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 2k93_1_A DATA FIRST_RESID 1 DATA SEQUENCE STIEERVKKI IGQQLGVKQE EVTNNASFVE DLGADSLDTV ELVMALEEEF DATA SEQUENCE DTEIPDEEAE KITTVQAAID YINGHQA 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 S HA 0.000 4.492 4.470 0.036 0.000 0.000 1 S C 0.000 174.631 174.600 0.051 0.000 0.000 1 S CA 0.000 58.223 58.200 0.039 0.000 0.000 1 S CB 0.000 63.223 63.200 0.038 0.000 0.000 2 T N -1.259 113.322 114.554 0.046 0.000 2.640 2 T HA -0.015 4.368 4.350 0.055 0.000 0.316 2 T C 0.565 175.307 174.700 0.070 0.000 1.036 2 T CA -1.136 60.994 62.100 0.051 0.000 1.009 2 T CB 1.193 70.082 68.868 0.035 0.000 1.017 2 T HN -0.614 7.649 8.240 0.037 0.000 0.530 3 I N 0.988 121.603 120.570 0.076 0.000 2.039 3 I HA -0.525 3.731 4.170 0.143 0.000 0.233 3 I C 1.855 178.021 176.117 0.082 0.000 1.040 3 I CA 4.550 65.909 61.300 0.100 0.000 1.308 3 I CB -0.497 37.553 38.000 0.083 0.000 1.035 3 I HN 0.645 8.890 8.210 0.059 0.000 0.392 4 E N -0.447 119.790 120.200 0.061 0.000 2.208 4 E HA -0.525 3.863 4.350 0.062 0.000 0.202 4 E C 1.795 178.428 176.600 0.055 0.000 1.014 4 E CA 3.545 59.978 56.400 0.056 0.000 0.819 4 E CB -0.561 29.165 29.700 0.043 0.000 0.735 4 E HN 0.464 8.855 8.360 0.051 0.000 0.469 5 E N -0.517 119.714 120.200 0.051 0.000 2.002 5 E HA -0.371 4.003 4.350 0.040 0.000 0.205 5 E C 2.475 179.105 176.600 0.051 0.000 1.020 5 E CA 2.959 59.386 56.400 0.046 0.000 0.856 5 E CB -0.452 29.274 29.700 0.043 0.000 0.788 5 E HN -0.773 7.509 8.360 0.051 0.108 0.477 6 R N -1.308 119.227 120.500 0.058 0.000 2.133 6 R HA -0.412 3.956 4.340 0.047 0.000 0.247 6 R C 2.496 178.833 176.300 0.063 0.000 1.151 6 R CA 3.123 59.258 56.100 0.058 0.000 0.971 6 R CB -0.285 30.056 30.300 0.068 0.000 0.866 6 R HN -0.431 7.877 8.270 0.063 0.000 0.447 7 V N 0.447 120.405 119.914 0.074 0.000 2.214 7 V HA -0.604 3.567 4.120 0.085 0.000 0.247 7 V C 1.696 177.832 176.094 0.069 0.000 1.051 7 V CA 4.631 66.978 62.300 0.079 0.000 1.003 7 V CB -0.494 31.379 31.823 0.083 0.000 0.635 7 V HN 0.200 8.432 8.190 0.079 0.005 0.447 8 K N -1.063 119.374 120.400 0.062 0.000 2.052 8 K HA -0.523 3.837 4.320 0.065 0.000 0.215 8 K C 2.407 179.035 176.600 0.047 0.000 1.053 8 K CA 3.862 60.183 56.287 0.056 0.000 0.934 8 K CB -0.463 32.065 32.500 0.046 0.000 0.717 8 K HN 0.143 8.326 8.250 0.060 0.102 0.450 9 K N -1.238 119.187 120.400 0.041 0.000 2.000 9 K HA -0.383 3.953 4.320 0.026 0.000 0.218 9 K C 2.164 178.784 176.600 0.034 0.000 1.053 9 K CA 2.851 59.157 56.287 0.033 0.000 0.946 9 K CB -0.382 32.136 32.500 0.031 0.000 0.723 9 K HN -0.630 7.655 8.250 0.043 -0.009 0.446 10 I N -1.332 119.264 120.570 0.042 0.000 2.087 10 I HA -0.468 3.723 4.170 0.035 0.000 