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 2kn7_1_A DATA FIRST_RESID 10 DATA SEQUENCE EKYNPGPQDF LLKMPGVNAK NCRSLMHHVK NIAELAALSQ DELTSILGNA DATA SEQUENCE ANAKQLYDFI HTSFAEV 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 10 E HA 0.000 4.409 4.350 0.099 0.000 0.291 10 E C 0.000 176.660 176.600 0.100 0.000 1.382 10 E CA 0.000 56.489 56.400 0.148 0.000 0.976 10 E CB 0.000 29.896 29.700 0.327 0.000 0.812 11 K N -0.153 120.249 120.400 0.004 0.000 2.476 11 K HA 0.078 4.382 4.320 -0.027 0.000 0.196 11 K C -0.403 176.120 176.600 -0.129 0.000 1.025 11 K CA -0.081 56.157 56.287 -0.082 0.000 1.138 11 K CB 0.424 32.837 32.500 -0.145 0.000 0.860 11 K HN -0.036 8.200 8.250 -0.023 0.000 0.515 12 Y N 0.268 120.581 120.300 0.021 0.000 2.640 12 Y HA -0.171 4.392 4.550 0.021 0.000 0.355 12 Y C -0.750 175.161 175.900 0.019 0.000 1.088 12 Y CA -0.130 57.984 58.100 0.024 0.000 1.443 12 Y CB -1.278 37.204 38.460 0.037 0.000 1.224 12 Y HN -0.492 7.824 8.280 0.233 0.104 0.516 13 N N 5.735 124.493 118.700 0.097 0.000 2.412 13 N HA -0.061 4.711 4.740 0.053 0.000 0.254 13 N C -0.827 174.735 175.510 0.086 0.000 1.232 13 N CA -0.104 52.985 53.050 0.065 0.000 0.880 13 N CB 0.442 38.942 38.487 0.021 0.000 1.076 13 N HN -0.361 8.041 8.380 0.036 0.000 0.458 14 P HA -0.015 4.455 4.420 0.082 0.000 0.258 14 P C -0.686 176.656 177.300 0.071 0.000 1.319 14 P CA 0.062 63.204 63.100 0.071 0.000 0.785 14 P CB 0.279 32.013 31.700 0.056 0.000 1.252 15 G N -0.218 108.611 108.800 0.049 0.000 2.618 15 G HA2 0.110 4.087 3.960 0.028 0.000 0.222 15 G HA3 0.110 4.050 3.960 -0.035 0.000 0.222 15 G C -0.537 174.369 174.900 0.010 0.000 1.520 15 G CA 0.453 45.558 45.100 0.009 0.000 0.930 15 G HN -0.268 7.906 8.290 0.045 0.144 0.547 16 P HA -0.146 4.226 4.420 -0.079 0.000 0.219 16 P C 1.118 178.495 177.300 0.129 0.000 1.150 16 P CA 2.192 65.294 63.100 0.003 0.000 0.814 16 P CB -0.414 31.279 31.700 -0.013 0.000 0.787 17 Q N -1.325 118.551 119.800 0.127 0.000 2.079 17 Q HA -0.379 4.041 4.340 0.132 0.000 0.200 17 Q C 1.854 177.923 176.000 0.115 0.000 0.974 17 Q CA 3.770 59.652 55.803 0.133 0.000 0.840 17 Q CB -0.645 28.186 28.738 0.155 0.000 0.898 17 Q HN -0.546 7.766 8.270 0.108 0.023 0.430 18 D N -0.680 119.799 120.400 0.132 0.000 2.149 18 D HA -0.227 4.455 4.640 0.070 0.000 0.201 18 D C 2.132 178.526 176.300 0.156 0.000 0.972 18 D CA 2.855 56.927 54.000 0.120 0.000 0.835 18 D CB -0.155 40.719 40.800 0.124 0.000 0.966 18 D HN -0.181 8.269 8.370 0.133 0.000 0.476 19 F N -1.394 118.556 119.950 -0.000 0.000 2.192 19 F HA -0.340 4.176 4.527 -0.018 0.000 0.301 19 F C 1.022 176.802 175.800 -0.033 0.000 1.079 19 F CA 3.314 61.309 58.000 -0.010 0.000 1.303 