177 0.000 2.407 15 V HA 0.321 4.484 4.120 -0.165 -0.143 0.291 15 V C -1.921 174.043 176.094 -0.217 0.000 1.018 15 V CA -1.094 61.099 62.300 -0.177 0.000 0.842 15 V CB 2.180 33.855 31.823 -0.246 0.000 0.996 15 V HN -0.087 7.946 8.190 -0.261 0.000 0.426 16 W N 6.563 127.798 121.300 -0.108 0.000 2.882 16 W HA 0.699 5.548 4.660 0.063 -0.151 0.345 16 W C -0.570 175.987 176.519 0.063 0.000 1.125 16 W CA -1.775 55.555 57.345 -0.024 0.000 1.167 16 W CB 4.598 33.949 29.460 -0.181 0.000 1.431 16 W HN 0.652 8.899 8.180 0.112 0.000 0.543 17 S N 1.147 117.094 115.700 0.411 0.000 2.580 17 S HA 0.049 4.652 4.470 0.223 0.000 0.266 17 S C 1.510 176.215 174.600 0.175 0.000 1.354 17 S CA 0.471 58.845 58.200 0.289 0.000 1.008 17 S CB 1.111 64.503 63.200 0.320 0.000 0.898 17 S HN 0.266 8.841 8.310 0.442 0.000 0.555 18 S N -0.238 115.520 115.700 0.097 0.000 2.447 18 S HA -0.217 4.393 4.470 0.033 -0.120 0.233 18 S C -0.082 174.543 174.600 0.042 0.000 1.006 18 S CA 2.300 60.529 58.200 0.048 0.000 0.957 18 S CB -0.030 63.185 63.200 0.026 0.000 0.773 18 S HN 0.474 8.836 8.310 0.086 0.000 0.507 19 N N -2.304 116.436 118.700 0.068 0.000 2.336 19 N HA -0.002 4.755 4.740 0.028 0.000 0.189 19 N C 0.617 176.160 175.510 0.055 0.000 1.113 19 N CA -0.385 52.696 53.050 0.051 0.000 0.858 19 N CB -0.879 37.640 38.487 0.054 0.000 0.970 19 N HN -0.637 7.774 8.380 0.091 0.024 0.471 20 G N 0.359 109.215 108.800 0.092 0.000 2.205 20 G HA2 -0.310 3.671 3.960 0.035 0.000 0.261 20 G HA3 -0.310 3.611 3.960 -0.064 0.000 0.261 20 G C 0.406 175.441 174.900 0.225 0.000 0.980 20 G CA 1.156 46.289 45.100 0.056 0.000 0.632 20 G HN -0.259 7.957 8.290 0.134 0.155 0.533 21 T N -2.813 111.873 114.554 0.221 0.000 3.067 21 T HA -0.208 4.266 4.350 0.205 0.000 0.261 21 T C -0.058 174.795 174.700 0.255 0.000 1.110 21 T CA 1.376 63.603 62.100 0.211 0.000 1.113 21 T CB 0.703 69.641 68.868 0.116 0.000 0.917 21 T HN -0.522 8.036 8.240 0.179 -0.211 0.499 22 E N 1.214 121.558 120.200 0.241 0.000 2.199 22 E HA 0.169 4.419 4.350 -0.166 0.000 0.265 22 E C -2.400 173.941 176.600 -0.433 0.000 0.882 22 E CA -0.910 55.425 56.400 -0.108 0.000 0.759 22 E CB 2.720 32.318 29.700 -0.170 0.000 1.148 22 E HN -0.808 7.707 8.360 0.321 0.037 0.412 23 N N 4.892 123.025 118.700 -0.944 0.000 2.426 23 N HA 0.172 3.795 4.740 -1.861 0.000 0.275 23 N C -0.151 174.759 175.510 -0.999 0.000 1.019 23 N CA -0.396 51.791 53.050 -1.438 0.000 0.941 23 N CB 0.672 38.275 38.487 -1.474 0.000 1.123 23 N HN 0.504 8.439 8.380 -0.741 0.000 0.486 24 Y N 5.069 125.105 120.300 -0.441 0.000 2.607 24 Y HA 0.143 4.595 4.550 -0.164 0.000 0.266 24 Y C 0.013 175.874 175.900 -0.065 0.000 1.178 24 Y CA -0.415 57.588 58.100 -0.161 0.000 1.226 24 Y CB -0.628 37.852 38.460 0.033 0.000 