0.240 10 I C 2.788 178.933 176.117 0.047 0.000 1.054 10 I CA 3.659 64.986 61.300 0.044 0.000 1.311 10 I CB -0.686 37.347 38.000 0.055 0.000 1.024 10 I HN 0.199 8.437 8.210 0.047 0.000 0.402 11 I N 0.159 120.767 120.570 0.063 0.000 2.248 11 I HA -0.520 3.703 4.170 0.088 0.000 0.248 11 I C 1.921 178.055 176.117 0.028 0.000 1.107 11 I CA 4.595 65.939 61.300 0.072 0.000 1.373 11 I CB -0.589 37.476 38.000 0.109 0.000 1.055 11 I HN 0.535 8.787 8.210 0.070 0.000 0.418 12 G N -3.318 105.495 108.800 0.022 0.000 2.509 12 G HA2 -0.291 3.663 3.960 -0.011 0.000 0.218 12 G HA3 -0.291 3.672 3.960 0.007 0.001 0.218 12 G C 0.490 175.389 174.900 -0.002 0.000 1.124 12 G CA 1.607 46.709 45.100 0.003 0.000 0.776 12 G HN 0.457 8.537 8.290 0.032 0.229 0.547 13 Q N -0.530 119.275 119.800 0.008 0.000 2.373 13 Q HA -0.007 4.333 4.340 -0.000 0.000 0.210 13 Q C 2.141 178.143 176.000 0.003 0.000 0.913 13 Q CA 1.653 57.459 55.803 0.006 0.000 0.911 13 Q CB 0.390 29.135 28.738 0.012 0.000 1.040 13 Q HN 0.217 8.285 8.270 0.019 0.213 0.521 14 Q N -2.178 117.628 119.800 0.010 0.000 2.135 14 Q HA -0.277 4.431 4.340 0.017 -0.357 0.204 14 Q C 1.135 177.126 176.000 -0.016 0.000 0.981 14 Q CA 3.055 58.864 55.803 0.011 0.000 0.856 14 Q CB 0.620 29.380 28.738 0.037 0.000 0.902 14 Q HN -0.054 8.111 8.270 0.018 0.116 0.425 15 L N -4.966 116.233 121.223 -0.040 0.000 2.862 15 L HA 0.190 4.500 4.340 -0.049 0.000 0.169 15 L C 0.387 177.231 176.870 -0.044 0.000 1.164 15 L CA 0.190 54.994 54.840 -0.059 0.000 0.858 15 L CB 1.652 43.642 42.059 -0.115 0.000 1.329 15 L HN -0.830 7.373 8.230 -0.038 0.004 0.514 16 G N -1.304 107.469 108.800 -0.045 0.000 2.467 16 G HA2 -0.168 3.956 3.960 -0.022 0.000 0.226 16 G HA3 -0.168 3.775 3.960 -0.028 0.000 0.226 16 G C -1.059 173.820 174.900 -0.035 0.000 1.162 16 G CA -0.397 44.684 45.100 -0.031 0.000 0.838 16 G HN -0.056 8.202 8.290 -0.054 0.000 0.498 17 V N -7.229 112.661 119.914 -0.039 0.000 3.315 17 V HA 0.431 4.530 4.120 -0.035 0.000 0.313 17 V C -1.375 174.706 176.094 -0.021 0.000 1.150 17 V CA -2.590 59.688 62.300 -0.037 0.000 1.030 17 V CB 2.332 34.121 31.823 -0.057 0.000 1.187 17 V HN -0.901 7.265 8.190 -0.041 0.000 0.457 18 K N -1.512 118.878 120.400 -0.016 0.000 2.727 18 K HA 0.095 4.413 4.320 -0.004 0.000 0.299 18 K C -0.103 176.496 176.600 -0.001 0.000 0.996 18 K CA -0.443 55.841 56.287 -0.006 0.000 1.212 18 K CB 1.326 33.823 32.500 -0.005 0.000 1.529 18 K HN 0.094 8.332 8.250 -0.020 0.000 0.646 19 Q N -2.016 117.786 119.800 0.004 0.000 2.324 19 Q HA -0.016 4.332 4.340 0.013 0.000 0.207 19 Q C 1.338 177.344 176.000 0.010 0.000 0.928 19 Q CA 2.273 58.082 55.803 0.010 0.000 0.890 19 Q CB 0.316 29.061 28.738 0.012 0.000 1.001 19 Q HN 0.158 