19 F CB 0.022 39.030 39.000 0.014 0.000 1.024 19 F HN -0.473 7.957 8.300 0.377 0.096 0.494 20 L N -4.016 117.285 121.223 0.130 0.000 2.027 20 L HA -0.290 4.072 4.340 0.037 0.000 0.206 20 L C 2.117 178.960 176.870 -0.044 0.000 1.074 20 L CA 2.761 57.624 54.840 0.040 0.000 0.745 20 L CB -0.619 41.475 42.059 0.057 0.000 0.898 20 L HN -0.892 7.325 8.230 0.178 0.121 0.433 21 L N -6.327 114.873 121.223 -0.037 0.000 2.465 21 L HA -0.175 4.123 4.340 -0.070 0.000 0.224 21 L C 1.185 177.980 176.870 -0.126 0.000 1.145 21 L CA 1.470 56.269 54.840 -0.068 0.000 0.834 21 L CB -1.238 40.797 42.059 -0.040 0.000 0.944 21 L HN -0.083 8.070 8.230 0.003 0.079 0.451 22 K N -3.594 116.698 120.400 -0.180 0.000 2.486 22 K HA -0.123 4.072 4.320 -0.208 0.000 0.194 22 K C 0.016 176.352 176.600 -0.440 0.000 1.033 22 K CA -0.265 55.854 56.287 -0.280 0.000 1.004 22 K CB -0.021 32.267 32.500 -0.354 0.000 0.798 22 K HN -0.608 7.371 8.250 -0.150 0.182 0.495 23 M N 0.357 119.705 119.600 -0.419 0.000 2.255 23 M HA 0.292 4.163 4.480 -1.015 0.000 0.336 23 M C -1.016 175.087 176.300 -0.327 0.000 1.135 23 M CA -2.075 52.899 55.300 -0.543 0.000 1.145 23 M CB -1.181 31.220 32.600 -0.332 0.000 1.473 23 M HN -0.645 7.295 8.290 -0.288 0.178 0.462 24 P HA 0.017 4.372 4.420 -0.108 0.000 0.242 24 P C -0.894 176.374 177.300 -0.053 0.000 1.197 24 P CA 0.522 63.557 63.100 -0.109 0.000 0.765 24 P CB 0.201 31.892 31.700 -0.016 0.000 0.936 25 G N -1.731 107.036 108.800 -0.054 0.000 4.379 25 G HA2 0.230 4.181 3.960 -0.015 0.000 0.290 25 G HA3 0.230 4.394 3.960 0.009 -0.199 0.290 25 G C -1.550 173.334 174.900 -0.026 0.000 1.065 25 G CA -0.217 44.872 45.100 -0.018 0.000 0.833 25 G HN 0.113 8.263 8.290 -0.092 0.084 0.512 26 V N -0.049 119.835 119.914 -0.050 0.000 2.841 26 V HA 0.178 4.382 4.120 -0.029 -0.101 0.310 26 V C -2.374 173.691 176.094 -0.047 0.000 1.090 26 V CA -1.114 61.160 62.300 -0.044 0.000 0.930 26 V CB 3.836 35.631 31.823 -0.047 0.000 1.014 26 V HN -0.841 7.307 8.190 -0.070 0.000 0.425 27 N N 3.920 122.596 118.700 -0.039 0.000 2.697 27 N HA 0.265 4.980 4.740 -0.042 0.000 0.272 27 N C -0.487 174.998 175.510 -0.041 0.000 1.381 27 N CA -1.487 51.540 53.050 -0.039 0.000 0.797 27 N CB 2.852 41.318 38.487 -0.034 0.000 1.523 27 N HN 0.482 9.241 8.380 -0.034 -0.399 0.518 28 A N -0.300 122.494 122.820 -0.043 0.000 2.019 28 A HA -0.257 4.027 4.320 -0.060 0.000 0.219 28 A C 1.529 179.076 177.584 -0.062 0.000 1.164 28 A CA 3.371 55.375 52.037 -0.054 0.000 0.644 28 A CB -0.547 18.423 19.000 -0.051 0.000 0.805 28 A HN 0.497 8.623 8.150 -0.039 0.000 0.449 29 K N -3.680 116.690 120.400 -0.050 0.000 2.002 29 K HA -0.289 3.997 4.320 -0.057 0.000 0.209 29 K C 0.863 