1.144 24 Y HN 0.430 8.468 8.280 -0.402 0.000 0.528 25 S N 1.166 116.783 115.700 -0.140 0.000 2.419 25 S HA -0.390 4.119 4.470 0.066 0.000 0.233 25 S C 1.440 176.030 174.600 -0.016 0.000 1.016 25 S CA 3.728 61.893 58.200 -0.058 0.000 0.974 25 S CB -0.138 62.940 63.200 -0.202 0.000 0.786 25 S HN -0.387 7.924 8.310 -0.351 -0.212 0.492 26 K N 1.303 121.658 120.400 -0.074 0.000 2.057 26 K HA -0.233 4.052 4.320 -0.058 0.000 0.207 26 K C 1.809 178.357 176.600 -0.087 0.000 1.049 26 K CA 2.454 58.699 56.287 -0.071 0.000 0.931 26 K CB -0.980 31.468 32.500 -0.087 0.000 0.714 26 K HN 0.171 8.338 8.250 -0.118 0.012 0.440 27 T N 2.237 116.716 114.554 -0.126 0.000 2.684 27 T HA -0.358 3.837 4.350 -0.259 0.000 0.267 27 T C 2.220 176.654 174.700 -0.443 0.000 1.036 27 T CA 4.532 66.443 62.100 -0.315 0.000 1.148 27 T CB -0.217 68.380 68.868 -0.452 0.000 0.863 27 T HN -0.664 7.527 8.240 -0.081 0.000 0.436 28 F N -0.499 119.425 119.950 -0.045 0.000 2.367 28 F HA -0.057 4.442 4.527 -0.047 0.000 0.298 28 F C 1.590 177.362 175.800 -0.047 0.000 1.094 28 F CA 3.163 61.135 58.000 -0.047 0.000 1.409 28 F CB -0.414 38.561 39.000 -0.041 0.000 1.064 28 F HN -0.773 7.529 8.300 0.002 0.000 0.528 29 T N 3.303 117.895 114.554 0.062 0.000 2.684 29 T HA -0.476 3.898 4.350 0.039 0.000 0.267 29 T C 1.996 176.691 174.700 -0.009 0.000 1.036 29 T CA 5.646 67.759 62.100 0.022 0.000 1.148 29 T CB -0.187 68.679 68.868 -0.002 0.000 0.863 29 T HN 0.200 8.471 8.240 0.051 0.000 0.436 30 T N 3.633 118.159 114.554 -0.047 0.000 2.746 30 T HA -0.429 3.896 4.350 -0.043 0.000 0.267 30 T C 1.747 176.409 174.700 -0.062 0.000 1.039 30 T CA 5.303 67.367 62.100 -0.060 0.000 1.142 30 T CB -0.285 68.532 68.868 -0.085 0.000 0.866 30 T HN -0.412 7.788 8.240 -0.066 0.000 0.444 31 Q N 0.465 120.216 119.800 -0.081 0.000 2.096 31 Q HA -0.274 4.015 4.340 -0.085 0.000 0.204 31 Q C 2.001 177.974 176.000 -0.045 0.000 0.982 31 Q CA 3.013 58.772 55.803 -0.073 0.000 0.850 31 Q CB -0.069 28.622 28.738 -0.078 0.000 0.901 31 Q HN -0.706 7.500 8.270 -0.107 0.000 0.422 32 L N -2.521 118.696 121.223 -0.009 0.000 2.027 32 L HA -0.232 4.088 4.340 -0.033 0.000 0.206 32 L C 1.834 178.694 176.870 -0.018 0.000 1.074 32 L CA 2.664 57.499 54.840 -0.008 0.000 0.745 32 L CB 0.324 42.405 42.059 0.037 0.000 0.898 32 L HN -0.432 7.805 8.230 0.012 0.000 0.433 33 V N -0.596 119.312 119.914 -0.010 0.000 2.332 33 V HA -0.385 3.919 4.120 -0.000 -0.184 0.248 33 V C 1.883 177.966 176.094 -0.020 0.000 1.055 33 V CA 3.265 65.560 62.300 -0.008 0.000 1.038 33 V CB 0.056 31.875 31.823 -0.006 0.000 0.651 33 V HN -0.474 7.712 8.190 -0.007 0.000 0.450 37 A N 1.089 123.910 122.820 0.001 0.000 2.332 37 A HA 0.199 4.534 4.320 0.026 0.000 0.258 37 A C -1.019 176.583 177.584 