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 2cj3_1_B DATA FIRST_RESID 1 DATA SEQUENCE ETYTVKLGSD KGLLVFEPAK LTIKPGDTVE FLNNKVPPHN VVFDAALNPA DATA SEQUENCE KSADLAKSLS HKQLLMSPGQ STSTTFPADA PAGEYTFYCE PHRGAGMVGK DATA SEQUENCE ITVAG 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 E HA 0.000 4.230 4.350 -0.201 0.000 0.291 1 E C 0.000 176.457 176.600 -0.239 0.000 1.382 1 E CA 0.000 56.281 56.400 -0.199 0.000 0.976 1 E CB 0.000 29.532 29.700 -0.281 0.000 0.812 2 T N 3.867 118.204 114.554 -0.361 0.000 2.807 2 T HA 0.779 5.267 4.350 -0.137 -0.219 0.279 2 T C -0.661 173.766 174.700 -0.455 0.000 0.993 2 T CA -0.554 61.387 62.100 -0.264 0.000 0.970 2 T CB 0.947 69.724 68.868 -0.152 0.000 0.950 2 T HN 0.317 8.328 8.240 -0.382 0.000 0.441 3 Y N 6.195 126.433 120.300 -0.104 0.000 2.468 3 Y HA 0.243 4.742 4.550 -0.084 0.000 0.342 3 Y C -0.763 175.051 175.900 -0.143 0.000 1.021 3 Y CA -1.587 56.447 58.100 -0.111 0.000 1.079 3 Y CB 3.914 42.300 38.460 -0.123 0.000 1.226 3 Y HN 0.638 8.953 8.280 0.058 0.000 0.460 4 T N 4.559 119.132 114.554 0.031 0.000 2.779 4 T HA 0.509 4.983 4.350 -0.087 -0.176 0.280 4 T C -0.628 174.064 174.700 -0.013 0.000 0.987 4 T CA -0.753 61.329 62.100 -0.031 0.000 0.966 4 T CB 1.037 69.899 68.868 -0.011 0.000 0.933 4 T HN 0.162 8.440 8.240 0.063 0.000 0.442 5 V N 7.880 127.754 119.914 -0.066 0.000 2.409 5 V HA 0.148 4.457 4.120 0.098 -0.131 0.291 5 V C -1.382 174.816 176.094 0.173 0.000 1.020 5 V CA -1.550 60.791 62.300 0.067 0.000 0.848 5 V CB 1.888 33.753 31.823 0.069 0.000 0.990 5 V HN 0.957 9.047 8.190 -0.167 0.000 0.430 6 K N 6.742 127.243 120.400 0.168 0.000 2.249 6 K HA 0.242 4.803 4.320 0.138 -0.159 0.280 6 K C -0.607 176.087 176.600 0.156 0.000 1.033 6 K CA -0.514 55.859 56.287 0.144 0.000 0.946 6 K CB 1.097 33.648 32.500 0.084 0.000 1.005 6 K HN 0.261 8.599 8.250 0.147 0.000 0.469 7 L N 3.141 124.412 121.223 0.081 0.000 2.282 7 L HA -0.002 4.177 4.340 -0.269 0.000 0.287 7 L C -0.680 175.979 176.870 -0.351 0.000 1.075 7 L CA -0.616 54.102 54.840 -0.203 0.000 0.839 7 L CB -0.835 41.145 42.059 -0.131 0.000 1.219 7 L HN 0.231 8.526 8.230 0.108 0.000 0.434 8 G N 3.513 112.079 108.800 -0.390 0.000 3.190 8 G HA2 -0.348 3.790 3.960 -0.035 0.000 0.686 8 G HA3 -0.348 3.694 3.960 -0.177 -0.189 0.686 8 G C -1.183 173.684 174.900 -0.056 0.000 1.033 8 G CA -0.563 44.445 45.100 -0.154 0.000 0.797 8 G HN -0.006 8.010 8.290 -0.457 0.000 0.567 9 S N 1.050 116.724 115.700 -0.043 0.000 2.624 9 S HA 0.004 4.604 4.470 0.004 -0.128 0.263 9 S C 1.611 176.213 174.600 0.004 0.000 1.287 9 S CA -0.456 57.739 58.200 -0.009 0.000 0.990 9 S CB 2.573 65.768 63.200 -0.009 0.000 0.950 9 S HN -0.254 8.021 8.310 -0.059 0.000 0.561 10 D N 1.274 121.682 120.400 0.012 0.000 2.310 10 D HA -0.069 4.582 4.640 0.018 0.000 0.212 10 D C 0.917 177.223 176.300 0.009 0.000 0.965 10 D CA 2.713 56.721 54.000 0.015 0.000 0.879 10 D CB -0.385 40.425 40.800 0.016 0.000 0.921 10 D HN 0.012 8.581 8.370 0.015 -0.190 0.510 11 K N -2.713 117.689 120.400 0.004 0.000 2.417 11 K HA 0.076 4.397 4.320 0.002 0.000 0.196 11 K C 0.442 177.039 176.600 -0.006 0.000 1.023 11 K CA -0.937 55.350 56.287 -0.000 0.000 1.122 11 K CB -0.225 32.274 32.500 -0.002 0.000 0.850 11 K HN -0.737 7.485 8.250 0.003 0.029 0.521 12 G N -1.102 107.694 108.800 -0.006 0.000 2.137 12 G HA2 -0.424 3.530 3.960 -0.011 0.000 0.237 12 G HA3 -0.424 3.534 3.960 -0.004 0.000 0.237 12 G C -0.474 174.406 174.900 -0.032 0.000 1.002 12 G CA 0.452 45.545 45.100 -0.012 0.000 0.702 12 G HN -0.162 7.951 8.290 -0.002 0.175 0.515 13 L N -0.059 121.141 121.223 -0.039 0.000 2.395 13 L HA 0.103 