8.430 8.270 0.003 0.000 0.517 20 E N -0.620 119.584 120.200 0.006 0.000 2.347 20 E HA -0.227 4.128 4.350 0.009 0.000 0.196 20 E C 1.705 178.307 176.600 0.004 0.000 1.008 20 E CA 1.922 58.326 56.400 0.006 0.000 0.852 20 E CB -0.320 29.382 29.700 0.004 0.000 0.783 20 E HN 0.344 8.707 8.360 0.004 0.000 0.505 21 E N -4.006 116.193 120.200 -0.001 0.000 2.460 21 E HA -0.013 4.334 4.350 -0.005 0.000 0.200 21 E C -0.504 176.092 176.600 -0.006 0.000 1.011 21 E CA 0.642 57.037 56.400 -0.008 0.000 0.912 21 E CB 0.750 30.439 29.700 -0.019 0.000 0.953 21 E HN -0.122 8.197 8.360 -0.002 0.040 0.494 22 V N -1.217 118.700 119.914 0.005 0.000 2.915 22 V HA 0.176 4.309 4.120 0.022 0.000 0.364 22 V C -1.407 174.711 176.094 0.038 0.000 1.354 22 V CA -1.910 60.402 62.300 0.021 0.000 1.213 22 V CB 0.864 32.695 31.823 0.014 0.000 1.268 22 V HN -1.009 7.011 8.190 0.007 0.174 0.557 23 T N -1.859 112.714 114.554 0.032 0.000 2.836 23 T HA -0.262 4.170 4.350 0.027 -0.066 0.343 23 T C 1.500 176.226 174.700 0.043 0.000 1.081 23 T CA 1.607 63.727 62.100 0.032 0.000 1.126 23 T CB 0.802 69.686 68.868 0.026 0.000 1.060 23 T HN -0.660 7.537 8.240 0.024 0.058 0.536 24 N N 1.495 120.217 118.700 0.037 0.000 2.036 24 N HA -0.511 4.255 4.740 0.044 0.000 0.199 24 N C 0.465 176.000 175.510 0.042 0.000 1.036 24 N CA 3.595 56.668 53.050 0.039 0.000 0.870 24 N CB -0.872 37.633 38.487 0.029 0.000 1.055 24 N HN 0.447 8.845 8.380 0.030 0.000 0.436 25 N N 0.562 119.283 118.700 0.035 0.000 2.623 25 N HA 0.020 4.778 4.740 0.030 0.000 0.263 25 N C -1.380 174.157 175.510 0.046 0.000 1.218 25 N CA -1.002 52.067 53.050 0.033 0.000 0.949 25 N CB -1.126 37.374 38.487 0.022 0.000 1.270 25 N HN -0.179 8.219 8.380 0.030 0.000 0.507 26 A N -0.021 122.840 122.820 0.068 0.000 2.346 26 A HA 0.136 4.495 4.320 0.064 0.000 0.252 26 A C -1.205 176.460 177.584 0.136 0.000 1.089 26 A CA 0.012 52.102 52.037 0.088 0.000 0.797 26 A CB 1.853 20.909 19.000 0.092 0.000 1.047 26 A HN 0.151 8.190 8.150 0.071 0.153 0.494 27 S N -0.946 114.841 115.700 0.145 0.000 2.748 27 S HA 0.303 4.884 4.470 0.184 0.000 0.299 27 S C -0.787 174.041 174.600 0.379 0.000 1.119 27 S CA -0.633 57.687 58.200 0.200 0.000 0.997 27 S CB 1.556 64.822 63.200 0.111 0.000 1.223 27 S HN -0.296 8.248 8.310 0.101 -0.173 0.541 28 F N -2.341 117.605 119.950 -0.008 0.000 2.102 28 F HA 0.150 4.673 4.527 -0.006 0.000 0.254 28 F C 1.708 177.504 175.800 -0.007 0.000 0.975 28 F CA 1.727 59.722 58.000 -0.008 0.000 1.176 28 F CB 1.692 40.685 39.000 -0.011 0.000 1.358 28 F HN 0.114 8.590 8.300 0.294 0.000 0.728 29 V N -2.068 117.968 119.914 0.203 0.000 2.759 29 V HA -0.403 3.742 4.120 0.086 0.027 0.256 29 V C 1.288 177.416 176.094 0.056 0.000 1.080 29 V CA 