0.031 0.000 1.087 37 A CA -0.350 51.697 52.037 0.017 0.000 0.802 37 A CB 1.190 20.195 19.000 0.007 0.000 1.042 37 A HN -0.477 7.666 8.150 -0.012 0.000 0.489 38 K N -0.031 120.398 120.400 0.049 0.000 2.143 38 K HA 0.364 4.713 4.320 0.048 0.000 0.272 38 K C -1.376 175.266 176.600 0.070 0.000 1.001 38 K CA -0.670 55.651 56.287 0.057 0.000 0.915 38 K CB 1.728 34.268 32.500 0.066 0.000 1.047 38 K HN -0.036 8.248 8.250 0.056 0.000 0.458 39 V N 3.293 123.249 119.914 0.070 0.000 2.487 39 V HA 0.449 4.809 4.120 0.100 -0.180 0.298 39 V C -1.151 175.006 176.094 0.106 0.000 1.028 39 V CA -1.475 60.876 62.300 0.085 0.000 0.860 39 V CB 2.182 34.040 31.823 0.059 0.000 0.991 39 V HN 0.258 8.485 8.190 0.061 0.000 0.427 40 S N 5.678 121.471 115.700 0.155 0.000 2.508 40 S HA 0.260 4.817 4.470 0.145 0.000 0.284 40 S C 0.782 175.532 174.600 0.250 0.000 1.192 40 S CA -1.766 56.546 58.200 0.186 0.000 1.070 40 S CB 1.554 64.879 63.200 0.208 0.000 1.004 40 S HN 0.317 8.734 8.310 0.177 0.000 0.493 41 K N 5.528 126.051 120.400 0.205 0.000 2.155 41 K HA -0.082 4.356 4.320 0.198 0.000 0.203 41 K C 0.549 177.365 176.600 0.361 0.000 1.052 41 K CA 1.469 57.890 56.287 0.222 0.000 0.948 41 K CB 0.348 32.935 32.500 0.145 0.000 0.728 41 K HN 0.516 8.863 8.250 0.162 0.000 0.448 42 T N -5.989 108.740 114.554 0.292 0.000 2.940 42 T HA 0.177 4.680 4.350 0.255 0.000 0.288 42 T C -1.086 173.652 174.700 0.063 0.000 1.033 42 T CA -2.504 59.718 62.100 0.202 0.000 1.033 42 T CB 1.957 70.890 68.868 0.107 0.000 1.079 42 T HN -0.713 7.649 8.240 0.230 0.016 0.496 43 F N 4.444 124.069 119.950 -0.542 0.000 2.661 43 F HA 0.167 4.362 4.527 -0.554 0.000 0.356 43 F C -1.508 174.159 175.800 -0.221 0.000 1.244 43 F CA -2.924 54.703 58.000 -0.622 0.000 1.290 43 F CB -1.594 36.846 39.000 -0.933 0.000 1.677 43 F HN 0.397 8.547 8.300 -0.250 0.000 0.649 44 N N 5.785 124.569 118.700 0.141 0.000 2.364 44 N HA 0.050 4.774 4.740 -0.027 0.000 0.264 44 N C 0.473 176.003 175.510 0.033 0.000 1.263 44 N CA -0.411 52.664 53.050 0.042 0.000 0.959 44 N CB 0.883 39.409 38.487 0.064 0.000 1.204 44 N HN -0.495 7.968 8.380 0.187 0.029 0.550 45 K N -3.856 116.541 120.400 -0.005 0.000 2.439 45 K HA -0.199 4.093 4.320 -0.048 0.000 0.197 45 K C 0.465 177.086 176.600 0.035 0.000 1.041 45 K CA 2.063 58.341 56.287 -0.014 0.000 0.970 45 K CB -0.531 31.952 32.500 -0.029 0.000 0.773 45 K HN 0.336 8.582 8.250 -0.007 0.000 0.479 46 Q N -2.756 117.085 119.800 0.068 0.000 2.356 46 Q HA 0.061 4.442 4.340 0.068 0.000 0.205 46 Q C 0.237 176.312 176.000 0.125 0.000 0.901 46 Q CA -0.541 55.312 55.803 0.083 0.000 0.938 46 Q CB 1.010 29.792 28.738 0.073 0.000 1.081 46 Q HN -0.408 8.166 8.270 0.072 -0.260 0.517 47 V N -0.108 119.913 119.914 0.177 0.000 2.557 47 V