4.407 4.340 -0.061 0.000 0.269 13 L C 0.925 177.736 176.870 -0.099 0.000 1.133 13 L CA -0.747 54.057 54.840 -0.059 0.000 0.812 13 L CB 0.980 43.013 42.059 -0.043 0.000 1.125 13 L HN -0.573 7.639 8.230 -0.030 0.000 0.452 14 L N 3.740 124.883 121.223 -0.133 0.000 2.437 14 L HA -0.053 4.150 4.340 -0.229 0.000 0.243 14 L C -1.200 175.556 176.870 -0.190 0.000 1.346 14 L CA -0.090 54.628 54.840 -0.205 0.000 1.233 14 L CB -1.993 39.909 42.059 -0.261 0.000 1.436 14 L HN 0.350 8.510 8.230 -0.117 0.000 0.416 15 V N -7.235 112.552 119.914 -0.212 0.000 3.102 15 V HA 0.416 4.415 4.120 -0.201 0.000 0.312 15 V C -1.536 174.380 176.094 -0.296 0.000 1.135 15 V CA -3.917 58.266 62.300 -0.194 0.000 1.022 15 V CB 3.531 35.320 31.823 -0.058 0.000 1.056 15 V HN -0.510 7.507 8.190 -0.203 0.051 0.436 16 F N 0.088 120.040 119.950 0.004 0.000 2.412 16 F HA 0.364 5.106 4.527 0.070 -0.173 0.348 16 F C 0.148 175.984 175.800 0.061 0.000 1.102 16 F CA 0.344 58.388 58.000 0.072 0.000 1.196 16 F CB 0.974 40.078 39.000 0.174 0.000 1.144 16 F HN 0.374 8.670 8.300 -0.007 0.000 0.541 17 E N 3.701 124.042 120.200 0.235 0.000 2.235 17 E HA 0.428 4.858 4.350 0.133 0.000 0.252 17 E C -2.164 174.522 176.600 0.143 0.000 0.886 17 E CA -3.989 52.498 56.400 0.145 0.000 0.767 17 E CB 2.817 32.565 29.700 0.080 0.000 1.205 17 E HN 0.378 8.887 8.360 0.248 0.000 0.421 18 P HA 0.202 4.683 4.420 0.101 0.000 0.276 18 P C -1.811 175.597 177.300 0.180 0.000 1.252 18 P CA -0.055 63.117 63.100 0.119 0.000 0.802 18 P CB 1.529 33.273 31.700 0.075 0.000 1.035 19 A N -2.280 120.628 122.820 0.147 0.000 2.147 19 A HA 0.009 4.473 4.320 0.241 0.000 0.211 19 A C -0.596 177.036 177.584 0.081 0.000 1.160 19 A CA 1.342 53.470 52.037 0.152 0.000 0.781 19 A CB 0.412 19.478 19.000 0.110 0.000 0.842 19 A HN 0.270 8.485 8.150 0.107 0.000 0.475 20 K N -2.224 118.218 120.400 0.069 0.000 2.443 20 K HA 0.903 5.501 4.320 0.060 -0.242 0.252 20 K C -1.279 175.332 176.600 0.018 0.000 0.933 20 K CA -1.633 54.681 56.287 0.045 0.000 0.792 20 K CB 2.869 35.382 32.500 0.021 0.000 1.185 20 K HN -0.620 7.670 8.250 0.067 0.000 0.425 21 L N 4.734 125.953 121.223 -0.006 0.000 2.445 21 L HA 0.428 4.685 4.340 -0.138 0.000 0.262 21 L C -2.256 174.518 176.870 -0.161 0.000 0.974 21 L CA -0.801 53.966 54.840 -0.120 0.000 0.822 21 L CB 4.355 46.315 42.059 -0.165 0.000 1.339 21 L HN 0.213 8.459 8.230 0.027 0.000 0.409 22 T N 7.168 121.583 114.554 -0.232 0.000 2.779 22 T HA 0.816 5.272 4.350 -0.174 -0.211 0.280 22 T C -0.545 173.947 174.700 -0.347 0.000 0.987 22 T CA -0.420 61.551 62.100 -0.215 0.000 0.966 22 T CB 0.437 69.228 68.868 -0.128 0.000 0.933 22 T HN -0.010 8.077 8.240 -0.255 0.000 0.442 23 I N 1.043 121.414 120.570 -0.331 0.000 3.322 23 I HA 0.592 4.570 4.170 -0.322 0.000 0.313 23 I C -2.610 173.385 176.117 -0.204 0.000 1.129 23 I CA -2.536 58.562 61.300 -0.337 0.000 0.963 23 I CB 4.433 42.155 38.000 -0.464 0.000 1.273 23 I HN 0.875 8.911 8.210 -0.289 0.000 0.473 24 K N -0.604 119.719 120.400 -0.127 0.000 2.166 24 K HA 0.962 5.439 4.320 -0.076 -0.203 0.245 24 K C -1.950 174.595 176.600 -0.090 0.000 0.967 24 K CA -3.888 52.352 56.287 -0.079 0.000 0.863 24 K CB 0.980 33.470 32.500 -0.018 0.000 1.107 24 K HN 0.094 8.656 8.250 -0.079 -0.359 0.436 25 P HA -0.279 4.152 4.420 0.019 0.000 0.265 25 P C 0.344 177.658 177.300 0.023 0.000 1.193 25 P CA 1.266 64.371 63.100 0.009 0.000 0.765 25 P CB -0.245 31.475 31.700 0.033 0.000 0.823 26 G N 4.092 112.929 108.800 0.061 0.000 2.199 26 G HA2 -0.457 3.524 3.960 0.035 0.000 0.254 26 G HA3 -0.457 3.680 3.960 0.060 -0.141 0.254 26 G C -0.335 174.597 174.900 0.052 0.000 0.982 26 