4.343 66.703 62.300 0.100 0.000 1.101 29 V CB -0.682 31.188 31.823 0.080 0.000 0.698 29 V HN 0.391 8.720 8.190 0.233 0.000 0.477 30 E N -2.620 117.618 120.200 0.062 0.000 2.447 30 E HA -0.096 4.269 4.350 0.025 0.000 0.204 30 E C -0.309 176.304 176.600 0.022 0.000 0.977 30 E CA 1.962 58.384 56.400 0.036 0.000 0.950 30 E CB 0.075 29.796 29.700 0.036 0.000 0.975 30 E HN -0.073 8.311 8.360 0.094 0.032 0.496 31 D N -2.862 117.553 120.400 0.025 0.000 2.584 31 D HA -0.060 4.577 4.640 -0.005 0.000 0.254 31 D C -0.020 176.242 176.300 -0.063 0.000 1.085 31 D CA 1.747 55.740 54.000 -0.012 0.000 0.971 31 D CB 0.577 41.376 40.800 -0.003 0.000 1.103 31 D HN -0.334 8.020 8.370 0.056 0.050 0.453 32 L N -1.179 119.968 121.223 -0.127 0.000 2.928 32 L HA 0.338 4.604 4.340 -0.124 0.000 0.246 32 L C -0.145 176.664 176.870 -0.102 0.000 1.239 32 L CA -0.759 53.980 54.840 -0.168 0.000 1.035 32 L CB 0.318 42.174 42.059 -0.337 0.000 1.360 32 L HN -0.261 7.781 8.230 -0.143 0.102 0.529 33 G N -2.717 106.058 108.800 -0.042 0.000 2.352 33 G HA2 -0.303 3.844 3.960 0.008 0.000 0.295 33 G HA3 -0.303 3.648 3.960 -0.014 0.000 0.295 33 G C -0.677 174.228 174.900 0.009 0.000 0.991 33 G CA 0.454 45.549 45.100 -0.009 0.000 0.796 33 G HN -0.129 8.060 8.290 -0.030 0.083 0.511 34 A N -2.358 120.475 122.820 0.021 0.000 1.507 34 A HA -0.451 3.962 4.320 0.154 0.000 0.191 34 A C -1.764 175.843 177.584 0.038 0.000 1.258 34 A CA 0.679 52.770 52.037 0.091 0.000 0.630 34 A CB -0.405 18.674 19.000 0.131 0.000 1.129 34 A HN 0.115 8.097 8.150 -0.009 0.163 0.175 35 D N 2.910 123.313 120.400 0.004 0.000 2.192 35 D HA 0.222 4.863 4.640 0.001 0.000 0.246 35 D C 0.850 177.170 176.300 0.034 0.000 1.042 35 D CA -0.859 53.139 54.000 -0.003 0.000 0.847 35 D CB 1.893 42.666 40.800 -0.046 0.000 1.186 35 D HN -0.218 8.128 8.370 -0.040 0.000 0.461 36 S N 4.029 119.746 115.700 0.029 0.000 2.380 36 S HA -0.320 4.178 4.470 0.046 0.000 0.229 36 S C 1.579 176.201 174.600 0.038 0.000 1.043 36 S CA 3.456 61.677 58.200 0.035 0.000 1.038 36 S CB -0.008 63.206 63.200 0.022 0.000 0.872 36 S HN 0.548 8.868 8.310 0.018 0.000 0.456 37 L N -1.467 119.770 121.223 0.022 0.000 2.265 37 L HA -0.307 4.047 4.340 0.023 0.000 0.215 37 L C 2.115 179.008 176.870 0.038 0.000 1.117 37 L CA 2.613 57.465 54.840 0.021 0.000 0.782 37 L CB -0.831 41.230 42.059 0.004 0.000 0.914 37 L HN -0.052 8.185 8.230 0.011 -0.001 0.441 38 D N 0.017 120.447 120.400 0.049 0.000 2.085 38 D HA -0.132 4.550 4.640 0.069 0.000 0.199 38 D C 2.354 178.775 176.300 0.201 0.000 0.981 38 D CA 3.386 57.452 54.000 0.110 0.000 0.834 38 D CB -0.055 40.785 40.800 0.066 0.000 0.992 38 D HN 0.333 8.533 8.370 0.035 0.192 0.457 39 T N 1.874 116.536 114.554 0.179 0.000 