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 1yjr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGDGVLELVV RGMTCASCVH KIESSLTKHR GILYCSVALA TNKAHIKYDP DATA SEQUENCE EIIGPRDIIH TIESLGFEPS LVKIE 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 M HA 0.000 4.471 4.480 -0.015 0.000 0.000 1 M C 0.000 176.292 176.300 -0.013 0.000 0.000 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.000 1 M CB 0.000 32.594 32.600 -0.010 0.000 0.000 2 G N 2.535 111.326 108.800 -0.014 0.000 2.877 2 G HA2 -0.336 3.645 3.960 -0.015 0.000 0.279 2 G HA3 -0.336 3.633 3.960 -0.007 -0.014 0.279 2 G C -1.673 173.205 174.900 -0.035 0.000 1.431 2 G CA -0.844 44.246 45.100 -0.017 0.000 0.883 2 G HN 0.180 8.461 8.290 -0.016 0.000 0.547 3 D N 0.191 120.563 120.400 -0.046 0.000 10.944 3 D HA -0.476 4.119 4.640 -0.075 0.000 0.358 3 D C -1.593 174.631 176.300 -0.126 0.000 3.120 3 D CA 1.368 55.324 54.000 -0.073 0.000 2.629 3 D CB 0.532 41.305 40.800 -0.045 0.000 1.169 3 D HN 0.176 8.978 8.370 -0.032 -0.451 0.937 4 G N -2.410 106.286 108.800 -0.174 0.000 2.324 4 G HA2 0.079 3.949 3.960 -0.150 0.000 0.293 4 G HA3 0.079 3.876 3.960 -0.272 0.000 0.293 4 G C -2.830 171.907 174.900 -0.272 0.000 1.297 4 G CA -0.456 44.511 45.100 -0.222 0.000 0.853 4 G HN -0.211 7.992 8.290 -0.144 0.000 0.535 5 V N -3.950 115.821 119.914 -0.238 0.000 3.159 5 V HA 0.939 5.097 4.120 -0.177 -0.144 0.308 5 V C -2.606 173.443 176.094 -0.074 0.000 1.190 5 V CA -2.317 59.891 62.300 -0.153 0.000 1.037 5 V CB 3.684 35.453 31.823 -0.090 0.000 1.060 5 V HN 0.032 8.101 8.190 -0.203 0.000 0.437 6 L N 1.299 122.595 121.223 0.120 0.000 2.445 6 L HA 0.473 4.861 4.340 0.081 0.000 0.262 6 L C -2.268 174.694 176.870 0.153 0.000 0.974 6 L CA -0.514 54.426 54.840 0.167 0.000 0.822 6 L CB 5.273 47.530 42.059 0.330 0.000 1.339 6 L HN 0.811 9.166 8.230 0.208 0.000 0.409 7 E N 3.171 123.425 120.200 0.090 0.000 2.175 7 E HA 0.485 5.048 4.350 0.123 -0.139 0.278 7 E C -1.022 175.612 176.600 0.055 0.000 0.969 7 E CA -0.949 55.501 56.400 0.082 0.000 0.796 7 E CB 1.000 30.730 29.700 0.050 0.000 1.104 7 E HN 0.156 8.554 8.360 0.062 0.000 0.395 8 L N -0.738 120.509 121.223 0.039 0.000 2.327 8 L HA 0.715 5.117 4.340 0.010 -0.056 0.258 8 L C -2.157 174.711 176.870 -0.004 0.000 1.024 8 L CA -1.291 53.554 54.840 0.008 0.000 0.825 8 L CB 3.195 45.246 42.059 -0.013 0.000 1.386 8 L HN 0.933 9.192 8.230 0.048 0.000 0.417 9 V N 0.271 120.179 119.914 -0.011 0.000 2.495 9 V HA 0.528 4.776 4.120 -0.023 -0.143 0.298 9 V C -1.539 174.544 176.094 -0.018 0.000 1.031 9 V CA -0.918 61.372 62.300 -0.015 0.000 0.871 9 V CB 3.116 34.937 31.823 -0.004 