G CA -0.023 45.108 45.100 0.053 0.000 0.632 26 G HN -0.009 8.343 8.290 0.104 0.000 0.529 27 D N 2.488 122.913 120.400 0.041 0.000 2.344 27 D HA 0.232 4.980 4.640 0.045 -0.081 0.244 27 D C -1.040 175.317 176.300 0.094 0.000 1.134 27 D CA 0.611 54.642 54.000 0.051 0.000 0.930 27 D CB 1.268 42.108 40.800 0.068 0.000 1.175 27 D HN -0.445 7.869 8.370 0.012 0.063 0.437 28 T N 2.684 117.287 114.554 0.081 0.000 2.797 28 T HA 0.501 5.105 4.350 0.137 -0.172 0.279 28 T C -0.842 173.899 174.700 0.067 0.000 0.991 28 T CA -0.127 62.024 62.100 0.086 0.000 0.979 28 T CB 1.430 70.316 68.868 0.030 0.000 0.943 28 T HN 0.169 8.442 8.240 0.056 0.000 0.444 29 V N 6.750 126.689 119.914 0.043 0.000 2.347 29 V HA 0.464 4.693 4.120 -0.120 -0.180 0.280 29 V C -1.701 174.207 176.094 -0.310 0.000 1.021 29 V CA -1.502 60.697 62.300 -0.168 0.000 0.847 29 V CB 1.003 32.647 31.823 -0.299 0.000 0.990 29 V HN 0.885 9.149 8.190 0.123 0.000 0.444 30 E N 7.707 127.739 120.200 -0.280 0.000 2.200 30 E HA 0.368 4.784 4.350 -0.109 -0.131 0.283 30 E C -1.544 174.861 176.600 -0.326 0.000 1.015 30 E CA -1.550 54.730 56.400 -0.200 0.000 0.819 30 E CB 2.324 31.975 29.700 -0.083 0.000 1.081 30 E HN 0.493 8.728 8.360 -0.210 0.000 0.397 31 F N 5.602 125.579 119.950 0.045 0.000 2.361 31 F HA 0.514 5.299 4.527 0.103 -0.196 0.364 31 F C -1.062 174.776 175.800 0.064 0.000 1.120 31 F CA -1.221 56.826 58.000 0.078 0.000 1.102 31 F CB 1.615 40.675 39.000 0.100 0.000 1.183 31 F HN 0.895 9.299 8.300 0.173 0.000 0.476 32 L N 4.548 125.898 121.223 0.212 0.000 2.280 32 L HA 0.407 4.820 4.340 0.121 0.000 0.287 32 L C -1.678 175.282 176.870 0.150 0.000 1.023 32 L CA -1.571 53.352 54.840 0.138 0.000 0.819 32 L CB 2.846 44.955 42.059 0.084 0.000 1.212 32 L HN 0.619 8.974 8.230 0.209 0.000 0.420 33 N N 7.189 125.975 118.700 0.144 0.000 2.438 33 N HA -0.150 4.713 4.740 0.205 0.000 0.267 33 N C -0.891 174.697 175.510 0.130 0.000 1.222 33 N CA 0.891 54.040 53.050 0.166 0.000 0.930 33 N CB 0.744 39.323 38.487 0.155 0.000 1.083 33 N HN 0.426 8.883 8.380 0.129 0.000 0.476 34 N N 7.880 126.660 118.700 0.133 0.000 2.724 34 N HA 0.354 5.141 4.740 0.078 0.000 0.226 34 N C -0.556 175.009 175.510 0.093 0.000 1.030 34 N CA 0.973 54.078 53.050 0.091 0.000 1.038 34 N CB 2.664 41.190 38.487 0.065 0.000 1.475 34 N HN -0.039 8.435 8.380 0.157 0.000 0.472 35 K N -1.463 119.009 120.400 0.120 0.000 2.512 35 K HA 0.284 4.654 4.320 0.083 0.000 0.263 35 K C -1.254 175.454 176.600 0.180 0.000 0.966 35 K CA -0.964 55.387 56.287 0.106 0.000 0.851 35 K CB 3.823 36.355 32.500 0.055 0.000 1.395 35 K HN -0.433 7.899 8.250 0.137 0.000 0.440 36 V N -4.635 115.327 119.914 0.080 0.000 5.616 36 V HA -0.359 3.756 4.120 -0.009 0.000 0.301 36 V C -2.522 173.511 176.094 -0.100 0.000 0.564 36 V CA 0.377 62.688 62.300 0.018 0.000 0.653 36 V CB -2.359 29.452 31.823 -0.020 0.000 0.372 36 V HN 0.425 8.645 8.190 0.049 0.000 1.029 37 P HA 0.311 4.239 4.420 -0.821 0.000 0.274 37 P C -1.967 175.211 177.300 -0.203 0.000 1.256 37 P CA -1.212 61.688 63.100 -0.335 0.000 0.795 37 P CB -0.180 31.468 31.700 -0.086 0.000 1.038 38 P HA 0.386 4.851 4.420 -0.182 -0.155 0.282 38 P C -1.764 175.315 177.300 -0.367 0.000 1.259 38 P CA -0.628 62.338 63.100 -0.223 0.000 0.826 38 P CB 2.449 34.089 31.700 -0.100 0.000 1.064 39 H N -1.898 117.214 119.070 0.069 0.000 2.895 39 H HA 0.513 5.103 4.556 0.057 0.000 0.373 39 H C -1.039 174.322 175.328 0.056 0.000 1.174 39 H CA -0.843 55.248 56.048 0.073 0.000 1.144 39 H CB 5.042 34.863 29.762 0.098 0.000 1.793 39 H HN -0.165 8.130 8.280 0.025 0.000 0.551 40 N N -0.138 118.679 118.700 0.195 0.000 3.038 40 N HA 