HA -0.377 4.013 4.120 0.205 -0.147 0.301 47 V C 0.466 176.679 176.094 0.198 0.000 1.026 47 V CA 1.419 63.857 62.300 0.229 0.000 1.137 47 V CB -0.014 32.016 31.823 0.345 0.000 0.917 47 V HN -0.668 7.771 8.190 0.185 -0.138 0.484 48 T N 2.969 117.640 114.554 0.196 0.000 3.023 48 T HA 0.104 4.498 4.350 0.074 0.000 0.249 48 T C -0.264 174.426 174.700 -0.017 0.000 1.050 48 T CA 0.114 62.303 62.100 0.147 0.000 1.088 48 T CB 1.168 70.206 68.868 0.282 0.000 0.946 48 T HN 0.642 8.915 8.240 0.229 0.105 0.480 49 H N 0.942 120.015 119.070 0.004 0.000 2.771 49 H HA 0.725 5.401 4.556 -0.122 -0.193 0.361 49 H C -1.970 173.307 175.328 -0.085 0.000 1.108 49 H CA -0.501 55.502 56.048 -0.074 0.000 1.201 49 H CB 3.796 33.515 29.762 -0.072 0.000 1.681 49 H HN -0.671 7.775 8.280 0.277 0.000 0.534 50 V N 3.614 123.499 119.914 -0.049 0.000 2.384 50 V HA 0.521 4.847 4.120 -0.019 -0.218 0.287 50 V C -1.400 174.719 176.094 0.042 0.000 1.020 50 V CA -1.393 60.880 62.300 -0.045 0.000 0.850 50 V CB 2.052 33.786 31.823 -0.149 0.000 0.987 50 V HN 0.657 8.780 8.190 -0.111 0.000 0.436 51 I N 8.229 128.838 120.570 0.066 0.000 2.322 51 I HA 0.224 4.656 4.170 0.099 -0.202 0.292 51 I C -1.828 174.345 176.117 0.094 0.000 1.060 51 I CA -0.857 60.488 61.300 0.076 0.000 1.309 51 I CB -0.146 37.881 38.000 0.045 0.000 1.415 51 I HN 0.230 8.465 8.210 0.041 0.000 0.492 52 F N 9.581 129.532 119.950 0.001 0.000 2.493 52 F HA 0.682 5.423 4.527 0.066 -0.174 0.329 52 F C -2.386 173.448 175.800 0.058 0.000 1.126 52 F CA -1.895 56.148 58.000 0.072 0.000 0.937 52 F CB 4.108 43.224 39.000 0.194 0.000 1.146 52 F HN 0.393 8.852 8.300 0.265 0.000 0.442 53 K N 7.946 128.147 120.400 -0.331 0.000 2.615 53 K HA 0.352 4.643 4.320 -0.049 0.000 0.249 53 K C -1.466 174.916 176.600 -0.364 0.000 0.977 53 K CA -0.472 55.684 56.287 -0.218 0.000 0.833 53 K CB 3.164 35.576 32.500 -0.147 0.000 1.208 53 K HN 0.422 8.380 8.250 -0.486 0.000 0.443 54 D N 3.081 123.293 120.400 -0.314 0.000 2.708 54 D HA -0.370 4.178 4.640 -0.154 0.000 0.236 54 D C -1.133 174.898 176.300 -0.447 0.000 1.146 54 D CA 1.502 55.355 54.000 -0.244 0.000 0.662 54 D CB -0.532 40.217 40.800 -0.085 0.000 1.059 54 D HN 0.744 9.016 8.370 -0.162 0.000 0.428 55 G N -4.243 103.989 108.800 -0.946 0.000 2.543 55 G HA2 0.221 3.647 3.960 -0.890 0.000 0.267 55 G HA3 0.221 3.649 3.960 -1.079 -0.116 0.267 55 G C -1.019 173.668 174.900 -0.356 0.000 1.406 55 G CA -0.893 43.675 45.100 -0.886 0.000 1.048 55 G HN -0.397 6.919 8.290 -1.607 0.011 0.548 56 Y N -1.752 118.623 120.300 0.124 0.000 2.299 56 Y HA 0.064 4.646 4.550 0.054 0.000 0.326 56 Y C 1.512 177.617 175.900 0.341 0.000 1.164 56 Y CA -0.281 57.916 58.100 0.162 0.000 1.234 56 Y CB 0.961 39.486 38.460 0.110 0.000 1.219 56 Y HN -0.086 8.520 8.280 -0.009 -0.331 0.497 57 Q N 3.898 123.918 119.800 0.367 0.000 2.170 57 Q HA -0.396 4.124 4.340 0.300 0.000 0.203 57 Q C 2.185 178.375 176.000 0.317 0.000 0.976 57 Q CA 4.116 60.091 55.803 0.287 0.000 0.858 57 Q CB -0.556 28.270 28.738 0.147 0.000 0.907 57 Q HN 0.623 9.073 8.270 0.299 0.000 0.433 58 S N -1.800 114.070 115.700 0.284 0.000 2.374 58 S HA -0.327 4.242 4.470 0.164 0.000 0.227 58 S C 1.927 176.704 174.600 0.295 0.000 1.037 58 S CA 3.399 61.733 58.200 0.223 0.000 1.024 58 S CB -0.516 62.775 63.200 0.151 0.000 0.861 58 S HN 0.229 8.692 8.310 0.278 0.013 0.456 59 T N 4.259 119.081 114.554 0.447 0.000 2.770 59 T HA -0.249 4.411 4.350 0.517 0.000 0.263 59 T C 1.138 176.104 174.700 0.444 0.000 1.039 59 T CA 4.538 66.959 62.100 0.534 0.000 1.142 59 T CB -0.046 69.239 68.868 0.694 0.000 0.868 59 T HN -0.564 7.871 8.240 0.519 0.116 0.435 60 W N 2.034 123.438 121.300 0.173 0.000 2.335 60 W HA -0.451 4.066 4.660 -0.239 0.000 0.311 60 W C 0.878 177.390 176.519 -0.010 0.000 1.213 60 W CA 3.653 60.933 57.345 -0.109 0.000 1.274 60 W CB 0.213 29.511 29.460 -0.271 0.000 1.148 60 W HN -0.413 8.131 8.180 0.607 0.000 0.498 61 D N -1.491 119.076 120.400 0.278 0.000 2.117 61 D HA -0.313 4.416 4.640 0.149 0.000 0.197 61 D C 2.594 178.921 176.300 0.045 0.000 0.987 61 D CA 3.577 57.668 54.000 0.152 0.000 0.829 61 D CB -0.885 40.004 40.800 0.149 0.000 0.961 61 D HN -0.062 8.519 8.370 0.351 0.000 0.460 62 K N -0.086 120.359 120.400 0.075 0.000 2.097 62 K HA -0.279 4.006 4.320 -0.059 0.000 0.205 62 K C 1.914 178.505 176.600 -0.015 0.000 1.050 62 K CA 2.970 59.246 56.287 -0.019 0.000 0.938 62 K CB 0.007 32.449 32.500 -0.097 0.000 0.718 62 K HN -0.465 7.869 8.250 0.140 0.000 0.442 63 A N -1.091 121.812 122.820 0.138 0.000 1.902 63 A HA -0.290 4.220 4.320 0.317 0.000 0.217 63 A C 2.369 179.888 177.584 -0.108 0.000 1.181 63 A CA 3.167 55.277 52.037 0.122 0.000 0.623 63 A CB -0.931 18.069 19.000 -0.001 0.000 0.818 63 A HN -0.140 8.128 8.150 0.196 0.000 0.443 64 Q N -2.209 117.461 119.800 -0.217 0.000 2.084 64 Q HA -0.343 3.854 4.340 -0.239 0.000 0.202 64 Q C 3.207 179.140 176.000 -0.112 0.000 0.978 64 Q CA 2.733 58.412 55.803 -0.207 0.000 0.844 64 Q CB -0.049 28.562 28.738 -0.212 0.000 0.898 64 Q HN -0.225 7.894 8.270 -0.251 0.000 0.426 65 K N 1.176 121.528 120.400 -0.081 0.000 2.057 65 K HA -0.219 4.068 4.320 -0.056 0.000 0.207 65 K C 1.743 178.299 176.600 -0.074 0.000 1.049 65 K CA 2.175 58.423 56.287 -0.066 0.000 0.931 65 K CB -0.219 32.243 32.500 -0.063 0.000 0.714 65 K HN -0.332 7.873 8.250 -0.075 0.000 0.440 66 R N -5.104 115.345 120.500 -0.084 0.000 2.276 66 R HA -0.047 4.247 4.340 -0.078 0.000 0.203 66 R C 0.684 176.948 176.300 -0.060 0.000 1.017 66 R CA 0.248 