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 1g25_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDDQGCPRCK TTKYRNPSLK LMVNVCGHTL CESCVDLLFV RGAGNCPECG DATA SEQUENCE TPLRKSNFRV QLFED 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 4.466 4.480 -0.023 0.000 0.227 1 M C 0.000 176.253 176.300 -0.079 0.000 1.140 1 M CA 0.000 55.271 55.300 -0.049 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.031 0.000 1.302 2 D N -1.676 118.635 120.400 -0.148 0.000 3.165 2 D HA 0.210 4.862 4.640 -0.117 -0.083 0.264 2 D C 0.456 176.675 176.300 -0.134 0.000 1.363 2 D CA 0.836 54.694 54.000 -0.237 0.000 1.166 2 D CB 1.070 41.462 40.800 -0.679 0.000 1.291 2 D HN -0.172 8.109 8.370 -0.147 0.000 0.390 3 D N -1.777 118.531 120.400 -0.154 0.000 3.369 3 D HA -0.261 4.349 4.640 -0.050 0.000 0.217 3 D C -0.330 175.992 176.300 0.038 0.000 1.532 3 D CA 1.374 55.347 54.000 -0.046 0.000 1.126 3 D CB -0.516 40.278 40.800 -0.010 0.000 0.683 3 D HN -0.339 7.901 8.370 -0.217 0.000 0.827 4 Q N 2.011 121.851 119.800 0.067 0.000 2.500 4 Q HA -0.249 4.165 4.340 0.123 0.000 0.213 4 Q C -0.301 175.792 176.000 0.155 0.000 0.974 4 Q CA 0.582 56.449 55.803 0.106 0.000 0.918 4 Q CB 0.351 29.126 28.738 0.063 0.000 0.980 4 Q HN 0.348 8.644 8.270 0.044 0.000 0.505 5 G N -2.018 106.885 108.800 0.171 0.000 2.862 5 G HA2 -0.290 3.854 3.960 0.209 0.000 0.686 5 G HA3 -0.290 3.802 3.960 0.219 0.000 0.686 5 G C -1.366 173.585 174.900 0.085 0.000 1.134 5 G CA -1.002 44.209 45.100 0.185 0.000 0.791 5 G HN -0.646 7.644 8.290 0.123 0.075 0.592 6 C N 4.028 123.366 119.300 0.062 0.000 2.837 6 C HA -0.184 4.292 4.460 0.027 0.000 0.392 6 C C -0.017 174.980 174.990 0.011 0.000 1.226 6 C CA -1.647 57.386 59.018 0.026 0.000 1.766 6 C CB -0.469 27.276 27.740 0.008 0.000 2.631 6 C HN 0.257 8.533 8.230 0.077 0.000 0.656 7 P HA -0.040 4.374 4.420 -0.010 0.000 0.210 7 P C 1.627 178.910 177.300 -0.029 0.000 1.173 7 P CA 1.722 64.814 63.100 -0.014 0.000 0.898 7 P CB 0.989 32.679 31.700 -0.016 0.000 0.758 8 R N -0.181 120.294 120.500 -0.042 0.000 2.109 8 R HA -0.236 4.074 4.340 -0.049 0.000 0.227 8 R C 2.223 178.490 176.300 -0.054 0.000 1.132 8 R CA 3.019 59.085 56.100 -0.056 0.000 0.907 8 R CB 0.299 30.546 30.300 -0.088 0.000 0.825 8 R HN -0.397 7.847 8.270 -0.043 0.000 0.432 9 C N -1.841 117.422 119.300 -0.061 0.000 2.439 9 C HA 0.305 4.735 4.460 -0.050 0.000 0.411 9 C C -1.280 173.689 174.990 -0.035 0.000 1.337 9 C CA -3.486 55.501 59.018 -0.052 0.000 1.716 9 C CB -2.644 25.059 27.740 -0.062 0.000 2.332 9 C HN -0.169 8.018 8.230 -0.071 0.000 0.594 10 K N 1.391 121.774 120.400 -0.029 0.000 2.196 10 K HA -0.342 