0.119 4.940 4.740 0.135 0.000 0.307 40 N C -2.042 173.543 175.510 0.125 0.000 1.441 40 N CA -1.289 51.841 53.050 0.135 0.000 0.772 40 N CB 2.564 41.102 38.487 0.085 0.000 1.651 40 N HN -0.061 8.436 8.380 0.195 0.000 0.593 41 V N -1.751 118.175 119.914 0.020 0.000 2.445 41 V HA 0.174 4.377 4.120 -0.067 -0.123 0.283 41 V C -1.836 174.147 176.094 -0.186 0.000 1.014 41 V CA -0.237 61.978 62.300 -0.143 0.000 0.852 41 V CB 1.254 32.785 31.823 -0.486 0.000 1.021 41 V HN -0.049 8.160 8.190 0.032 0.000 0.435 42 V N 7.488 127.212 119.914 -0.316 0.000 2.409 42 V HA 0.245 4.253 4.120 -0.187 0.000 0.291 42 V C -1.479 174.259 176.094 -0.593 0.000 1.020 42 V CA -1.314 60.751 62.300 -0.391 0.000 0.848 42 V CB 1.714 33.287 31.823 -0.417 0.000 0.990 42 V HN 0.582 8.556 8.190 -0.359 0.000 0.430 43 F N 7.203 126.989 119.950 -0.272 0.000 2.396 43 F HA 0.037 4.673 4.527 -0.040 -0.134 0.343 43 F C -0.004 175.750 175.800 -0.076 0.000 1.104 43 F CA 0.565 58.498 58.000 -0.112 0.000 1.161 43 F CB 1.526 40.501 39.000 -0.041 0.000 1.146 43 F HN 0.255 8.657 8.300 0.170 0.000 0.522 44 D N 3.630 124.121 120.400 0.153 0.000 2.351 44 D HA -0.092 4.679 4.640 0.220 0.000 0.251 44 D C -0.084 176.316 176.300 0.166 0.000 1.137 44 D CA 0.187 54.310 54.000 0.206 0.000 0.879 44 D CB 1.829 42.788 40.800 0.265 0.000 1.181 44 D HN -0.123 8.344 8.370 0.163 0.000 0.448 45 A N 5.174 128.069 122.820 0.125 0.000 2.066 45 A HA -0.140 4.227 4.320 0.079 0.000 0.218 45 A C 0.239 177.858 177.584 0.058 0.000 1.157 45 A CA 1.980 54.065 52.037 0.081 0.000 0.670 45 A CB 0.304 19.341 19.000 0.061 0.000 0.804 45 A HN 0.518 8.746 8.150 0.129 0.000 0.453 46 A N -3.390 119.469 122.820 0.064 0.000 1.956 46 A HA -0.000 4.335 4.320 0.025 0.000 0.212 46 A C 0.608 178.208 177.584 0.027 0.000 1.188 46 A CA 1.240 53.299 52.037 0.038 0.000 0.675 46 A CB 0.631 19.653 19.000 0.038 0.000 0.845 46 A HN -0.339 8.117 8.150 0.084 -0.257 0.455 47 L N -0.140 121.114 121.223 0.052 0.000 2.990 47 L HA 0.205 4.551 4.340 0.011 0.000 0.231 47 L C -2.138 174.738 176.870 0.011 0.000 1.341 47 L CA -1.456 53.407 54.840 0.038 0.000 1.208 47 L CB -1.705 40.397 42.059 0.071 0.000 1.571 47 L HN -0.612 7.886 8.230 0.083 -0.219 0.453 48 N N -2.808 115.850 118.700 -0.070 0.000 2.380 48 N HA 0.773 5.460 4.740 -0.434 -0.207 0.290 48 N C -0.872 174.468 175.510 -0.283 0.000 1.236 48 N CA -2.838 50.032 53.050 -0.299 0.000 0.780 48 N CB 1.044 39.373 38.487 -0.264 0.000 1.438 48 N HN -0.896 7.379 8.380 -0.048 0.075 0.491 49 P HA -0.179 4.150 4.420 -0.151 0.000 0.220 49 P C -0.979 176.258 177.300 -0.105 0.000 1.148 49 P CA 2.323 65.303 63.100 -0.201 0.000 0.803 49 P CB -0.150 31.445 31.700 -0.175 0.000 0.782 50 A N -5.059 117.703 122.820 -0.097 0.000 2.238 50 A HA 0.030 4.332 4.320 -0.029 0.000 0.210 50 A C -1.027 176.537 177.584 -0.032 0.000 1.179 50 A CA -0.613 51.400 52.037 -0.041 0.000 0.827 50 A CB 0.647 19.637 19.000 -0.016 0.000 0.856 50 A HN -0.620 7.563 8.150 -0.133 -0.113 0.488 51 K N -3.325 117.049 120.400 -0.044 0.000 3.177 51 K HA -0.499 3.908 4.320 -0.020 -0.099 0.266 51 K C -1.418 175.177 176.600 -0.008 0.000 0.937 51 K CA 0.797 57.072 56.287 -0.021 0.000 0.702 51 K CB -3.071 29.421 32.500 -0.013 0.000 1.365 51 K HN -0.414 7.668 8.250 -0.068 0.128 0.466 52 S N -1.528 114.167 115.700 -0.008 0.000 2.429 52 S HA 0.249 4.718 4.470 -0.001 0.000 0.302 52 S C 0.039 174.643 174.600 0.006 0.000 1.115 52 S CA -1.349 56.850 58.200 -0.001 0.000 1.095 52 S CB 1.066 64.265 63.200 -0.002 0.000 0.987 52 S HN -0.544 8.064 8.310 -0.015 -0.307 0.474 53 A N 8.008 130.832 122.820 0.007 0.000 1.898 53 A HA -0.284 4.047 4.320 0.019 