177.430 176.600 -0.054 0.000 1.048 29 K CA 2.731 58.987 56.287 -0.051 0.000 0.930 29 K CB -0.733 31.743 32.500 -0.040 0.000 0.714 29 K HN 0.241 8.432 8.250 -0.043 0.033 0.438 30 N N -2.511 116.163 118.700 -0.044 0.000 2.336 30 N HA -0.042 4.672 4.740 -0.043 0.000 0.189 30 N C 1.403 176.894 175.510 -0.031 0.000 1.113 30 N CA -0.015 53.012 53.050 -0.038 0.000 0.858 30 N CB -1.504 36.966 38.487 -0.030 0.000 0.970 30 N HN -0.622 7.734 8.380 -0.040 0.000 0.471 31 C N 1.824 121.099 119.300 -0.042 0.000 2.453 31 C HA -0.326 4.128 4.460 -0.011 0.000 0.277 31 C C 0.776 175.741 174.990 -0.042 0.000 1.262 31 C CA 4.709 63.705 59.018 -0.036 0.000 1.718 31 C CB 0.110 27.817 27.740 -0.054 0.000 2.031 31 C HN -0.133 7.887 8.230 -0.050 0.180 0.480 32 R N -0.823 119.621 120.500 -0.094 0.000 2.127 32 R HA -0.242 4.011 4.340 -0.146 0.000 0.238 32 R C 2.253 178.517 176.300 -0.059 0.000 1.134 32 R CA 2.573 58.595 56.100 -0.129 0.000 0.975 32 R CB -1.259 28.920 30.300 -0.202 0.000 0.865 32 R HN -0.651 7.558 8.270 -0.102 0.000 0.447 33 S N -0.990 114.687 115.700 -0.039 0.000 2.371 33 S HA -0.223 4.251 4.470 0.006 0.000 0.224 33 S C 1.326 175.988 174.600 0.103 0.000 1.029 33 S CA 3.288 61.496 58.200 0.013 0.000 0.978 33 S CB 0.013 63.200 63.200 -0.021 0.000 0.833 33 S HN -0.421 7.743 8.310 -0.052 0.114 0.466 34 L N 2.181 123.449 121.223 0.074 0.000 1.989 34 L HA -0.342 4.060 4.340 0.104 0.000 0.211 34 L C 1.710 178.680 176.870 0.168 0.000 1.071 34 L CA 3.215 58.118 54.840 0.106 0.000 0.749 34 L CB -0.035 42.065 42.059 0.069 0.000 0.890 34 L HN -0.161 8.014 8.230 0.033 0.074 0.431 35 M N -6.281 113.418 119.600 0.165 0.000 2.279 35 M HA -0.394 4.184 4.480 0.163 0.000 0.264 35 M C 1.278 177.715 176.300 0.229 0.000 1.062 35 M CA 3.484 58.904 55.300 0.199 0.000 1.099 35 M CB -0.424 32.313 32.600 0.228 0.000 1.394 35 M HN -0.288 8.077 8.290 0.125 0.000 0.426 36 H N -4.802 114.342 119.070 0.122 0.000 2.548 36 H HA -0.063 4.563 4.556 0.116 0.000 0.268 36 H C 0.910 176.314 175.328 0.128 0.000 0.975 36 H CA 1.258 57.378 56.048 0.119 0.000 1.195 36 H CB 1.069 30.892 29.762 0.102 0.000 1.397 36 H HN -0.705 7.665 8.280 0.369 0.131 0.572 37 H N -1.616 117.539 119.070 0.141 0.000 2.654 37 H HA 0.060 4.666 4.556 0.083 0.000 0.264 37 H C -0.208 175.159 175.328 0.066 0.000 0.954 37 H CA 0.667 56.769 56.048 0.090 0.000 1.199 37 H CB 1.785 31.595 29.762 0.080 0.000 1.446 37 H HN -0.478 7.810 8.280 0.317 0.182 0.516 38 V N -4.475 115.527 119.914 0.147 0.000 2.864 38 V HA 0.381 4.527 4.120 0.045 0.000 0.314 38 V C -0.115 176.010 176.094 0.053 0.000 1.073 38 V CA -3.121 59.233 62.300 0.089 0.000 0.956 38 V CB 3.146 35.047 31.823 0.129 0.000 1.023 38 V HN -0.588 7.713 8.190 0.184 0.000 0.435 39 K N 1.083 121.499 120.400 0.027 0.000 2.025 39 K HA -0.242 4.076 4.320 -0.003 0.000 0.207 39 K C -0.655 175.962 176.600 0.028 0.000 1.049 39 K CA 1.939 58.233 56.287 0.012 0.000 0.933 39 K CB 0.042 32.543 32.500 0.001 0.000 0.714 39 K HN 0.352 8.617 8.250 0.025 0.000 0.438 40 N N -6.671 112.054 118.700 0.042 0.000 3.712 40 N HA -0.042 4.736 4.740 0.063 0.000 0.340 40 N C -0.482 175.065 175.510 0.062 0.000 1.161 40 N CA -0.578 52.500 53.050 0.047 0.000 0.639 40 N CB 0.122 38.620 38.487 0.018 0.000 3.552 40 N HN -0.652 7.755 8.380 0.045 0.000 0.452 41 I N -0.166 120.433 120.570 0.048 0.000 2.315 41 I HA -0.239 3.997 4.170 0.109 0.000 0.248 41 I C 1.437 177.594 176.117 0.066 0.000 1.117 41 I CA 2.106 63.450 61.300 0.073 0.000 1.404 41 I CB -1.294 36.737 38.000 0.052 0.000 1.071 41 I HN 0.047 8.270 8.210 0.022 0.000 0.419 42 A N -0.030 122.816 122.820 0.044 0.000 1.865 42 A HA -0.365 3.978 4.320 0.039 0.000 0.217 42 A C 2.189 179.803 177.584 0.051 0.000 1.191 42 A CA 3.795 55.855 52.037 0.040 0.000 0.623 42 A CB -0.855 18.160 19.000 0.026 0.000 0.826 42 A HN -0.455 7.946 8.150 0.032 -0.232 0.444 43 E N -2.610 117.624 120.200 0.056 0.000 2.152 43 E HA -0.235 4.156 4.350 0.067 0.000 0.192 43 E C 2.261 178.922 176.600 0.100 0.000 0.983 43 E CA 1.837 58.280 56.400 0.071 0.000 0.818 43 E CB -0.385 29.351 29.700 0.060 0.000 0.758 43 E HN -0.166 8.223 8.360 0.049 0.000 0.467 44 L N 0.262 121.545 121.223 0.100 0.000 2.012 44 L HA -0.336 4.080 4.340 0.127 0.000 0.210 44 L C 2.048 178.983 176.870 0.108 0.000 1.073 44 L CA 3.398 58.306 54.840 0.114 0.000 0.748 44 L CB -0.382 41.748 42.059 0.117 0.000 0.891 44 L HN -0.258 7.933 8.230 0.089 0.092 0.431 45 A N -3.208 119.661 122.820 0.082 0.000 2.169 45 A HA -0.108 4.230 4.320 0.031 0.000 0.212 45 A C 0.416 178.036 177.584 0.060 0.000 1.153 45 A CA 1.319 53.380 52.037 0.040 0.000 0.756 45 A CB -0.183 18.818 19.000 0.002 0.000 0.813 45 A HN -0.226 7.972 8.150 0.079 0.000 0.471 46 A N -2.236 120.638 122.820 0.090 0.000 2.169 46 A HA 0.041 4.421 4.320 0.099 0.000 0.212 46 A C 0.152 177.829 177.584 0.156 0.000 1.153 46 A CA 0.489 52.590 52.037 0.107 0.000 0.756 46 A CB 0.114 19.165 19.000 0.085 0.000 0.813 46 A HN -0.635 7.377 8.150 0.089 0.191 0.471 47 L N -0.993 120.336 121.223 0.178 0.000 2.461 47 L HA -0.152 4.297 4.340 0.182 0.000 0.272 47 L C -0.760 176.283 176.870 0.288 0.000 1.197 47 L CA 0.425 55.388 54.840 0.205 0.000 0.836 47 L CB 0.743 42.916 42.059 0.189 0.000 1.105 47 L HN -0.926 7.348 8.230 0.158 0.051 0.477 48 S N 0.451 116.275 115.700 0.206 0.000 2.718 48 S HA 0.208 4.922 4.470 0.408 0.000 0.300 48 S C 0.550 175.094 174.600 -0.093 0.000 1.117 48 S CA -1.219 57.072 58.200 0.151 0.000 1.002 48 S CB 2.544 65.776 63.200 0.054 0.000 1.092 48 S HN -0.075 8.322 8.310 0.144 0.000 0.542 49 Q N 2.431 121.860 119.800 -0.619 0.000 2.112 49 Q HA -0.339 3.684 4.340 -0.528 0.000 0.206 49 Q C 2.011 177.855 176.000 -0.259 0.000 0.987 49 Q CA 4.680 60.101 55.803 -0.636 0.000 0.858 49 Q CB -0.389 27.822 28.738 -0.879 0.000 0.905 49 Q HN 0.594 8.327 8.270 -0.895 0.000 0.420 50 D N -2.043 118.239 120.400 -0.197 0.000 2.117 50 D HA -0.219 4.356 4.640 -0.109 0.000 0.197 50 D C 2.208 178.464 176.300 -0.073 0.000 0.987 50 D CA 3.663 57.597 54.000 -0.109 0.000 0.829 50 D CB -0.387 40.366 40.800 -0.078 0.000 0.961 50 D HN 0.283 8.512 8.370 -0.227 0.005 0.460 51 E N -0.333 119.839 120.200 -0.047 0.000 2.077 51 E HA -0.284 4.049 4.350 -0.029 0.000 0.193 51 E C 2.371 178.926 176.600 -0.076 0.000 0.989 51 E CA 2.804 59.188 56.400 -0.028 0.000 0.800 51 E CB -0.445 29.285 29.700 0.051 0.000 0.746 51 E HN 0.059 8.302 8.360 -0.048 0.088 0.452 52 L N -1.236 119.962 121.223 -0.042 0.000 2.012 52 L HA -0.268 4.053 4.340 -0.032 0.000 0.210 52 L C 2.483 179.317 176.870 -0.060 0.000 1.073 52 L CA 3.189 58.010 54.840 -0.032 0.000 0.748 52 L CB -1.347 40.725 42.059 0.021 0.000 0.891 52 L HN 0.629 8.767 8.230 -0.031 0.073 0.431 53 T N -2.557 111.958 114.554 -0.065 0.000 2.833 53 T HA -0.372 3.949 4.350 -0.048 0.000 0.269 53 T C 2.088 176.748 174.700 -0.066 0.000 1.054 53 T CA 4.096 66.161 62.100 -0.059 0.000 1.135 53 T CB -0.957 67.876 68.868 -0.059 0.000 0.869 53 T HN -0.220 7.976 8.240 -0.074 0.000 0.466 54 S N 1.765 117.416 115.700 -0.083 0.000 2.406 54 S HA -0.185 4.247 4.470 -0.062 0.000 0.228 54 S C 1.169 175.691 174.600 -0.129 0.000 1.020 54 S CA 3.032 61.178 58.200 -0.090 0.000 0.965 54 S CB 0.014 63.164 63.200 -0.084 0.000 0.798 54 S HN -0.576 7.569 8.310 -0.085 0.114 0.488 55 I N -0.343 120.115 120.570 -0.186 0.000 2.364 55 I HA -0.256 3.788 4.170 -0.209 0.000 0.241 55 I C 1.254 177.311 176.117 -0.100 0.000 1.082 55 I CA 2.421 63.598 61.300 -0.205 0.000 1.401 55 I CB 0.654 38.474 38.000 -0.299 0.000 1.126 55 I HN -0.475 7.510 8.210 -0.177 0.118 0.429 56 L N -5.031 116.146 121.223 -0.076 0.000 2.141 56 L HA -0.249 4.066 4.340 -0.042 0.000 0.209 56 L C 0.956 177.801 176.870 -0.042 0.000 1.094 56 L CA 1.419 56.231 54.840 -0.046 0.000 0.763 56 L CB 0.183 42.224 42.059 -0.030 0.000 0.908 56 L HN 0.277 8.353 8.230 -0.083 0.104 0.437 57 G N -2.901 105.872 108.800 -0.046 0.000 2.160 57 G HA2 -0.302 3.745 3.960 -0.039 0.000 0.251 57 G HA3 -0.302 3.637 3.960 -0.035 0.000 0.251 57 G C -1.353 173.529 174.900 -0.030 0.000 1.008 57 G CA 0.145 45.223 45.100 -0.037 0.000 0.724 