56.301 56.100 -0.077 0.000 1.010 66 R CB 0.455 30.699 30.300 -0.093 0.000 0.900 66 R HN -0.438 7.779 8.270 -0.087 0.000 0.469 67 G N -0.642 108.113 108.800 -0.076 0.000 2.160 67 G HA2 -0.357 3.539 3.960 -0.106 0.000 0.251 67 G HA3 -0.357 3.557 3.960 -0.077 0.000 0.251 67 G C -0.542 174.299 174.900 -0.099 0.000 1.008 67 G CA 0.306 45.352 45.100 -0.089 0.000 0.724 67 G HN -0.484 7.591 8.290 -0.086 0.163 0.514 68 V N -0.715 119.151 119.914 -0.079 0.000 2.649 68 V HA -0.186 3.880 4.120 -0.090 0.000 0.292 68 V C -0.628 175.346 176.094 -0.200 0.000 1.055 68 V CA 0.434 62.686 62.300 -0.079 0.000 1.023 68 V CB 0.936 32.817 31.823 0.097 0.000 0.992 68 V HN -0.405 7.728 8.190 -0.057 0.023 0.480 69 K N 5.905 126.122 120.400 -0.306 0.000 2.339 69 K HA -0.047 4.072 4.320 -0.335 0.000 0.286 69 K C -1.074 175.315 176.600 -0.353 0.000 1.050 69 K CA -0.049 56.005 56.287 -0.389 0.000 0.956 69 K CB 0.414 32.556 32.500 -0.597 0.000 0.990 69 K HN -0.213 7.828 8.250 -0.348 0.000 0.475 70 L N 4.519 125.529 121.223 -0.356 0.000 2.255 70 L HA 0.484 4.840 4.340 -0.254 -0.168 0.289 70 L C -0.069 176.671 176.870 -0.217 0.000 1.046 70 L CA -0.910 53.734 54.840 -0.325 0.000 0.816 70 L CB 0.274 41.961 42.059 -0.620 0.000 1.197 70 L HN 0.401 8.410 8.230 -0.368 0.000 0.427 71 V N -0.390 119.433 119.914 -0.151 0.000 2.919 71 V HA 0.553 4.592 4.120 -0.134 0.000 0.316 71 V C -1.241 174.904 176.094 0.086 0.000 1.077 71 V CA -2.976 59.241 62.300 -0.139 0.000 0.977 71 V CB 3.209 34.713 31.823 -0.531 0.000 1.039 71 V HN 0.641 8.764 8.190 -0.111 0.000 0.441 72 S N 0.438 116.245 115.700 0.177 0.000 2.669 72 S HA 0.357 4.925 4.470 0.164 0.000 0.270 72 S C 1.961 176.649 174.600 0.146 0.000 1.225 72 S CA -1.902 56.408 58.200 0.183 0.000 0.991 72 S CB 2.275 65.598 63.200 0.204 0.000 0.987 72 S HN -0.446 7.988 8.310 0.205 0.000 0.552 73 V N -2.836 117.064 119.914 -0.023 0.000 2.490 73 V HA -0.316 3.700 4.120 -0.173 0.000 0.250 73 V C 1.000 177.087 176.094 -0.012 0.000 1.061 73 V CA 3.452 65.663 62.300 -0.149 0.000 1.064 73 V CB -0.261 31.303 31.823 -0.432 0.000 0.670 73 V HN 0.446 8.604 8.190 -0.053 0.000 0.461 74 L N 0.016 121.247 121.223 0.013 0.000 2.046 74 L HA -0.257 4.017 4.340 -0.109 0.000 0.208 74 L C 1.099 177.897 176.870 -0.120 0.000 1.077 74 L CA 2.458 57.254 54.840 -0.073 0.000 0.747 74 L CB -0.893 41.126 42.059 -0.067 0.000 0.896 74 L HN -0.532 7.707 8.230 0.037 0.013 0.432 75 W N -0.596 120.648 121.300 -0.092 0.000 2.335 75 W HA -0.479 4.160 4.660 -0.034 0.000 0.311 75 W C 1.392 177.877 176.519 -0.057 0.000 1.213 75 W CA 4.909 62.246 57.345 -0.014 0.000 1.274 75 W CB -0.252 29.286 29.460 0.130 0.000 1.148 75 W HN -0.402 7.980 8.180 0.337 0.000 0.498 76 V N -1.524 118.360 119.914 -0.050 0.000 2.287 76 