0.000 0.216 53 A C 1.277 178.858 177.584 -0.006 0.000 1.181 53 A CA 3.189 55.232 52.037 0.009 0.000 0.620 53 A CB -0.409 18.597 19.000 0.010 0.000 0.819 53 A HN 0.820 8.973 8.150 0.005 0.000 0.442 54 D N -0.667 119.725 120.400 -0.013 0.000 2.106 54 D HA -0.281 4.342 4.640 -0.029 0.000 0.191 54 D C 2.065 178.336 176.300 -0.048 0.000 0.997 54 D CA 3.035 57.018 54.000 -0.028 0.000 0.834 54 D CB -0.411 40.374 40.800 -0.024 0.000 0.956 54 D HN -0.121 8.243 8.370 -0.009 0.000 0.448 55 L N -0.221 120.979 121.223 -0.039 0.000 1.989 55 L HA -0.295 3.992 4.340 -0.088 0.000 0.211 55 L C 1.491 178.299 176.870 -0.103 0.000 1.071 55 L CA 2.808 57.611 54.840 -0.061 0.000 0.749 55 L CB -0.375 41.681 42.059 -0.004 0.000 0.890 55 L HN -0.659 7.557 8.230 -0.023 0.000 0.431 56 A N -2.220 120.579 122.820 -0.036 0.000 1.917 56 A HA -0.463 3.848 4.320 -0.016 0.000 0.219 56 A C 1.801 179.346 177.584 -0.065 0.000 1.182 56 A CA 3.322 55.354 52.037 -0.008 0.000 0.633 56 A CB -0.688 18.360 19.000 0.081 0.000 0.819 56 A HN -0.456 7.692 8.150 -0.005 0.000 0.448 57 K N -2.729 117.633 120.400 -0.064 0.000 2.057 57 K HA -0.325 3.958 4.320 -0.061 0.000 0.207 57 K C 2.735 179.248 176.600 -0.145 0.000 1.049 57 K CA 3.196 59.437 56.287 -0.078 0.000 0.931 57 K CB 0.027 32.496 32.500 -0.051 0.000 0.714 57 K HN -0.240 7.982 8.250 -0.048 0.000 0.440 58 S N -0.232 115.366 115.700 -0.170 0.000 2.423 58 S HA -0.158 4.209 4.470 -0.173 0.000 0.231 58 S C 1.559 175.954 174.600 -0.341 0.000 1.014 58 S CA 2.638 60.711 58.200 -0.212 0.000 0.965 58 S CB -0.405 62.684 63.200 -0.185 0.000 0.785 58 S HN -0.475 7.746 8.310 -0.149 0.000 0.495 59 L N -2.343 118.599 121.223 -0.469 0.000 2.446 59 L HA 0.069 3.980 4.340 -0.716 0.000 0.219 59 L C -0.051 176.453 176.870 -0.609 0.000 1.116 59 L CA -0.181 54.210 54.840 -0.748 0.000 0.844 59 L CB 0.393 41.621 42.059 -1.386 0.000 0.970 59 L HN -0.716 7.139 8.230 -0.416 0.125 0.457 60 S N -2.180 113.278 115.700 -0.403 0.000 2.632 60 S HA 0.075 4.573 4.470 -0.110 -0.094 0.271 60 S C -0.899 173.333 174.600 -0.613 0.000 1.260 60 S CA -0.012 58.014 58.200 -0.290 0.000 1.010 60 S CB 1.345 64.490 63.200 -0.092 0.000 0.965 60 S HN -0.808 7.149 8.310 -0.335 0.152 0.534 61 H N 2.224 121.283 119.070 -0.018 0.000 2.953 61 H HA 0.344 4.896 4.556 -0.007 0.000 0.290 61 H C -0.264 175.056 175.328 -0.014 0.000 1.113 61 H CA -0.744 55.294 56.048 -0.015 0.000 1.454 61 H CB 1.067 30.823 29.762 -0.011 0.000 1.525 61 H HN 0.531 8.744 8.280 -0.112 0.000 0.505 62 K N 2.176 122.616 120.400 0.066 0.000 2.228 62 K HA -0.088 4.254 4.320 0.036 0.000 0.202 62 K C 0.211 176.844 176.600 0.055 0.000 1.051 62 K CA 1.093 57.406 56.287 0.045 0.000 0.960 62 K CB 0.290 32.805 32.500 0.026 0.000 0.743 62 K HN 0.358 8.638 8.250 0.050 0.000 0.458 63 Q N -0.495 119.346 119.800 0.067 0.000 2.337 63 Q HA -0.199 4.165 4.340 0.040 0.000 0.270 63 Q C -0.785 175.248 176.000 0.055 0.000 1.002 63 Q CA -0.105 55.730 55.803 0.052 0.000 0.888 63 Q CB 0.585 29.354 28.738 0.051 0.000 1.222 63 Q HN -0.312 8.007 8.270 0.083 0.000 0.400 64 L N 3.204 124.449 121.223 0.037 0.000 2.453 64 L HA -0.163 4.340 4.340 0.048 -0.134 0.272 64 L C 0.394 177.288 176.870 0.041 0.000 1.182 64 L CA 0.215 55.076 54.840 0.035 0.000 0.858 64 L CB 0.468 42.531 42.059 0.007 0.000 1.120 64 L HN 0.113 8.360 8.230 0.028 0.000 0.474 65 L N 2.895 124.155 121.223 0.062 0.000 2.265 65 L HA 0.103 4.473 4.340 0.050 0.000 0.288 65 L C -0.415 176.481 176.870 0.045 0.000 1.058 65 L CA -0.280 54.599 54.840 0.064 0.000 0.809 65 L CB -0.088 42.033 42.059 0.103 0.000 1.179 65 L HN 0.617 8.897 8.230 0.083 0.000 0.429 66 M N 3.094 