57 G HN -0.402 7.734 8.290 -0.055 0.120 0.514 58 N N -1.220 117.463 118.700 -0.029 0.000 2.478 58 N HA 0.097 4.824 4.740 -0.022 0.000 0.291 58 N C -0.986 174.512 175.510 -0.021 0.000 1.090 58 N CA -0.591 52.446 53.050 -0.022 0.000 0.911 58 N CB 1.873 40.348 38.487 -0.019 0.000 1.546 58 N HN -0.637 7.686 8.380 -0.032 0.037 0.500 59 A N 6.446 129.253 122.820 -0.021 0.000 1.933 59 A HA -0.290 4.013 4.320 -0.029 0.000 0.218 59 A C 1.367 178.945 177.584 -0.009 0.000 1.175 59 A CA 3.189 55.214 52.037 -0.021 0.000 0.628 59 A CB -0.420 18.566 19.000 -0.023 0.000 0.814 59 A HN 0.674 8.812 8.150 -0.021 0.000 0.444 60 A N -1.287 121.530 122.820 -0.005 0.000 1.858 60 A HA -0.263 4.061 4.320 0.007 0.000 0.216 60 A C 2.431 180.022 177.584 0.011 0.000 1.190 60 A CA 3.038 55.077 52.037 0.003 0.000 0.617 60 A CB -0.894 18.106 19.000 -0.000 0.000 0.827 60 A HN 0.352 8.544 8.150 -0.009 -0.048 0.443 61 N N -1.631 117.072 118.700 0.004 0.000 2.166 61 N HA -0.359 4.387 4.740 0.009 0.000 0.186 61 N C 2.028 177.553 175.510 0.025 0.000 1.019 61 N CA 3.756 56.810 53.050 0.008 0.000 0.856 61 N CB 0.193 38.677 38.487 -0.005 0.000 0.993 61 N HN 0.095 8.882 8.380 -0.003 -0.409 0.426 62 A N 0.851 123.682 122.820 0.019 0.000 1.858 62 A HA -0.343 4.003 4.320 0.044 0.000 0.216 62 A C 1.705 179.336 177.584 0.078 0.000 1.190 62 A CA 3.485 55.541 52.037 0.032 0.000 0.617 62 A CB -0.570 18.423 19.000 -0.012 0.000 0.827 62 A HN 0.307 8.372 8.150 0.004 0.087 0.443 63 K N -1.439 118.995 120.400 0.056 0.000 2.057 63 K HA -0.316 4.075 4.320 0.119 0.000 0.207 63 K C 2.538 179.219 176.600 0.135 0.000 1.049 63 K CA 2.523 58.866 56.287 0.093 0.000 0.931 63 K CB -0.342 32.187 32.500 0.048 0.000 0.714 63 K HN 0.159 8.314 8.250 0.026 0.110 0.440 64 Q N -0.703 119.153 119.800 0.093 0.000 2.084 64 Q HA -0.320 4.078 4.340 0.096 0.000 0.202 64 Q C 2.558 178.632 176.000 0.123 0.000 0.978 64 Q CA 3.237 59.095 55.803 0.092 0.000 0.844 64 Q CB 0.124 28.892 28.738 0.051 0.000 0.898 64 Q HN -0.150 8.159 8.270 0.065 0.000 0.426 65 L N 0.735 122.029 121.223 0.117 0.000 2.027 65 L HA -0.296 4.100 4.340 0.093 0.000 0.206 65 L C 1.243 178.234 176.870 0.203 0.000 1.074 65 L CA 2.624 57.541 54.840 0.128 0.000 0.745 65 L CB -0.394 41.723 42.059 0.096 0.000 0.898 65 L HN 0.088 8.377 8.230 0.098 0.000 0.433 66 Y N -0.332 120.030 120.300 0.103 0.000 2.256 66 Y HA -0.505 4.163 4.550 0.196 0.000 0.288 66 Y C 1.463 177.471 175.900 0.179 0.000 1.155 66 Y CA 3.724 61.912 58.100 0.147 0.000 1.203 66 Y CB -0.183 38.323 38.460 0.076 0.000 0.980 66 Y HN 0.508 8.862 8.280 0.301 0.106 0.530 67 D N -0.360 120.149 120.400 0.182 0.000 2.084 67 D HA -0.368 4.301 4.640 0.048 0.000 0.194 67 D C 