4.098 4.320 0.003 -0.117 0.254 10 K C -0.421 176.165 176.600 -0.022 0.000 1.303 10 K CA 1.639 57.917 56.287 -0.015 0.000 1.306 10 K CB -0.987 31.500 32.500 -0.023 0.000 0.803 10 K HN -0.626 7.516 8.250 -0.032 0.089 0.469 11 T N 3.237 117.794 114.554 0.004 0.000 3.694 11 T HA 0.025 4.361 4.350 -0.025 0.000 0.309 11 T C 0.512 175.242 174.700 0.050 0.000 0.869 11 T CA 1.739 63.840 62.100 0.003 0.000 1.060 11 T CB 0.831 69.686 68.868 -0.022 0.000 1.119 11 T HN 0.057 8.309 8.240 0.020 0.000 0.576 12 T N 4.466 119.042 114.554 0.036 0.000 2.674 12 T HA -0.425 3.943 4.350 0.031 0.000 0.198 12 T C 1.321 176.066 174.700 0.075 0.000 1.562 12 T CA 3.563 65.688 62.100 0.041 0.000 1.491 12 T CB -0.598 68.281 68.868 0.017 0.000 0.915 12 T HN -0.449 7.800 8.240 0.015 0.000 0.365 13 K N 1.626 122.063 120.400 0.061 0.000 2.206 13 K HA -0.486 4.025 4.320 0.037 -0.168 0.211 13 K C 1.854 178.501 176.600 0.077 0.000 1.047 13 K CA 3.090 59.409 56.287 0.053 0.000 0.933 13 K CB -1.068 31.453 32.500 0.036 0.000 0.721 13 K HN 0.142 8.419 8.250 0.045 0.000 0.471 14 Y N -0.606 119.693 120.300 -0.000 0.000 2.200 14 Y HA -0.216 4.494 4.550 0.001 -0.160 0.290 14 Y C 1.613 177.512 175.900 -0.001 0.000 1.137 14 Y CA 2.220 60.319 58.100 -0.001 0.000 1.163 14 Y CB -0.143 38.315 38.460 -0.003 0.000 0.988 14 Y HN -0.210 8.179 8.280 0.227 0.027 0.518 15 R N -3.054 117.601 120.500 0.258 0.000 2.064 15 R HA -0.087 4.355 4.340 0.169 0.000 0.221 15 R C 0.038 176.391 176.300 0.088 0.000 1.136 15 R CA 0.995 57.182 56.100 0.145 0.000 0.980 15 R CB 0.705 31.049 30.300 0.073 0.000 0.876 15 R HN 0.103 8.312 8.270 0.214 0.189 0.437 16 N N 0.152 118.893 118.700 0.067 0.000 2.442 16 N HA 0.139 4.899 4.740 0.034 0.000 0.265 16 N C -1.923 173.609 175.510 0.037 0.000 1.138 16 N CA -1.476 51.599 53.050 0.041 0.000 0.956 16 N CB 0.551 39.056 38.487 0.031 0.000 1.067 16 N HN 0.074 8.374 8.380 0.074 0.124 0.474 17 P HA 0.333 4.762 4.420 0.014 0.000 0.241 17 P C -1.723 175.592 177.300 0.024 0.000 1.783 17 P CA -0.363 62.749 63.100 0.021 0.000 1.052 17 P CB -0.009 31.701 31.700 0.018 0.000 1.594 18 S N -1.221 114.494 115.700 0.026 0.000 2.645 18 S HA 0.119 4.612 4.470 0.037 0.000 0.168 18 S C -1.219 173.398 174.600 0.027 0.000 0.988 18 S CA 0.105 58.322 58.200 0.029 0.000 1.132 18 S CB -0.069 63.144 63.200 0.022 0.000 1.691 18 S HN -0.138 8.104 8.310 0.026 0.084 0.457 19 L N -3.977 117.265 121.223 0.032 0.000 3.060 19 L HA 0.806 5.161 4.340 0.025 0.000 0.235 19 L C -2.133 174.761 176.870 0.040 0.000 1.868 19 L CA -1.245 53.612 54.840 0.029 0.000 1.901 19 L CB 1.854 43.927 42.059 0.022 0.000 2.022 19 L HN -0.395 7.856 