0.000 0.988 9 V HN 0.963 9.038 8.190 -0.009 0.110 0.432 10 V N 3.723 123.616 119.914 -0.034 0.000 2.340 10 V HA 0.544 4.800 4.120 0.027 -0.120 0.277 10 V C -0.945 175.161 176.094 0.020 0.000 1.017 10 V CA -2.161 60.128 62.300 -0.018 0.000 0.820 10 V CB 0.249 32.001 31.823 -0.119 0.000 1.028 10 V HN 0.776 8.936 8.190 -0.050 0.000 0.436 11 R N 6.225 126.765 120.500 0.067 0.000 2.694 11 R HA -0.191 4.266 4.340 0.060 -0.081 0.268 11 R C 1.164 177.580 176.300 0.194 0.000 1.061 11 R CA 0.749 56.901 56.100 0.087 0.000 1.133 11 R CB 0.228 30.564 30.300 0.060 0.000 1.020 11 R HN -0.423 7.885 8.270 0.063 0.000 0.475 12 G N -0.553 108.359 108.800 0.187 0.000 2.201 12 G HA2 -0.331 3.716 3.960 0.145 0.000 0.212 12 G HA3 -0.331 3.810 3.960 0.302 0.000 0.212 12 G C -0.024 175.101 174.900 0.376 0.000 0.994 12 G CA 0.370 45.627 45.100 0.262 0.000 0.644 12 G HN 0.439 8.798 8.290 0.116 0.000 0.508 13 M N 2.347 122.088 119.600 0.234 0.000 3.593 13 M HA -0.117 4.510 4.480 0.244 0.000 0.204 13 M C -0.722 175.634 176.300 0.094 0.000 1.569 13 M CA -0.075 55.287 55.300 0.104 0.000 1.694 13 M CB -1.777 30.741 32.600 -0.137 0.000 1.149 13 M HN -0.308 8.011 8.290 0.142 0.056 0.552 14 T N 3.754 118.392 114.554 0.140 0.000 2.853 14 T HA -0.178 4.207 4.350 0.058 0.000 0.298 14 T C -0.289 174.446 174.700 0.059 0.000 0.978 14 T CA 1.436 63.585 62.100 0.081 0.000 1.152 14 T CB 0.612 69.525 68.868 0.074 0.000 0.914 14 T HN 0.310 8.614 8.240 0.216 0.065 0.539 15 C N 8.242 127.560 119.300 0.031 0.000 2.594 15 C HA -0.435 4.029 4.460 0.007 0.000 0.258 15 C C -0.101 174.894 174.990 0.008 0.000 1.074 15 C CA 0.824 59.851 59.018 0.015 0.000 2.731 15 C CB -0.815 26.934 27.740 0.015 0.000 1.633 15 C HN 0.743 8.989 8.230 0.027 0.000 0.391 16 A N 4.577 127.394 122.820 -0.005 0.000 5.078 16 A HA -0.702 3.603 4.320 -0.025 0.000 0.342 16 A C 0.288 177.867 177.584 -0.008 0.000 1.749 16 A CA 2.379 54.404 52.037 -0.020 0.000 0.700 16 A CB -1.505 17.475 19.000 -0.035 0.000 1.446 16 A HN 0.558 8.704 8.150 -0.006 0.000 0.395 17 S N 2.248 117.936 115.700 -0.019 0.000 2.498 17 S HA -0.588 3.834 4.470 -0.081 0.000 0.391 17 S C 1.812 176.495 174.600 0.138 0.000 1.216 17 S CA 3.540 61.751 58.200 0.018 0.000 1.870 17 S CB -1.088 62.131 63.200 0.031 0.000 1.585 17 S HN 0.007 8.292 8.310 -0.042 0.000 0.491 18 C N 1.572 120.953 119.300 0.135 0.000 2.369 18 C HA -0.676 3.974 4.460 0.316 0.000 0.273 18 C C 1.884 176.870 174.990 -0.006 0.000 1.172 18 C CA 4.624 63.742 59.018 0.166 0.000 1.791 18 C CB -0.472 27.381 27.740 0.188 0.000 2.086 18 C HN -0.583 7.712 8.230 0.109 0.000 0.459 19 V N -0.186 119.698 119.914 -0.050 