2.881 39 T HA -0.352 4.074 4.350 0.127 0.000 0.270 39 T C 1.809 176.552 174.700 0.073 0.000 1.068 39 T CA 4.735 66.907 62.100 0.121 0.000 1.131 39 T CB 0.098 69.017 68.868 0.086 0.000 0.871 39 T HN -0.396 7.938 8.240 0.156 0.000 0.479 40 V N 0.830 120.783 119.914 0.065 0.000 2.446 40 V HA -0.417 3.725 4.120 0.038 0.000 0.244 40 V C 1.361 177.484 176.094 0.049 0.000 1.039 40 V CA 3.739 66.066 62.300 0.045 0.000 1.045 40 V CB -0.042 31.801 31.823 0.034 0.000 0.681 40 V HN 0.273 8.295 8.190 0.069 0.209 0.459 41 E N -0.049 120.187 120.200 0.059 0.000 2.265 41 E HA -0.302 4.075 4.350 0.044 0.000 0.196 41 E C 2.578 179.220 176.600 0.070 0.000 0.996 41 E CA 3.173 59.607 56.400 0.058 0.000 0.832 41 E CB -0.332 29.401 29.700 0.055 0.000 0.756 41 E HN 0.076 8.271 8.360 0.065 0.204 0.491 42 L N -0.852 120.421 121.223 0.083 0.000 2.240 42 L HA -0.163 4.227 4.340 0.084 0.000 0.211 42 L C 1.705 178.607 176.870 0.054 0.000 1.106 42 L CA 3.175 58.060 54.840 0.074 0.000 0.793 42 L CB 0.323 42.419 42.059 0.063 0.000 0.927 42 L HN -0.104 8.044 8.230 0.092 0.137 0.446 43 V N -0.935 119.006 119.914 0.046 0.000 2.951 43 V HA -0.376 3.934 4.120 0.042 -0.164 0.255 43 V C 1.407 177.526 176.094 0.043 0.000 1.088 43 V CA 3.708 66.033 62.300 0.041 0.000 1.109 43 V CB -0.182 31.660 31.823 0.032 0.000 0.724 43 V HN -0.276 7.792 8.190 0.047 0.150 0.471 44 M N -0.838 118.788 119.600 0.042 0.000 2.556 44 M HA -0.098 4.401 4.480 0.033 0.000 0.264 44 M C 1.642 177.966 176.300 0.041 0.000 1.163 44 M CA 3.261 58.583 55.300 0.036 0.000 1.186 44 M CB 0.503 33.121 32.600 0.030 0.000 1.321 44 M HN -0.437 7.742 8.290 0.045 0.138 0.485 45 A N 0.880 123.730 122.820 0.050 0.000 1.865 45 A HA -0.289 4.058 4.320 0.045 0.000 0.217 45 A C 1.895 179.520 177.584 0.068 0.000 1.191 45 A CA 3.437 55.508 52.037 0.056 0.000 0.623 45 A CB -0.684 18.356 19.000 0.067 0.000 0.826 45 A HN 0.933 8.975 8.150 0.053 0.139 0.444 46 L N -4.199 117.072 121.223 0.080 0.000 2.141 46 L HA -0.315 4.100 4.340 0.125 0.000 0.209 46 L C 2.323 179.251 176.870 0.096 0.000 1.094 46 L CA 2.435 57.338 54.840 0.105 0.000 0.763 46 L CB -0.555 41.573 42.059 0.115 0.000 0.908 46 L HN -0.695 7.580 8.230 0.075 0.000 0.437 47 E N -0.520 119.720 120.200 0.067 0.000 2.072 47 E HA -0.307 4.166 4.350 0.061 -0.086 0.190 47 E C 2.862 179.479 176.600 0.029 0.000 0.982 47 E CA 3.449 59.879 56.400 0.050 0.000 0.803 47 E CB -0.464 29.258 29.700 0.037 0.000 0.755 47 E HN -0.363 7.909 8.360 0.060 0.124 0.453 48 E N -2.201 118.012 120.200 0.022 0.000 2.427 48 E HA -0.145 4.196 4.350 -0.015 0.000 0.196 48 E C 1.076 177.662 176.600 -0.024 0.000 1.028 48 E CA 2.024 58.421 56.400 -0.004 0.000 0.864 48 E CB 0.312 30.012 29.700 0.001 0.000 