8.230 0.035 0.000 0.554 20 K N -4.920 115.503 120.400 0.038 0.000 2.818 20 K HA 0.059 4.409 4.320 0.051 0.000 0.287 20 K C -2.513 174.117 176.600 0.048 0.000 1.061 20 K CA -0.319 55.998 56.287 0.049 0.000 0.858 20 K CB 1.382 33.917 32.500 0.059 0.000 1.456 20 K HN -0.230 8.234 8.250 0.030 -0.197 0.364 21 L N -0.635 120.623 121.223 0.058 0.000 2.329 21 L HA 0.324 4.699 4.340 0.054 -0.003 0.279 21 L C 0.191 177.118 176.870 0.094 0.000 1.014 21 L CA -0.944 53.936 54.840 0.065 0.000 0.814 21 L CB 1.669 43.765 42.059 0.061 0.000 1.257 21 L HN -0.016 8.250 8.230 0.059 0.000 0.424 22 M N 2.615 122.290 119.600 0.126 0.000 2.336 22 M HA 0.516 5.307 4.480 0.145 -0.224 0.342 22 M C -0.524 175.906 176.300 0.218 0.000 1.128 22 M CA -0.904 54.504 55.300 0.181 0.000 1.016 22 M CB 1.344 34.098 32.600 0.257 0.000 1.665 22 M HN 1.097 9.340 8.290 0.114 0.116 0.445 23 V N 2.211 122.228 119.914 0.172 0.000 3.134 23 V HA 0.065 4.298 4.120 0.188 0.000 0.313 23 V C -1.388 174.792 176.094 0.143 0.000 1.069 23 V CA -0.691 61.703 62.300 0.158 0.000 1.048 23 V CB 2.071 33.949 31.823 0.091 0.000 1.119 23 V HN 0.233 8.430 8.190 0.136 0.075 0.461 24 N N -0.727 118.037 118.700 0.107 0.000 2.701 24 N HA 0.528 5.455 4.740 -0.141 -0.272 0.290 24 N C 0.677 176.155 175.510 -0.053 0.000 1.338 24 N CA -1.574 51.462 53.050 -0.024 0.000 0.799 24 N CB 2.234 40.750 38.487 0.048 0.000 1.491 24 N HN -0.178 8.280 8.380 0.130 0.000 0.540 25 V N 0.180 120.028 119.914 -0.110 0.000 2.232 25 V HA -0.540 3.528 4.120 -0.087 0.000 0.254 25 V C 0.330 176.385 176.094 -0.065 0.000 1.058 25 V CA 4.355 66.604 62.300 -0.085 0.000 1.048 25 V CB 0.375 32.144 31.823 -0.090 0.000 0.668 25 V HN 0.298 8.629 8.190 -0.187 -0.254 0.462 26 C N -4.992 114.279 119.300 -0.048 0.000 2.395 26 C HA -0.180 4.230 4.460 -0.084 0.000 0.287 26 C C 0.629 175.502 174.990 -0.194 0.000 1.281 26 C CA -0.070 58.892 59.018 -0.094 0.000 1.818 26 C CB -2.421 25.301 27.740 -0.029 0.000 1.990 26 C HN -0.071 8.146 8.230 -0.022 0.000 0.516 27 G N 2.273 110.993 108.800 -0.133 0.000 2.799 27 G HA2 -0.296 3.697 3.960 -0.045 0.000 0.271 27 G HA3 -0.296 3.580 3.960 -0.140 0.000 0.271 27 G C -1.758 173.019 174.900 -0.205 0.000 1.067 27 G CA 0.143 45.166 45.100 -0.128 0.000 1.251 27 G HN 0.169 8.240 8.290 -0.059 0.184 0.560 28 H N 0.529 119.631 119.070 0.053 0.000 5.120 28 H HA 0.080 4.663 4.556 0.045 0.000 0.090 28 H C -0.694 174.675 175.328 0.069 0.000 1.292 28 H CA -0.413 55.670 56.048 0.058 0.000 0.528 28 H CB 3.679 33.482 29.762 0.067 0.000 1.593 28 H HN -0.213 8.264 8.280 0.129 -0.120 0.138 29 T N -0.401 114.310 114.554 0.261 0.000 3.559 29 T HA 0.022 4.466 