0.000 2.223 19 V HA -0.619 3.403 4.120 -0.162 0.000 0.253 19 V C 1.636 177.728 176.094 -0.003 0.000 1.061 19 V CA 5.153 67.408 62.300 -0.074 0.000 1.035 19 V CB -0.735 31.060 31.823 -0.048 0.000 0.653 19 V HN 0.586 8.662 8.190 -0.024 0.100 0.454 20 H N -1.374 117.655 119.070 -0.068 0.000 2.462 20 H HA -0.231 4.280 4.556 -0.076 0.000 0.292 20 H C 2.592 177.904 175.328 -0.025 0.000 1.049 20 H CA 2.943 58.959 56.048 -0.052 0.000 1.334 20 H CB -0.170 29.571 29.762 -0.034 0.000 1.404 20 H HN -0.251 8.070 8.280 0.199 0.078 0.544 21 K N -0.058 120.397 120.400 0.092 0.000 2.103 21 K HA -0.308 3.915 4.320 -0.162 0.000 0.207 21 K C 2.242 178.847 176.600 0.008 0.000 1.048 21 K CA 2.659 58.957 56.287 0.018 0.000 0.930 21 K CB -0.354 32.273 32.500 0.212 0.000 0.716 21 K HN -0.078 8.252 8.250 0.299 0.099 0.444 22 I N -0.698 119.860 120.570 -0.021 0.000 2.130 22 I HA -0.410 3.767 4.170 0.012 0.000 0.234 22 I C 1.194 177.251 176.117 -0.101 0.000 1.067 22 I CA 3.707 64.961 61.300 -0.075 0.000 1.339 22 I CB 0.136 37.989 38.000 -0.245 0.000 1.073 22 I HN -0.012 8.051 8.210 -0.045 0.120 0.405 23 E N -0.210 119.914 120.200 -0.128 0.000 2.048 23 E HA -0.577 3.676 4.350 -0.163 0.000 0.202 23 E C 2.302 178.829 176.600 -0.120 0.000 1.021 23 E CA 3.833 60.148 56.400 -0.142 0.000 0.825 23 E CB -0.161 29.453 29.700 -0.144 0.000 0.756 23 E HN 0.300 8.583 8.360 -0.128 0.000 0.454 24 S N -1.942 113.674 115.700 -0.140 0.000 2.368 24 S HA -0.256 4.155 4.470 -0.098 0.000 0.225 24 S C 2.540 177.087 174.600 -0.089 0.000 1.030 24 S CA 3.472 61.587 58.200 -0.141 0.000 0.999 24 S CB -0.228 62.807 63.200 -0.276 0.000 0.844 24 S HN 0.183 8.272 8.310 -0.165 0.122 0.459 25 S N 2.001 117.653 115.700 -0.080 0.000 2.355 25 S HA -0.222 4.244 4.470 -0.007 0.000 0.222 25 S C 2.416 177.060 174.600 0.073 0.000 1.031 25 S CA 3.044 61.242 58.200 -0.004 0.000 0.993 25 S CB -0.388 62.818 63.200 0.010 0.000 0.859 25 S HN -0.606 7.537 8.310 -0.111 0.100 0.453 26 L N 1.380 122.614 121.223 0.018 0.000 2.079 26 L HA -0.147 4.218 4.340 0.041 0.000 0.210 26 L C 2.405 179.330 176.870 0.093 0.000 1.081 26 L CA 2.935 57.781 54.840 0.010 0.000 0.752 26 L CB -0.513 41.472 42.059 -0.123 0.000 0.896 26 L HN 0.546 8.643 8.230 -0.038 0.109 0.433 27 T N -5.415 109.156 114.554 0.027 0.000 2.996 27 T HA -0.306 4.071 4.350 0.045 0.000 0.271 27 T C 1.251 175.989 174.700 0.063 0.000 1.126 27 T CA 2.565 64.685 62.100 0.034 0.000 1.103 27 T CB -0.334 68.527 68.868 -0.011 0.000 0.870 27 T HN 0.214 8.440 8.240 -0.023 0.000 0.528 28 K N -1.069 119.381 120.400 0.083 0.000 2.148 28 K HA -0.198 4.127 4.320 0.008 0.000 0.204 28 K C 0.726 