V HA -0.749 3.018 4.120 -0.588 0.000 0.248 76 V C 1.823 177.756 176.094 -0.269 0.000 1.053 76 V CA 4.568 66.713 62.300 -0.259 0.000 1.027 76 V CB -0.442 31.407 31.823 0.044 0.000 0.646 76 V HN -0.786 7.530 8.190 0.211 0.000 0.447 77 E N -0.408 119.696 120.200 -0.161 0.000 2.077 77 E HA -0.393 3.886 4.350 -0.118 0.000 0.193 77 E C 2.352 178.809 176.600 -0.238 0.000 0.989 77 E CA 3.481 59.787 56.400 -0.157 0.000 0.800 77 E CB -0.203 29.427 29.700 -0.117 0.000 0.746 77 E HN -0.409 7.887 8.360 -0.107 0.000 0.452 78 K N -1.279 118.918 120.400 -0.338 0.000 2.097 78 K HA -0.138 4.022 4.320 -0.266 0.000 0.205 78 K C 2.694 179.132 176.600 -0.271 0.000 1.050 78 K CA 2.248 58.338 56.287 -0.329 0.000 0.938 78 K CB -0.611 31.595 32.500 -0.491 0.000 0.718 78 K HN -0.182 7.840 8.250 -0.379 0.000 0.442 79 C N -0.028 119.016 119.300 -0.427 0.000 2.429 79 C HA -0.267 4.161 4.460 -0.306 -0.151 0.277 79 C C 2.380 177.209 174.990 -0.269 0.000 1.262 79 C CA 4.046 62.816 59.018 -0.414 0.000 1.733 79 C CB -0.071 27.231 27.740 -0.730 0.000 2.010 79 C HN -0.029 7.856 8.230 -0.575 0.000 0.483 80 R N -1.863 118.483 120.500 -0.257 0.000 2.081 80 R HA -0.320 3.923 4.340 -0.162 0.000 0.235 80 R C 1.969 178.194 176.300 -0.125 0.000 1.131 80 R CA 3.262 59.259 56.100 -0.171 0.000 0.960 80 R CB 0.037 30.248 30.300 -0.148 0.000 0.856 80 R HN -0.350 7.745 8.270 -0.292 0.000 0.436 81 T N -4.739 109.740 114.554 -0.125 0.000 2.942 81 T HA -0.120 4.183 4.350 -0.078 0.000 0.265 81 T C 1.431 176.089 174.700 -0.069 0.000 1.062 81 T CA 2.146 64.193 62.100 -0.089 0.000 1.139 81 T CB 0.423 69.239 68.868 -0.087 0.000 0.883 81 T HN -0.387 7.763 8.240 -0.149 0.000 0.468 82 A N 0.506 123.281 122.820 -0.075 0.000 2.067 82 A HA -0.027 4.277 4.320 -0.027 0.000 0.217 82 A C 0.705 178.265 177.584 -0.040 0.000 1.156 82 A CA 0.313 52.325 52.037 -0.042 0.000 0.683 82 A CB 0.207 19.191 19.000 -0.027 0.000 0.808 82 A HN -0.194 7.897 8.150 -0.099 0.000 0.455 83 G N -1.987 106.775 108.800 -0.063 0.000 2.273 83 G HA2 -0.415 3.506 3.960 -0.066 0.000 0.280 83 G HA3 -0.415 3.522 3.960 -0.039 0.000 0.280 83 G C -1.510 173.370 174.900 -0.033 0.000 1.047 83 G CA 0.062 45.130 45.100 -0.052 0.000 0.869 83 G HN -0.308 7.793 8.290 -0.084 0.138 0.502 84 A N -2.806 119.990 122.820 -0.040 0.000 2.610 84 A HA 0.277 4.613 4.320 0.027 0.000 0.291 84 A C -3.040 174.559 177.584 0.025 0.000 1.086 84 A CA -0.660 51.384 52.037 0.013 0.000 0.677 84 A CB 2.786 21.809 19.000 0.038 0.000 1.278 84 A HN -0.752 7.356 8.150 -0.071 0.000 0.414 85 H N 1.101 120.169 119.070 -0.003 0.000 2.969 85 H HA -0.058 4.485 4.556 -0.023 0.000 0.269 85 H C -0.629 174.777 175.328 0.130 0.000 1.223 85 H CA -0.825 55.249 56.048 0.044 0.000 1.400 85 H CB -0.321 29.498 29.762 