0.813 48 E HN 0.268 8.452 8.360 0.032 0.195 0.514 49 E N -1.525 118.683 120.200 0.013 0.000 2.021 49 E HA -0.115 4.210 4.350 -0.041 0.000 0.191 49 E C 0.553 177.100 176.600 -0.088 0.000 0.971 49 E CA 2.019 58.426 56.400 0.012 0.000 0.825 49 E CB 1.169 30.948 29.700 0.131 0.000 0.788 49 E HN -0.502 7.714 8.360 0.049 0.173 0.460 50 F N -3.134 116.792 119.950 -0.040 0.000 2.814 50 F HA 0.165 4.646 4.527 -0.078 0.000 0.326 50 F C -2.014 173.768 175.800 -0.031 0.000 1.159 50 F CA -0.330 57.634 58.000 -0.059 0.000 1.234 50 F CB 1.197 40.151 39.000 -0.076 0.000 1.016 50 F HN -0.429 8.007 8.300 0.226 0.000 0.510 51 D N -0.304 120.150 120.400 0.090 0.000 2.802 51 D HA -0.384 4.361 4.640 0.049 -0.075 0.229 51 D C -0.351 176.003 176.300 0.090 0.000 1.203 51 D CA 1.042 55.081 54.000 0.066 0.000 0.712 51 D CB -0.871 39.950 40.800 0.034 0.000 0.973 51 D HN -0.334 7.986 8.370 0.046 0.078 0.407 52 T N 0.179 114.794 114.554 0.102 0.000 2.971 52 T HA -0.050 4.345 4.350 0.076 0.000 0.252 52 T C -1.330 173.418 174.700 0.081 0.000 1.022 52 T CA 0.444 62.599 62.100 0.092 0.000 0.980 52 T CB 1.000 69.931 68.868 0.104 0.000 1.044 52 T HN -0.620 7.571 8.240 0.108 0.114 0.501 53 E N -2.278 117.966 120.200 0.074 0.000 2.755 53 E HA -0.475 4.118 4.350 0.055 -0.209 0.164 53 E C -1.007 175.633 176.600 0.066 0.000 1.934 53 E CA 0.553 56.989 56.400 0.059 0.000 0.658 53 E CB -2.180 27.547 29.700 0.044 0.000 1.053 53 E HN -0.216 8.189 8.360 0.074 0.000 0.334 54 I N 3.439 124.051 120.570 0.069 0.000 2.556 54 I HA 0.143 4.367 4.170 0.091 0.000 0.284 54 I C -1.246 174.887 176.117 0.026 0.000 1.114 54 I CA -2.693 58.643 61.300 0.060 0.000 1.418 54 I CB 0.555 38.581 38.000 0.042 0.000 1.394 54 I HN 0.174 8.425 8.210 0.069 0.000 0.552 55 P HA 0.147 4.574 4.420 0.010 0.000 0.307 55 P C -1.377 175.912 177.300 -0.018 0.000 1.306 55 P CA -0.873 62.230 63.100 0.004 0.000 0.742 55 P CB 0.887 32.592 31.700 0.009 0.000 1.349 56 D N -4.036 116.354 120.400 -0.017 0.000 2.366 56 D HA -0.020 4.601 4.640 -0.031 0.000 0.205 56 D C 1.798 178.075 176.300 -0.039 0.000 1.022 56 D CA 1.817 55.802 54.000 -0.025 0.000 0.868 56 D CB 0.557 41.350 40.800 -0.011 0.000 0.953 56 D HN 0.145 8.510 8.370 -0.009 0.000 0.514 57 E N -0.460 119.719 120.200 -0.035 0.000 2.042 57 E HA -0.185 4.142 4.350 -0.038 0.000 0.189 57 E C 1.752 178.311 176.600 -0.068 0.000 0.974 57 E CA 2.582 58.958 56.400 -0.040 0.000 0.806 57 E CB -0.501 29.186 29.700 -0.022 0.000 0.769 57 E HN 0.026 8.339 8.360 -0.024 0.032 0.451 58 E N -0.048 120.103 120.200 -0.081 0.000 2.358 58 E HA -0.104 4.165 4.350 -0.135 0.000 0.195 58 E C 0.898 177.362 176.600 -0.228 0.000 1.010 58 E CA 1.048 57.358 56.400 -0.151 0.000 0.856 58 E CB -1.000 