177.334 176.600 0.014 0.000 1.050 28 K CA 1.307 57.612 56.287 0.030 0.000 0.942 28 K CB 0.281 32.771 32.500 -0.017 0.000 0.724 28 K HN -0.414 7.721 8.250 0.116 0.185 0.446 29 H N 0.266 119.335 119.070 -0.001 0.000 3.046 29 H HA -0.085 4.474 4.556 0.005 0.000 0.303 29 H C 0.453 175.797 175.328 0.025 0.000 1.002 29 H CA 0.421 56.474 56.048 0.007 0.000 1.460 29 H CB 0.238 29.998 29.762 -0.003 0.000 1.493 29 H HN -0.256 8.100 8.280 0.367 0.145 0.559 30 R N 6.852 127.383 120.500 0.051 0.000 4.154 30 R HA -0.207 4.166 4.340 0.055 0.000 0.186 30 R C -0.356 175.995 176.300 0.085 0.000 1.750 30 R CA -0.120 56.011 56.100 0.052 0.000 1.431 30 R CB -2.379 27.930 30.300 0.015 0.000 1.383 30 R HN 0.584 8.839 8.270 -0.026 0.000 0.788 31 G N 0.278 109.151 108.800 0.122 0.000 4.660 31 G HA2 -0.011 4.014 3.960 0.110 0.000 0.217 31 G HA3 -0.011 4.041 3.960 0.154 0.000 0.217 31 G C -2.177 172.834 174.900 0.185 0.000 0.646 31 G CA 0.075 45.259 45.100 0.141 0.000 0.852 31 G HN 0.383 8.671 8.290 0.134 0.083 0.640 32 I N 1.296 121.972 120.570 0.177 0.000 2.359 32 I HA 0.305 4.629 4.170 0.257 0.000 0.294 32 I C -1.475 174.732 176.117 0.150 0.000 0.987 32 I CA -1.828 59.587 61.300 0.190 0.000 1.225 32 I CB 0.891 38.985 38.000 0.156 0.000 1.366 32 I HN -0.515 7.788 8.210 0.154 0.000 0.466 33 L N 8.027 129.347 121.223 0.162 0.000 2.185 33 L HA 0.098 4.516 4.340 0.130 0.000 0.198 33 L C 0.002 177.016 176.870 0.241 0.000 1.079 33 L CA 1.219 56.155 54.840 0.161 0.000 0.780 33 L CB 0.659 42.798 42.059 0.134 0.000 0.955 33 L HN 0.841 9.069 8.230 0.183 0.112 0.462 34 Y N -3.526 116.820 120.300 0.076 0.000 2.479 34 Y HA 0.171 4.739 4.550 0.031 0.000 0.338 34 Y C -2.036 173.885 175.900 0.035 0.000 1.055 34 Y CA -0.559 57.574 58.100 0.054 0.000 1.023 34 Y CB 3.269 41.773 38.460 0.073 0.000 1.287 34 Y HN -0.467 7.985 8.280 0.287 0.000 0.447 35 C N 5.228 124.263 119.300 -0.443 0.000 2.401 35 C HA 0.915 5.364 4.460 -0.238 -0.133 0.356 35 C C -0.985 173.533 174.990 -0.786 0.000 1.192 35 C CA -1.778 56.978 59.018 -0.436 0.000 2.028 35 C CB 3.801 31.354 27.740 -0.313 0.000 2.344 35 C HN 0.274 8.059 8.230 -0.741 0.000 0.525 36 S N 0.978 116.255 115.700 -0.704 0.000 2.511 36 S HA 0.259 4.601 4.470 -0.463 -0.149 0.233 36 S C -1.201 173.203 174.600 -0.326 0.000 1.104 36 S CA -0.521 57.340 58.200 -0.565 0.000 1.129 36 S CB 0.760 63.567 63.200 -0.655 0.000 1.159 36 S HN 0.790 8.768 8.310 -0.553 0.000 0.451 37 V N 6.180 125.950 119.914 -0.241 0.000 2.267 37 V HA 0.013 4.176 4.120 -0.172 -0.147 0.254 37 V C -1.159 174.852 176.094 -0.137 0.000 1.144 37 V CA -0.435 61.753 62.300 -0.186 0.000 0.992 37 V