0.095 0.000 1.500 85 H HN 0.259 8.666 8.280 0.211 0.000 0.486 86 I N 7.106 127.870 120.570 0.323 0.000 2.696 86 I HA -0.139 4.206 4.170 0.293 0.000 0.284 86 I C 0.353 176.848 176.117 0.630 0.000 1.129 86 I CA -1.312 60.215 61.300 0.378 0.000 1.410 86 I CB 0.284 38.450 38.000 0.278 0.000 1.399 86 I HN -0.437 7.831 8.210 0.098 0.000 0.579 87 D N 3.461 124.105 120.400 0.407 0.000 2.458 87 D HA -0.113 4.731 4.640 0.341 0.000 0.243 87 D C 1.021 177.532 176.300 0.352 0.000 1.146 87 D CA 1.094 55.289 54.000 0.326 0.000 0.877 87 D CB 1.313 42.204 40.800 0.151 0.000 1.176 87 D HN 0.185 8.734 8.370 0.300 0.000 0.461 88 E N 5.867 126.193 120.200 0.211 0.000 2.204 88 E HA -0.302 3.879 4.350 -0.282 0.000 0.195 88 E C 1.568 178.135 176.600 -0.055 0.000 0.990 88 E CA 3.407 59.747 56.400 -0.099 0.000 0.821 88 E CB -0.215 29.316 29.700 -0.283 0.000 0.750 88 E HN 0.743 9.223 8.360 0.199 0.000 0.477 89 S N -1.078 114.610 115.700 -0.019 0.000 2.515 89 S HA -0.121 4.313 4.470 -0.060 0.000 0.231 89 S C 0.867 175.413 174.600 -0.089 0.000 0.987 89 S CA 2.312 60.482 58.200 -0.049 0.000 0.936 89 S CB -0.383 62.790 63.200 -0.044 0.000 0.766 89 S HN -0.544 8.225 8.310 0.008 -0.455 0.528 90 L N -0.717 120.430 121.223 -0.126 0.000 2.179 90 L HA -0.148 3.954 4.340 -0.397 0.000 0.208 90 L C -0.027 176.429 176.870 -0.690 0.000 1.096 90 L CA 2.184 56.740 54.840 -0.472 0.000 0.779 90 L CB 0.834 42.492 42.059 -0.668 0.000 0.922 90 L HN -0.695 7.478 8.230 -0.023 0.043 0.443 91 F N -4.598 115.437 119.950 0.142 0.000 2.593 91 F HA 0.416 5.016 4.527 0.122 0.000 0.336 91 F C -2.539 173.325 175.800 0.107 0.000 1.491 91 F CA -3.867 54.225 58.000 0.154 0.000 1.114 91 F CB -0.135 39.013 39.000 0.246 0.000 1.468 91 F HN -0.706 7.629 8.300 0.103 0.026 0.579 92 P HA 0.080 4.517 4.420 0.029 0.000 0.274 92 P C -0.756 176.636 177.300 0.154 0.000 1.237 92 P CA -1.057 62.095 63.100 0.086 0.000 0.793 92 P CB 0.779 32.505 31.700 0.044 0.000 0.977 93 A N 1.954 124.869 122.820 0.158 0.000 2.366 93 A HA -0.072 4.404 4.320 0.260 0.000 0.249 93 A C -1.058 176.726 177.584 0.333 0.000 1.084 93 A CA 0.180 52.384 52.037 0.277 0.000 0.794 93 A CB 0.618 19.830 19.000 0.354 0.000 1.034 93 A HN -0.253 7.953 8.150 0.094 0.000 0.491 94 A N 1.328 124.319 122.820 0.286 0.000 2.355 94 A HA 0.329 4.724 4.320 0.125 0.000 0.324 94 A C -1.522 176.011 177.584 -0.085 0.000 1.117 94 A CA -0.779 51.331 52.037 0.121 0.000 0.785 94 A CB 1.904 20.950 19.000 0.077 0.000 1.254 94 A HN 0.343 8.669 8.150 0.294 0.000 0.453 97 N N 0.000 118.612 118.700 -0.146 0.000 1.763 97 N HA 0.000 4.693 4.740 -0.079 0.000 0.220 97 N CA 0.000 52.982 53.050 -0.113 0.000 0.885 97 N CB 0.000 38.418 38.487 -0.115 0.000 1.341 97 N HN 0.000 8.266 8.380 -0.189 0.000 0.667