28.616 29.700 -0.140 0.000 0.795 58 E HN 0.104 8.430 8.360 -0.056 0.000 0.504 59 A N -1.422 121.297 122.820 -0.168 0.000 1.970 59 A HA -0.077 4.095 4.320 -0.247 0.000 0.216 59 A C 2.016 179.481 177.584 -0.198 0.000 1.170 59 A CA 2.021 53.944 52.037 -0.190 0.000 0.645 59 A CB -0.191 18.737 19.000 -0.121 0.000 0.816 59 A HN -0.048 7.895 8.150 -0.115 0.138 0.447 60 E N -0.303 119.812 120.200 -0.143 0.000 2.038 60 E HA -0.294 3.985 4.350 -0.119 0.000 0.195 60 E C 1.998 178.513 176.600 -0.143 0.000 1.000 60 E CA 3.153 59.480 56.400 -0.121 0.000 0.803 60 E CB -0.168 29.486 29.700 -0.077 0.000 0.750 60 E HN -0.301 7.871 8.360 -0.116 0.119 0.448 61 K N -5.452 114.860 120.400 -0.146 0.000 2.525 61 K HA -0.056 4.196 4.320 -0.114 0.000 0.192 61 K C 0.788 177.272 176.600 -0.193 0.000 1.029 61 K CA 1.309 57.512 56.287 -0.141 0.000 1.029 61 K CB -0.331 32.101 32.500 -0.112 0.000 0.814 61 K HN -0.513 7.651 8.250 -0.142 0.000 0.503 62 I N -2.510 117.907 120.570 -0.255 0.000 3.947 62 I HA 0.129 4.144 4.170 -0.259 0.000 0.327 62 I C -0.494 175.384 176.117 -0.397 0.000 1.519 62 I CA -1.003 60.112 61.300 -0.309 0.000 1.122 62 I CB 0.619 38.382 38.000 -0.396 0.000 1.146 62 I HN -0.508 7.392 8.210 -0.250 0.160 0.442 63 T N 1.422 115.729 114.554 -0.411 0.000 2.665 63 T HA -0.251 3.576 4.350 -0.895 -0.014 0.268 63 T C 0.537 174.642 174.700 -0.991 0.000 1.035 63 T CA 3.353 65.036 62.100 -0.694 0.000 1.151 63 T CB 0.336 68.993 68.868 -0.353 0.000 0.862 63 T HN -0.564 7.347 8.240 -0.293 0.153 0.438 64 T N -3.846 110.464 114.554 -0.407 0.000 2.704 64 T HA -0.254 4.193 4.350 0.007 -0.093 0.389 64 T C -0.147 174.473 174.700 -0.134 0.000 1.067 64 T CA 0.510 62.514 62.100 -0.161 0.000 1.082 64 T CB 0.653 69.482 68.868 -0.066 0.000 1.171 64 T HN -0.752 7.322 8.240 -0.276 0.000 0.518 65 V N -1.789 118.158 119.914 0.055 0.000 2.627 65 V HA -0.079 4.117 4.120 0.127 0.000 0.239 65 V C 2.041 178.160 176.094 0.042 0.000 1.077 65 V CA 3.626 65.988 62.300 0.103 0.000 1.103 65 V CB 0.151 32.069 31.823 0.158 0.000 0.802 65 V HN -0.377 7.855 8.190 0.070 0.000 0.482 66 Q N 1.101 120.920 119.800 0.032 0.000 2.308 66 Q HA -0.383 3.978 4.340 0.035 0.000 0.209 66 Q C 1.475 177.482 176.000 0.011 0.000 0.985 66 Q CA 3.275 59.093 55.803 0.024 0.000 0.881 66 Q CB -0.561 28.189 28.738 0.019 0.000 0.917 66 Q HN 0.543 8.835 8.270 0.038 0.000 0.443 67 A N -2.509 120.297 122.820 -0.024 0.000 2.066 67 A HA -0.113 4.193 4.320 -0.023 0.000 0.218 67 A C 1.203 178.770 177.584 -0.029 0.000 1.157 67 A CA 2.029 54.035 52.037 -0.053 0.000 0.670 67 A CB -0.887 18.034 19.000 -0.133 0.000 0.804 67 A HN -0.300 7.793 8.150 -0.040 0.034 0.453 68 A N -4.180 118.634 122.820 -0.009 0.000 2.278 68 A HA 0.119 4.465 