4.350 0.156 0.000 0.391 29 T C -2.360 172.427 174.700 0.144 0.000 1.522 29 T CA 0.317 62.516 62.100 0.165 0.000 1.159 29 T CB 1.546 70.488 68.868 0.122 0.000 1.384 29 T HN -0.210 8.259 8.240 0.305 -0.046 0.475 30 L N 7.223 128.529 121.223 0.138 0.000 2.529 30 L HA 0.406 4.772 4.340 0.042 0.000 0.260 30 L C -1.409 175.482 176.870 0.035 0.000 0.997 30 L CA -1.213 53.678 54.840 0.084 0.000 0.885 30 L CB 3.043 45.201 42.059 0.166 0.000 1.185 30 L HN 0.237 8.471 8.230 0.145 0.083 0.442 31 C N 6.504 125.807 119.300 0.006 0.000 2.939 31 C HA -0.191 4.284 4.460 0.025 0.000 0.377 31 C C 0.568 175.543 174.990 -0.026 0.000 1.266 31 C CA 1.170 60.189 59.018 0.001 0.000 1.931 31 C CB 1.845 29.581 27.740 -0.008 0.000 2.591 31 C HN 0.769 9.001 8.230 0.004 0.000 0.733 32 E N 1.368 121.560 120.200 -0.013 0.000 2.077 32 E HA -0.424 3.919 4.350 -0.013 0.000 0.193 32 E C 2.078 178.633 176.600 -0.074 0.000 0.989 32 E CA 3.217 59.602 56.400 -0.025 0.000 0.800 32 E CB -1.185 28.514 29.700 -0.002 0.000 0.746 32 E HN 0.119 8.480 8.360 0.003 0.000 0.452 33 S N 0.274 115.931 115.700 -0.072 0.000 2.555 33 S HA -0.107 4.385 4.470 -0.097 -0.080 0.230 33 S C 1.059 175.557 174.600 -0.170 0.000 0.978 33 S CA 2.491 60.631 58.200 -0.100 0.000 0.934 33 S CB -0.241 62.919 63.200 -0.066 0.000 0.766 33 S HN -0.386 7.896 8.310 -0.047 0.000 0.533 34 C N 2.548 121.726 119.300 -0.203 0.000 2.576 34 C HA -0.000 4.296 4.460 -0.273 0.000 0.281 34 C C 2.052 176.665 174.990 -0.629 0.000 1.292 34 C CA 3.632 62.461 59.018 -0.315 0.000 1.697 34 C CB -0.770 26.832 27.740 -0.230 0.000 2.109 34 C HN -0.318 7.620 8.230 -0.153 0.200 0.497 35 V N 0.014 119.513 119.914 -0.692 0.000 2.511 35 V HA -0.561 1.898 4.120 -2.768 0.000 0.257 35 V C 1.543 177.000 176.094 -1.062 0.000 1.088 35 V CA 4.129 65.667 62.300 -1.271 0.000 1.098 35 V CB -0.428 31.201 31.823 -0.323 0.000 0.674 35 V HN -0.361 7.583 8.190 -0.409 0.000 0.470 36 D N -0.207 119.877 120.400 -0.527 0.000 2.120 36 D HA -0.191 4.326 4.640 -0.205 0.000 0.202 36 D C 2.130 178.243 176.300 -0.313 0.000 0.972 36 D CA 3.217 57.037 54.000 -0.300 0.000 0.837 36 D CB 0.054 40.751 40.800 -0.171 0.000 0.989 36 D HN -0.594 7.478 8.370 -0.419 0.046 0.469 37 L N -1.164 119.863 121.223 -0.327 0.000 2.375 37 L HA 0.023 4.267 4.340 -0.160 0.000 0.215 37 L C 2.061 178.761 176.870 -0.283 0.000 1.108 37 L CA 1.744 56.445 54.840 -0.233 0.000 0.830 37 L CB 0.304 42.259 42.059 -0.173 0.000 0.959 37 L HN -0.901 7.061 8.230 -0.338 0.065 0.457 38 L N -0.282 120.628 121.223 -0.523 0.000 2.056 38 L HA -0.255 3.958 4.340 -0.212 0.000 0.207 38 L C 1.587 178.372 176.870 -0.142 0.000 1.078 38 