CB -1.109 30.589 31.823 -0.209 0.000 1.199 37 V HN 0.900 9.393 8.190 -0.251 -0.453 0.493 38 A N 7.133 129.895 122.820 -0.097 0.000 2.320 38 A HA 0.305 4.589 4.320 -0.060 0.000 0.287 38 A C -0.394 177.153 177.584 -0.061 0.000 1.181 38 A CA -0.805 51.196 52.037 -0.061 0.000 0.831 38 A CB 1.237 20.223 19.000 -0.024 0.000 1.102 38 A HN 0.640 8.737 8.150 -0.088 0.000 0.513 39 L N 5.016 126.207 121.223 -0.054 0.000 2.068 39 L HA -0.007 4.292 4.340 -0.068 0.000 0.204 39 L C 2.186 179.038 176.870 -0.030 0.000 1.076 39 L CA 2.945 57.755 54.840 -0.050 0.000 0.753 39 L CB -0.784 41.249 42.059 -0.042 0.000 0.910 39 L HN 0.549 8.750 8.230 -0.048 0.000 0.439 40 A N 1.259 124.068 122.820 -0.019 0.000 1.883 40 A HA -0.186 4.128 4.320 -0.008 0.000 0.217 40 A C 1.209 178.789 177.584 -0.008 0.000 1.186 40 A CA 2.836 54.867 52.037 -0.010 0.000 0.624 40 A CB -1.496 17.500 19.000 -0.005 0.000 0.822 40 A HN 0.174 8.312 8.150 -0.020 0.000 0.444 41 T N -2.431 112.119 114.554 -0.008 0.000 3.072 41 T HA -0.147 4.203 4.350 0.001 0.000 0.266 41 T C -0.325 174.369 174.700 -0.010 0.000 1.127 41 T CA 0.202 62.300 62.100 -0.003 0.000 1.107 41 T CB -0.079 68.792 68.868 0.006 0.000 0.910 41 T HN -0.437 7.798 8.240 -0.009 0.000 0.513 42 N N -0.219 118.468 118.700 -0.022 0.000 2.708 42 N HA -0.537 4.236 4.740 -0.049 -0.063 0.249 42 N C -2.086 173.398 175.510 -0.043 0.000 1.097 42 N CA 1.350 54.380 53.050 -0.034 0.000 0.710 42 N CB -0.630 37.847 38.487 -0.017 0.000 1.032 42 N HN -0.086 8.127 8.380 -0.024 0.153 0.551 43 K N -1.792 118.584 120.400 -0.040 0.000 2.292 43 K HA 0.557 4.987 4.320 -0.023 -0.125 0.257 43 K C -2.784 173.787 176.600 -0.050 0.000 0.940 43 K CA -1.331 54.941 56.287 -0.025 0.000 0.811 43 K CB 3.521 36.029 32.500 0.012 0.000 1.120 43 K HN -0.118 8.107 8.250 -0.042 -0.001 0.428 44 A N 6.452 129.241 122.820 -0.052 0.000 2.256 44 A HA 0.603 5.057 4.320 -0.104 -0.197 0.317 44 A C -1.711 175.898 177.584 0.040 0.000 1.318 44 A CA -2.176 49.822 52.037 -0.065 0.000 0.894 44 A CB 1.875 20.805 19.000 -0.116 0.000 1.165 44 A HN 1.002 9.022 8.150 -0.033 0.109 0.525 45 H N 4.605 123.667 119.070 -0.014 0.000 2.487 45 H HA 0.809 5.559 4.556 0.038 -0.171 0.333 45 H C -1.743 173.610 175.328 0.042 0.000 1.114 45 H CA -2.682 53.384 56.048 0.029 0.000 1.310 45 H CB 1.651 31.442 29.762 0.049 0.000 1.462 45 H HN 0.556 8.719 8.280 -0.022 0.103 0.516 46 I N 2.701 123.484 120.570 0.354 0.000 2.466 46 I HA 0.316 4.729 4.170 0.212 -0.116 0.289 46 I C -1.329 175.054 176.117 0.443 0.000 1.026 46 I CA -0.959 60.540 61.300 0.331 0.000 1.078 46 I CB 3.129 41.269 38.000 0.233 0.000 1.249 46 I HN 1.024 9.443 