4.320 0.043 0.000 0.212 68 A C 0.350 177.983 177.584 0.081 0.000 1.213 68 A CA 1.379 53.438 52.037 0.037 0.000 0.840 68 A CB -0.220 18.800 19.000 0.035 0.000 0.866 68 A HN 0.298 8.258 8.150 -0.010 0.183 0.489 69 I N -3.101 117.511 120.570 0.070 0.000 3.883 69 I HA 0.023 4.238 4.170 0.076 0.000 0.305 69 I C 0.753 176.910 176.117 0.067 0.000 1.247 69 I CA 1.858 63.198 61.300 0.068 0.000 1.350 69 I CB 2.070 40.101 38.000 0.052 0.000 1.194 69 I HN -0.389 7.640 8.210 0.052 0.212 0.441 70 D N 1.054 121.499 120.400 0.076 0.000 2.194 70 D HA -0.212 4.455 4.640 0.044 0.000 0.204 70 D C 1.871 178.241 176.300 0.116 0.000 0.964 70 D CA 3.334 57.380 54.000 0.075 0.000 0.846 70 D CB 0.350 41.193 40.800 0.072 0.000 0.962 70 D HN -0.263 8.149 8.370 0.070 0.000 0.490 71 Y N -0.913 119.372 120.300 -0.025 0.000 2.286 71 Y HA -0.263 4.265 4.550 -0.036 0.000 0.293 71 Y C 1.360 177.236 175.900 -0.039 0.000 1.124 71 Y CA 3.187 61.268 58.100 -0.032 0.000 1.178 71 Y CB 0.528 38.970 38.460 -0.030 0.000 1.010 71 Y HN -0.812 7.619 8.280 0.251 0.000 0.536 72 I N -3.946 116.682 120.570 0.097 0.000 2.500 72 I HA -0.373 3.777 4.170 -0.033 0.000 0.252 72 I C 1.896 177.999 176.117 -0.023 0.000 1.142 72 I CA 1.681 62.996 61.300 0.024 0.000 1.451 72 I CB -1.041 37.013 38.000 0.091 0.000 1.093 72 I HN -0.342 7.957 8.210 0.147 0.000 0.430 73 N N 0.568 119.264 118.700 -0.006 0.000 2.258 73 N HA -0.405 4.322 4.740 -0.021 0.000 0.187 73 N C 1.674 177.125 175.510 -0.097 0.000 1.012 73 N CA 3.735 56.763 53.050 -0.036 0.000 0.870 73 N CB -0.029 38.444 38.487 -0.023 0.000 0.977 73 N HN 0.129 8.417 8.380 0.025 0.107 0.434 74 G N -1.584 107.139 108.800 -0.128 0.000 2.516 74 G HA2 -0.286 3.587 3.960 -0.145 0.000 0.221 74 G HA3 -0.286 3.540 3.960 -0.223 0.000 0.221 74 G C 0.832 175.617 174.900 -0.190 0.000 1.107 74 G CA 1.463 46.459 45.100 -0.174 0.000 0.747 74 G HN -0.467 7.612 8.290 -0.123 0.138 0.567 75 H N 1.730 120.600 119.070 -0.335 0.000 2.387 75 H HA -0.199 3.977 4.556 -0.634 0.000 0.299 75 H C 1.719 176.914 175.328 -0.221 0.000 1.099 75 H CA 2.257 58.021 56.048 -0.474 0.000 1.315 75 H CB 0.260 29.628 29.762 -0.656 0.000 1.380 75 H HN 0.099 8.113 8.280 -0.129 0.188 0.513 76 Q N -0.892 118.641 119.800 -0.445 0.000 1.994 76 Q HA -0.123 3.885 4.340 -0.554 0.000 0.198 76 Q C -0.049 175.834 176.000 -0.195 0.000 0.976 76 Q CA 1.804 57.372 55.803 -0.393 0.000 0.828 76 Q CB 1.073 29.640 28.738 -0.285 0.000 0.894 76 Q HN 0.148 8.122 8.270 -0.311 0.109 0.432 77 A N 0.000 122.731 122.820 -0.148 0.000 0.000 77 A HA 0.000 4.267 4.320 -0.088 0.000 0.000 77 A CA 0.000 51.977 52.037 -0.101 0.000 0.000 77 A CB 0.000 18.952 19.000 -0.080 0.000 0.000 77 A HN 0.000 8.059 8.150 -0.152 0.000 0.000