2.117 178.440 176.300 0.039 0.000 0.990 67 D CA 3.662 57.716 54.000 0.090 0.000 0.826 67 D CB -0.113 40.756 40.800 0.115 0.000 0.971 67 D HN -0.012 8.298 8.370 0.241 0.204 0.453 68 F N 1.423 121.349 119.950 -0.041 0.000 2.134 68 F HA -0.214 4.265 4.527 -0.081 0.000 0.299 68 F C 2.466 178.187 175.800 -0.133 0.000 1.097 68 F CA 3.468 61.421 58.000 -0.078 0.000 1.264 68 F CB 0.415 39.377 39.000 -0.063 0.000 1.001 68 F HN -0.589 7.868 8.300 0.262 0.000 0.479 69 I N -3.599 117.018 120.570 0.077 0.000 2.335 69 I HA -0.452 3.697 4.170 -0.034 0.000 0.251 69 I C 0.552 176.413 176.117 -0.426 0.000 1.129 69 I CA 3.059 64.287 61.300 -0.121 0.000 1.402 69 I CB 0.060 37.995 38.000 -0.109 0.000 1.069 69 I HN -0.413 7.891 8.210 0.156 0.000 0.424 70 H N -3.749 115.120 119.070 -0.335 0.000 2.487 70 H HA 0.247 4.608 4.556 -0.326 0.000 0.290 70 H C -0.933 174.195 175.328 -0.333 0.000 1.081 70 H CA -0.700 55.130 56.048 -0.363 0.000 1.116 70 H CB 0.176 29.654 29.762 -0.474 0.000 1.560 70 H HN -0.672 7.386 8.280 -0.152 0.131 0.548 71 T N 3.684 118.038 114.554 -0.335 0.000 2.776 71 T HA 0.013 4.213 4.350 -0.251 0.000 0.292 71 T C -0.293 174.120 174.700 -0.479 0.000 0.921 71 T CA 0.820 62.695 62.100 -0.375 0.000 1.038 71 T CB -0.480 68.083 68.868 -0.509 0.000 0.910 71 T HN -0.414 7.400 8.240 -0.392 0.190 0.536 72 S N 7.998 123.485 115.700 -0.355 0.000 2.558 72 S HA -0.177 3.949 4.470 -0.572 0.000 0.288 72 S C 0.825 175.216 174.600 -0.349 0.000 1.318 72 S CA -0.024 57.944 58.200 -0.387 0.000 1.056 72 S CB 0.490 63.583 63.200 -0.179 0.000 0.853 72 S HN 0.123 8.287 8.310 -0.244 0.000 0.505 73 F N 1.990 121.881 119.950 -0.098 0.000 2.046 73 F HA -0.329 4.131 4.527 -0.112 0.000 0.297 73 F C 0.819 176.579 175.800 -0.066 0.000 1.123 73 F CA 1.390 59.338 58.000 -0.087 0.000 1.199 73 F CB 0.024 38.987 39.000 -0.062 0.000 0.972 73 F HN -0.003 7.875 8.300 -0.703 0.000 0.474 74 A N -1.692 121.213 122.820 0.142 0.000 2.422 74 A HA 0.145 4.491 4.320 0.042 0.000 0.302 74 A C -0.466 177.136 177.584 0.031 0.000 1.041 74 A CA -0.549 51.527 52.037 0.066 0.000 0.708 74 A CB 1.351 20.392 19.000 0.067 0.000 1.257 74 A HN -0.527 7.730 8.150 0.179 0.000 0.414 75 E N 3.234 123.440 120.200 0.010 0.000 2.346 75 E HA -0.034 4.314 4.350 -0.003 0.000 0.317 75 E C -0.637 175.967 176.600 0.008 0.000 1.404 75 E CA -0.341 56.060 56.400 0.001 0.000 1.534 75 E CB -1.386 28.310 29.700 -0.006 0.000 1.309 75 E HN 0.454 8.819 8.360 0.008 0.000 0.499 76 V N 0.000 119.923 119.914 0.015 0.000 2.409 76 V HA 0.000 4.131 4.120 0.018 0.000 0.244 76 V CA 0.000 62.308 62.300 0.014 0.000 1.235 76 V CB 0.000 31.829 31.823 0.009 0.000 1.184 76 V HN 0.000 8.128 8.190 0.022 0.075 0.556