8.210 0.349 0.000 0.429 47 K N 7.863 128.491 120.400 0.379 0.000 2.229 47 K HA 0.442 4.953 4.320 0.088 -0.138 0.247 47 K C -1.474 175.236 176.600 0.183 0.000 1.117 47 K CA -1.332 55.086 56.287 0.218 0.000 1.036 47 K CB -0.856 31.792 32.500 0.246 0.000 1.654 47 K HN 0.811 9.168 8.250 0.349 0.102 0.405 48 Y N -0.825 119.520 120.300 0.075 0.000 2.621 48 Y HA 0.559 5.240 4.550 0.065 -0.093 0.334 48 Y C -1.542 174.385 175.900 0.045 0.000 1.074 48 Y CA -3.440 54.694 58.100 0.057 0.000 1.149 48 Y CB 2.285 40.770 38.460 0.042 0.000 1.302 48 Y HN -0.518 7.663 8.280 -0.165 0.000 0.501 49 D N 0.723 121.134 120.400 0.018 0.000 2.325 49 D HA 0.340 4.897 4.640 -0.139 0.000 0.251 49 D C -0.338 175.981 176.300 0.032 0.000 1.196 49 D CA -2.847 51.129 54.000 -0.040 0.000 0.866 49 D CB 2.411 43.237 40.800 0.043 0.000 1.101 49 D HN 0.154 8.638 8.370 0.191 0.000 0.476 50 P HA 0.015 4.634 4.420 0.332 0.000 0.233 50 P C 0.846 178.202 177.300 0.092 0.000 1.167 50 P CA 1.357 64.494 63.100 0.061 0.000 0.770 50 P CB 0.479 32.148 31.700 -0.052 0.000 0.837 51 E N -0.881 119.350 120.200 0.052 0.000 2.060 51 E HA -0.168 4.209 4.350 0.045 0.000 0.189 51 E C 1.665 178.304 176.600 0.064 0.000 0.974 51 E CA 1.590 58.018 56.400 0.047 0.000 0.808 51 E CB 0.147 29.861 29.700 0.024 0.000 0.768 51 E HN 0.201 8.862 8.360 0.030 -0.282 0.453 52 I N -3.039 117.576 120.570 0.077 0.000 2.803 52 I HA -0.175 4.032 4.170 0.062 0.000 0.227 52 I C 2.097 178.276 176.117 0.103 0.000 1.053 52 I CA 1.833 63.181 61.300 0.079 0.000 1.413 52 I CB -0.092 37.951 38.000 0.071 0.000 1.247 52 I HN 0.015 8.705 8.210 0.075 -0.436 0.423 53 I N 0.181 120.832 120.570 0.136 0.000 2.163 53 I HA -0.368 3.866 4.170 0.106 0.000 0.243 53 I C 0.301 176.496 176.117 0.129 0.000 1.085 53 I CA 1.440 62.821 61.300 0.136 0.000 1.347 53 I CB 0.431 38.529 38.000 0.162 0.000 1.044 53 I HN -0.386 7.912 8.210 0.146 0.000 0.408 54 G N -2.738 106.193 108.800 0.218 0.000 2.787 54 G HA2 -0.290 4.013 3.960 0.328 0.000 0.685 54 G HA3 -0.290 3.754 3.960 0.140 0.000 0.685 54 G C -2.388 172.557 174.900 0.075 0.000 1.437 54 G CA -0.753 44.479 45.100 0.220 0.000 0.872 54 G HN -0.693 7.785 8.290 0.314 0.000 0.566 55 P HA -0.145 4.027 4.420 -0.413 0.000 0.217 55 P C 1.178 178.411 177.300 -0.111 0.000 1.151 55 P CA 2.031 65.080 63.100 -0.084 0.000 0.828 55 P CB 0.208 31.962 31.700 0.090 0.000 0.788 56 R N -2.258 118.241 120.500 -0.001 0.000 2.070 56 R HA -0.376 4.001 4.340 0.061 0.000 0.233 56 R C 1.699 178.051 176.300 0.087 0.000 1.137 56 R CA 3.507 59.650 56.100 0.073 0.000 0.945 56 R CB -1.003 29.366 30.300 0.115 0.000 0.845 56 R HN -0.021 8.251 