122.711 119.600 0.029 0.000 2.545 66 M HA 0.043 4.520 4.480 -0.005 0.000 0.264 66 M C 0.333 176.642 176.300 0.015 0.000 1.155 66 M CA 0.416 55.721 55.300 0.010 0.000 1.162 66 M CB 0.677 33.281 32.600 0.007 0.000 1.330 66 M HN 0.119 8.671 8.290 0.030 -0.244 0.479 67 S N -0.465 115.252 115.700 0.029 0.000 2.503 67 S HA 0.544 5.028 4.470 0.024 0.000 0.301 67 S C -2.445 172.183 174.600 0.046 0.000 1.087 67 S CA -2.266 55.951 58.200 0.030 0.000 1.042 67 S CB 0.080 63.295 63.200 0.024 0.000 1.043 67 S HN -0.200 8.461 8.310 0.034 -0.332 0.489 68 P HA -0.349 4.232 4.420 0.077 -0.115 0.271 68 P C 0.559 177.888 177.300 0.049 0.000 1.216 68 P CA 0.320 63.455 63.100 0.058 0.000 0.776 68 P CB -0.044 31.686 31.700 0.049 0.000 0.881 69 G N 3.825 112.658 108.800 0.055 0.000 2.241 69 G HA2 -0.464 3.517 3.960 0.036 0.000 0.244 69 G HA3 -0.464 3.522 3.960 0.044 0.000 0.244 69 G C -0.243 174.683 174.900 0.044 0.000 0.998 69 G CA -0.292 44.835 45.100 0.044 0.000 0.621 69 G HN 0.621 8.846 8.290 0.067 0.105 0.519 70 Q N 1.505 121.334 119.800 0.049 0.000 2.395 70 Q HA -0.020 4.340 4.340 0.033 0.000 0.271 70 Q C -1.063 174.971 176.000 0.056 0.000 1.026 70 Q CA 1.011 56.841 55.803 0.045 0.000 0.900 70 Q CB 1.105 29.871 28.738 0.047 0.000 1.266 70 Q HN -0.483 7.751 8.270 0.053 0.068 0.430 71 S N 0.213 115.936 115.700 0.038 0.000 2.588 71 S HA 1.009 5.685 4.470 0.077 -0.160 0.275 71 S C -1.261 173.337 174.600 -0.003 0.000 1.130 71 S CA -1.547 56.679 58.200 0.044 0.000 0.855 71 S CB 3.949 67.172 63.200 0.038 0.000 1.116 71 S HN 0.070 8.395 8.310 0.024 0.000 0.472 72 T N 0.210 114.755 114.554 -0.014 0.000 2.896 72 T HA 0.429 4.676 4.350 -0.173 0.000 0.297 72 T C -2.430 172.232 174.700 -0.063 0.000 1.108 72 T CA -2.099 59.893 62.100 -0.181 0.000 1.004 72 T CB 1.646 70.193 68.868 -0.536 0.000 1.159 72 T HN 0.133 8.410 8.240 0.062 0.000 0.499 73 S N 3.262 118.911 115.700 -0.085 0.000 2.548 73 S HA 0.759 5.475 4.470 0.157 -0.152 0.286 73 S C -0.505 174.263 174.600 0.279 0.000 1.098 73 S CA -1.025 57.236 58.200 0.102 0.000 0.930 73 S CB 3.422 66.646 63.200 0.039 0.000 1.070 73 S HN -0.136 8.080 8.310 -0.155 0.000 0.480 74 T N 5.312 120.058 114.554 0.319 0.000 2.815 74 T HA 0.312 4.765 4.350 0.172 0.000 0.289 74 T C -1.046 173.722 174.700 0.113 0.000 1.000 74 T CA -0.196 62.031 62.100 0.212 0.000 0.958 74 T CB 2.371 71.355 68.868 0.193 0.000 0.944 74 T HN 0.670 9.068 8.240 0.264 0.000 0.442 75 T N 9.110 123.686 114.554 0.036 0.000 2.733 75 T HA 0.233 4.800 4.350 0.135 -0.136 0.294 75 T C -0.666 174.038 174.700 0.006 0.000 0.956 75 T CA 0.091 62.230 62.100 0.066 0.000 0.987 75 T CB 0.368 69.256 68.868 0.032 0.000 0.920 75 T HN 0.371 8.615 8.240 0.008 0.000 0.470 76 F N 8.031 127.912 119.950 -0.115 0.000 2.471 76 F HA 0.086 4.492 4.527 -0.201 0.000 0.353 76 F C -1.604 174.135 175.800 -0.102 0.000 1.113 76 F CA -0.737 57.167 58.000 -0.159 0.000 1.262 76 F CB 0.629 39.507 39.000 -0.204 0.000 1.146 76 F HN 0.293 8.856 8.300 0.438 0.000 0.578 77 P HA -0.020 4.396 4.420 -0.007 0.000 0.270 77 P C -0.461 176.869 177.300 0.051 0.000 1.223 77 P CA -0.163 62.942 63.100 0.007 0.000 0.785 77 P CB 0.628 32.316 31.700 -0.020 0.000 0.923 78 A N -0.589 122.250 122.820 0.031 0.000 2.070 78 A HA -0.207 4.134 4.320 0.036 0.000 0.220 78 A C -0.158 177.448 177.584 0.037 0.000 1.159 78 A CA 2.045 54.101 52.037 0.032 0.000 0.656 78 A CB -0.092 18.919 19.000 0.019 0.000 0.800 78 A HN 0.280 8.441 8.150 0.018 0.000 0.453 79 D N -4.796 115.627 120.400 0.038 0.000 2.559 79 D HA -0.031 4.635 4.640 0.043 0.000 0.234 79 D C -0.563 175.779 176.300 0.069 0.000 1.226 79 D CA -1.575 52.451 