8.270 0.038 0.020 0.430 57 D N -1.091 119.332 120.400 0.037 0.000 2.103 57 D HA -0.260 4.441 4.640 0.102 0.000 0.190 57 D C 2.460 178.727 176.300 -0.054 0.000 0.997 57 D CA 3.194 57.219 54.000 0.042 0.000 0.833 57 D CB -0.526 40.308 40.800 0.057 0.000 0.961 57 D HN -0.279 8.104 8.370 0.023 0.000 0.447 58 I N 0.076 120.515 120.570 -0.218 0.000 2.069 58 I HA -0.593 3.316 4.170 -0.436 0.000 0.237 58 I C 1.830 177.807 176.117 -0.233 0.000 1.053 58 I CA 4.219 65.313 61.300 -0.344 0.000 1.311 58 I CB 0.072 37.759 38.000 -0.521 0.000 1.030 58 I HN -0.981 7.086 8.210 -0.239 0.000 0.398 59 I N -0.616 119.824 120.570 -0.216 0.000 2.194 59 I HA -0.714 3.337 4.170 -0.198 0.000 0.246 59 I C 2.139 178.073 176.117 -0.306 0.000 1.093 59 I CA 4.650 65.804 61.300 -0.243 0.000 1.355 59 I CB -0.421 37.426 38.000 -0.256 0.000 1.046 59 I HN 0.256 8.336 8.210 -0.216 0.000 0.413 60 H N -1.259 117.783 119.070 -0.046 0.000 2.436 60 H HA -0.173 4.376 4.556 -0.012 0.000 0.294 60 H C 2.580 177.901 175.328 -0.013 0.000 1.048 60 H CA 3.882 59.918 56.048 -0.020 0.000 1.353 60 H CB 0.103 29.858 29.762 -0.011 0.000 1.414 60 H HN 0.277 8.490 8.280 -0.084 0.016 0.536 61 T N 3.190 117.767 114.554 0.038 0.000 2.708 61 T HA -0.345 4.053 4.350 0.080 0.000 0.266 61 T C 1.678 176.389 174.700 0.019 0.000 1.037 61 T CA 5.261 67.379 62.100 0.029 0.000 1.146 61 T CB -0.387 68.450 68.868 -0.053 0.000 0.865 61 T HN 0.425 8.470 8.240 -0.008 0.190 0.435 62 I N 0.656 121.214 120.570 -0.021 0.000 2.163 62 I HA -0.501 3.742 4.170 0.121 0.000 0.243 62 I C 1.587 177.769 176.117 0.108 0.000 1.085 62 I CA 3.269 64.601 61.300 0.054 0.000 1.347 62 I CB -0.988 36.997 38.000 -0.025 0.000 1.044 62 I HN 0.359 8.518 8.210 -0.086 0.000 0.408 63 E N 0.469 120.676 120.200 0.012 0.000 2.035 63 E HA -0.404 4.170 4.350 0.013 -0.216 0.204 63 E C 3.231 179.832 176.600 0.001 0.000 1.025 63 E CA 3.008 59.409 56.400 0.001 0.000 0.835 63 E CB -0.095 29.576 29.700 -0.050 0.000 0.764 63 E HN 0.133 8.352 8.360 -0.055 0.108 0.457 64 S N 0.099 115.813 115.700 0.023 0.000 2.400 64 S HA -0.252 4.217 4.470 -0.001 0.000 0.232 64 S C 1.831 176.410 174.600 -0.035 0.000 1.025 64 S CA 2.748 60.953 58.200 0.008 0.000 0.993 64 S CB -0.178 63.046 63.200 0.040 0.000 0.808 64 S HN 0.118 8.343 8.310 0.046 0.113 0.478 65 L N -2.148 119.067 121.223 -0.014 0.000 2.456 65 L HA -0.152 4.158 4.340 -0.050 0.000 0.224 65 L C -0.277 176.358 176.870 -0.391 0.000 1.148 65 L CA 1.004 55.811 54.840 -0.055 0.000 0.825 65 L CB 0.636 42.791 42.059 0.159 0.000 0.937 65 L HN -0.024 8.025 8.230 0.040 0.205 0.450 66 G N -3.511 105.024 108.800 -0.442 0.000 2.427 66 G HA2 -0.326 3.475 3.960 -0.319 0.000 0.193 66 G HA3 -0.326 3.271 3.960 -0.605 0.000 0.193 66 G C -1.128 173.199 174.900 -0.955 0.000 1.086 66 G CA -0.507 44.237 45.100 -0.593 0.000 0.818 66 G HN -0.022 7.970 8.290 -0.205 0.175 0.490 67 F N -2.234 117.702 119.950 -0.022 0.000 2.664 67 F HA 0.548 5.176 4.527 -0.020 -0.113 0.317 67 F C -1.755 174.025 175.800 -0.033 0.000 1.108 67 F CA -2.168 55.816 58.000 -0.026 0.000 0.957 67 F CB 3.965 42.945 39.000 -0.033 0.000 1.365 67 F HN -0.823 7.403 8.300 -0.123 0.000 0.475 68 E N 0.525 120.832 120.200 0.178 0.000 2.167 68 E HA 0.456 4.833 4.350 0.045 0.000 0.247 68 E C -1.978 174.650 176.600 0.046 0.000 0.961 68 E CA -2.929 53.515 56.400 0.074 0.000 0.797 68 E CB 0.135 29.865 29.700 0.051 0.000 1.182 68 E HN 0.189 8.578 8.360 0.226 0.106 0.437 69 P HA 0.033 4.602 4.420 -0.014 -0.157 0.252 69 P C -1.168 176.114 177.300 -0.029 0.000 1.694 69 P CA -0.539 62.549 63.100 -0.020 0.000 1.163 69 P CB -0.664 31.002 31.700 -0.058 0.000 1.934 70 S N 1.979 117.672 115.700 -0.012 0.000 2.562 70 S HA -0.157 4.409 4.470 -0.012 -0.103 0.281 70 S C -0.433 174.161 174.600 -0.010 0.000 1.333 70 S CA 1.626 59.820 58.200 -0.009 0.000 1.052 70 S CB 1.113 64.313 63.200 -0.000 0.000 0.884 70 S HN -0.003 8.267 8.310 -0.002 0.040 0.506 71 L N 3.322 124.541 121.223 -0.006 0.000 2.436 71 L HA -0.154 4.187 4.340 0.002 0.000 0.265 71 L C -0.235 176.638 176.870 0.005 0.000 1.168 71 L CA 0.840 55.680 54.840 0.001 0.000 0.815 71 L CB 0.305 42.366 42.059 0.004 0.000 1.109 71 L HN 0.762 9.462 8.230 -0.006 -0.473 0.462 72 V N 0.234 120.154 119.914 0.010 0.000 2.426 72 V HA -0.183 3.941 4.120 0.008 0.000 0.242 72 V C 1.491 177.590 176.094 0.008 0.000 1.036 72 V CA 2.382 64.687 62.300 0.010 0.000 1.044 72 V CB 0.385 32.215 31.823 0.013 0.000 0.688 72 V HN 0.211 8.409 8.190 0.014 0.000 0.462 73 K N -1.682 118.724 120.400 0.010 0.000 2.026 73 K HA -0.254 4.070 4.320 0.006 0.000 0.208 73 K C -0.237 176.368 176.600 0.007 0.000 1.048 73 K CA 2.406 58.698 56.287 0.008 0.000 0.929 73 K CB -0.031 32.474 32.500 0.010 0.000 0.713 73 K HN 0.249 8.506 8.250 0.013 0.000 0.439 74 I N -7.762 112.813 120.570 0.008 0.000 3.493 74 I HA 0.172 4.345 4.170 0.007 0.000 0.315 74 I C -2.542 173.579 176.117 0.007 0.000 1.202 74 I CA -2.213 59.092 61.300 0.007 0.000 0.943 74 I CB 2.384 40.389 38.000 0.008 0.000 1.349 74 I HN -0.403 7.812 8.210 0.009 0.000 0.480 75 E N 0.000 120.204 120.200 0.007 0.000 2.725 75 E HA 0.000 4.353 4.350 0.005 0.000 0.291 75 E CA 0.000 56.404 56.400 0.006 0.000 0.976 75 E CB 0.000 29.703 29.700 0.005 0.000 0.812 75 E HN 0.000 8.364 8.360 0.007 0.000 0.440