54.000 0.044 0.000 0.830 79 D CB -1.166 39.652 40.800 0.030 0.000 1.028 79 D HN -0.410 7.951 8.370 0.033 0.029 0.492 80 A N 1.369 124.247 122.820 0.098 0.000 2.548 80 A HA -0.087 4.332 4.320 0.165 0.000 0.247 80 A C -1.357 176.340 177.584 0.188 0.000 1.067 80 A CA -0.771 51.368 52.037 0.170 0.000 0.757 80 A CB -0.336 18.807 19.000 0.238 0.000 0.996 80 A HN -0.670 7.392 8.150 0.093 0.144 0.504 81 P HA -0.100 4.387 4.420 0.113 0.000 0.268 81 P C -1.354 176.074 177.300 0.213 0.000 1.205 81 P CA -0.428 62.768 63.100 0.161 0.000 0.771 81 P CB 0.722 32.481 31.700 0.099 0.000 0.858 82 A N 0.980 123.877 122.820 0.129 0.000 2.498 82 A HA -0.268 4.274 4.320 0.139 -0.138 0.239 82 A C -0.096 177.553 177.584 0.109 0.000 1.068 82 A CA 0.545 52.652 52.037 0.117 0.000 0.766 82 A CB 0.466 19.503 19.000 0.063 0.000 1.003 82 A HN 0.156 8.362 8.150 0.093 0.000 0.497 83 G N 2.645 111.527 108.800 0.137 0.000 2.293 83 G HA2 -0.194 3.781 3.960 0.026 0.000 0.282 83 G HA3 -0.194 3.805 3.960 0.065 0.000 0.282 83 G C -2.951 172.043 174.900 0.157 0.000 1.299 83 G CA -0.648 44.502 45.100 0.084 0.000 1.018 83 G HN -0.064 8.324 8.290 0.164 0.000 0.478 84 E N 0.241 120.480 120.200 0.066 0.000 2.266 84 E HA 0.476 5.131 4.350 0.246 -0.158 0.277 84 E C -1.016 175.638 176.600 0.090 0.000 1.018 84 E CA -0.489 55.997 56.400 0.143 0.000 0.840 84 E CB 1.559 31.306 29.700 0.079 0.000 1.082 84 E HN 0.001 8.364 8.360 0.005 0.000 0.395 85 Y N 3.166 123.596 120.300 0.217 0.000 2.363 85 Y HA 0.426 5.314 4.550 0.304 -0.156 0.325 85 Y C -0.564 175.546 175.900 0.351 0.000 0.984 85 Y CA -1.476 56.833 58.100 0.348 0.000 1.248 85 Y CB 1.698 40.486 38.460 0.547 0.000 1.116 85 Y HN 0.788 9.393 8.280 0.541 0.000 0.470 86 T N 6.612 121.365 114.554 0.332 0.000 2.845 86 T HA 0.467 5.021 4.350 0.079 -0.157 0.288 86 T C -0.879 173.880 174.700 0.098 0.000 0.980 86 T CA 0.195 62.389 62.100 0.158 0.000 1.071 86 T CB 0.692 69.621 68.868 0.101 0.000 0.941 86 T HN 0.147 8.549 8.240 0.269 0.000 0.487 87 F N 2.712 122.493 119.950 -0.282 0.000 2.629 87 F HA 1.054 5.304 4.527 -0.709 -0.148 0.316 87 F C -3.042 172.578 175.800 -0.301 0.000 1.081 87 F CA -2.706 54.891 58.000 -0.672 0.000 0.954 87 F CB 3.812 41.904 39.000 -1.512 0.000 1.337 87 F HN 0.073 8.042 8.300 -0.551 0.000 0.474 88 Y N -6.145 114.132 120.300 -0.038 0.000 2.656 88 Y HA 0.519 5.333 4.550 0.284 -0.094 0.334 88 Y C -2.549 173.531 175.900 0.300 0.000 1.179 88 Y CA -2.313 55.878 58.100 0.153 0.000 1.050 88 Y CB 1.442 39.936 38.460 0.056 0.000 1.308 88 Y HN 0.375 8.263 8.280 -0.654 0.000 0.456 89 C N 2.256 121.880 119.300 0.539 0.000 2.285 89 C HA 0.528 5.431 4.460 0.296 -0.265 0.335 89 C C 0.851 176.028 174.990 0.313 0.000 1.267 89 C CA -1.967 57.255 59.018 0.340 0.000 1.762 89 C CB 0.569 28.439 27.740 0.218 0.000 2.365 89 C HN 0.239 8.780 8.230 0.518 0.000 0.527 90 E N 6.885 127.238 120.200 0.254 0.000 2.038 90 E HA -0.310 4.199 4.350 0.265 0.000 0.195 90 E C 0.159 176.773 176.600 0.023 0.000 1.000 90 E CA 4.775 61.286 56.400 0.185 0.000 0.803 90 E CB -1.782 28.007 29.700 0.149 0.000 0.750 90 E HN 0.173 8.967 8.360 0.208 -0.309 0.448 91 P HA -0.140 4.164 4.420 -0.193 0.000 0.216 91 P C 0.361 177.493 177.300 -0.281 0.000 1.150 91 P CA 2.004 64.925 63.100 -0.299 0.000 0.837 91 P CB -0.115 31.217 31.700 -0.613 0.000 0.786 92 H N -5.676 113.428 119.070 0.056 0.000 2.592 92 H HA 0.284 4.849 4.556 0.015 0.000 0.279 92 H C 1.090 176.429 175.328 0.018 0.000 1.089 92 H CA -1.030 55.036 56.048 0.030 0.000 1.150 92 H CB 0.560 30.346 29.762 0.040 0.000 1.575 92 H HN -0.510 7.705 8.280 -0.080 0.017 0.547 93 R N 2.167 122.729 120.500 0.104 0.000 2.091 93 R HA -0.270 4.119 4.340 0.081 0.000 0.238 93 R C 1.934 178.235 176.300 0.002 0.000 1.136 93 R CA 4.075 60.200 56.100 0.041 0.000 0.959 93 R CB -0.080 30.172 30.300 -0.081 0.000 0.856 93 R HN -0.463 7.856 8.270 0.080 0.000 0.437 94 G N -1.776 107.025 108.800 0.002 0.000 2.443 94 G HA2 -0.184 3.772 3.960 -0.006 0.000 0.219 94 G HA3 -0.184 3.760 3.960 -0.026 0.000 0.219 94 G C 0.018 174.925 174.900 0.011 0.000 1.131 94 G CA 0.715 45.811 45.100 -0.006 0.000 0.775 94 G HN 0.479 8.773 8.290 0.008 0.000 0.547 95 A N 0.106 122.950 122.820 0.040 0.000 2.208 95 A HA 0.189 4.519 4.320 0.016 0.000 0.209 95 A C 0.219 177.808 177.584 0.008 0.000 1.161 95 A CA -0.359 51.694 52.037 0.028 0.000 0.782 95 A CB 0.152 19.178 19.000 0.044 0.000 0.816 95 A HN -0.682 7.393 8.150 0.069 0.116 0.477 96 G N -3.007 105.801 108.800 0.013 0.000 2.175 96 G HA2 -0.202 3.756 3.960 -0.004 0.000 0.182 96 G HA3 -0.202 3.759 3.960 0.002 0.000 0.182 96 G C -0.588 174.318 174.900 0.010 0.000 1.003 96 G CA -0.419 44.684 45.100 0.004 0.000 0.666 96 G HN -0.474 7.665 8.290 0.023 0.165 0.506 97 M N 3.877 123.487 119.600 0.017 0.000 3.011 97 M HA 0.016 4.438 4.480 -0.097 0.000 0.292 97 M C -2.420 173.978 176.300 0.163 0.000 1.440 97 M CA 0.731 56.006 55.300 -0.041 0.000 1.552 97 M CB -0.756 31.765 32.600 -0.131 0.000 1.187 97 M HN -0.507 7.807 8.290 0.040 0.000 0.520 98 V N 3.811 123.855 119.914 0.217 0.000 2.925 98 V HA 0.711 5.098 4.120 0.220 -0.135 0.311 98 V C -0.850 175.224 176.094 -0.033 0.000 1.104 98 V CA -2.230 60.159 62.300 0.149 0.000 0.954 98 V CB 4.281 36.121 31.823 0.028 0.000 1.022 98 V HN -0.457 7.824 8.190 0.151 0.000 0.427 99 G N 2.912 111.295 108.800 -0.695 0.000 2.733 99 G HA2 0.692 3.593 3.960 -1.765 0.000 0.288 99 G HA3 0.692 4.488 3.960 -0.452 -0.107 0.288 99 G C -3.110 171.230 174.900 -0.934 0.000 1.373 99 G CA -0.920 43.549 45.100 -1.051 0.000 0.895 99 G HN 0.454 8.185 8.290 -0.930 0.000 0.479 100 K N 0.587 120.790 120.400 -0.328 0.000 2.553 100 K HA 0.729 5.293 4.320 0.090 -0.190 0.250 100 K C -1.947 174.811 176.600 0.263 0.000 0.953 100 K CA -0.848 55.463 56.287 0.040 0.000 0.800 100 K CB 4.300 36.813 32.500 0.021 0.000 1.243 100 K HN 0.203 8.344 8.250 -0.181 0.000 0.435 101 I N 7.480 128.305 120.570 0.424 0.000 2.359 101 I HA 0.602 5.039 4.170 0.129 -0.190 0.294 101 I C -1.185 175.058 176.117 0.210 0.000 0.987 101 I CA -1.143 60.300 61.300 0.238 0.000 1.225 101 I CB 2.812 40.918 38.000 0.177 0.000 1.366 101 I HN 0.439 8.990 8.210 0.568 0.000 0.466 102 T N 9.925 124.517 114.554 0.064 0.000 2.758 102 T HA 0.422 5.069 4.350 0.183 -0.187 0.285 102 T C -0.904 173.781 174.700 -0.026 0.000 0.981 102 T CA -0.713 61.434 62.100 0.078 0.000 0.965 102 T CB 0.727 69.618 68.868 0.038 0.000 0.927 102 T HN 0.667 8.904 8.240 -0.005 0.000 0.448 103 V N 8.275 128.218 119.914 0.049 0.000 2.432 103 V HA 0.342 4.546 4.120 -0.161 -0.180 0.275 103 V C -1.459 174.643 176.094 0.013 0.000 1.043 103 V CA -0.750 61.526 62.300 -0.040 0.000 0.925 103 V CB 0.099 31.934 31.823 0.020 0.000 0.985 103 V HN 0.396 8.711 8.190 0.209 0.000 0.466 104 A N 7.774 130.577 122.820 -0.029 0.000 2.532 104 A HA 0.538 4.865 4.320 0.011 0.000 0.290 104 A C -2.008 175.569 177.584 -0.012 0.000 1.143 104 A CA -1.740 50.292 52.037 -0.008 0.000 0.728 104 A CB 3.434 22.426 19.000 -0.013 0.000 1.317 104 A HN 0.617 8.728 8.150 -0.065 0.000 0.414 105 G N 0.000 108.800 108.800 -0.000 0.000 5.446 105 G HA2 0.000 nan 3.960 nan 0.000 0.244 105 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 105 G CA 0.000 45.101 45.100 0.001 0.000 0.502 105 G HN 0.000 8.292 8.290 0.004 0.000 0.925