L CA 3.375 57.947 54.840 -0.448 0.000 0.749 38 L CB -0.792 40.761 42.059 -0.843 0.000 0.901 38 L HN 0.798 8.493 8.230 -0.691 0.121 0.433 39 F N -3.892 115.979 119.950 -0.132 0.000 2.262 39 F HA -0.007 4.631 4.527 -0.035 -0.132 0.292 39 F C 2.872 178.649 175.800 -0.038 0.000 1.081 39 F CA 0.635 58.592 58.000 -0.072 0.000 1.355 39 F CB -1.031 37.911 39.000 -0.095 0.000 1.069 39 F HN -0.797 6.818 8.300 -1.141 0.000 0.506 40 V N -3.069 116.897 119.914 0.086 0.000 2.828 40 V HA -0.354 3.807 4.120 0.069 0.000 0.260 40 V C 0.680 176.793 176.094 0.032 0.000 1.101 40 V CA 3.176 65.502 62.300 0.045 0.000 1.123 40 V CB -0.322 31.495 31.823 -0.009 0.000 0.704 40 V HN -0.576 7.606 8.190 -0.014 0.000 0.493 41 R N -3.801 116.715 120.500 0.027 0.000 2.437 41 R HA 0.199 4.549 4.340 0.018 0.000 0.257 41 R C 0.154 176.483 176.300 0.048 0.000 0.927 41 R CA -1.224 54.888 56.100 0.021 0.000 1.078 41 R CB 0.406 30.701 30.300 -0.008 0.000 1.161 41 R HN -0.302 7.917 8.270 0.021 0.064 0.529 42 G N -2.397 106.456 108.800 0.089 0.000 4.308 42 G HA2 -0.023 3.981 3.960 0.073 0.000 0.198 42 G HA3 -0.023 3.993 3.960 0.093 0.000 0.198 42 G C -1.624 173.362 174.900 0.145 0.000 0.980 42 G CA 0.304 45.463 45.100 0.099 0.000 0.961 42 G HN -0.391 7.819 8.290 0.117 0.150 0.318 43 A N 1.753 124.726 122.820 0.256 0.000 1.745 43 A HA -0.219 4.379 4.320 0.463 0.000 0.374 43 A C -0.412 177.262 177.584 0.149 0.000 0.861 43 A CA 0.740 52.929 52.037 0.253 0.000 0.509 43 A CB -1.152 17.921 19.000 0.122 0.000 2.176 43 A HN 0.101 8.337 8.150 0.297 0.092 0.304 44 G N 0.164 109.084 108.800 0.199 0.000 2.189 44 G HA2 -0.173 3.854 3.960 0.112 0.000 0.113 44 G HA3 -0.173 3.838 3.960 0.085 0.000 0.113 44 G C -2.008 172.985 174.900 0.155 0.000 1.038 44 G CA -0.522 44.659 45.100 0.135 0.000 0.704 44 G HN 0.290 8.774 8.290 0.324 0.000 0.490 45 N N -1.232 117.605 118.700 0.228 0.000 2.594 45 N HA 0.137 5.078 4.740 0.135 -0.120 0.280 45 N C -1.259 174.380 175.510 0.216 0.000 1.156 45 N CA -0.544 52.611 53.050 0.175 0.000 0.831 45 N CB 1.557 40.123 38.487 0.131 0.000 1.379 45 N HN -0.605 7.974 8.380 0.332 0.000 0.536 46 C N 4.137 123.560 119.300 0.205 0.000 2.494 46 C HA -0.071 4.577 4.460 0.313 0.000 0.399 46 C C 0.157 175.229 174.990 0.135 0.000 1.388 46 C CA -0.029 59.119 59.018 0.218 0.000 1.657 46 C CB 0.666 28.519 27.740 0.188 0.000 2.585 46 C HN -0.123 8.210 8.230 0.172 0.000 0.601 47 P HA -0.110 4.323 4.420 0.023 0.000 0.234 47 P C -1.347 175.942 177.300 -0.018 0.000 1.167 47 P CA 1.526 64.648 63.100 0.036 0.000 0.763 47 P CB -0.154 31.564 31.700 0.031 0.000 0.835 48 E N -6.164 114.004 120.200 -0.055 0.000 3.590 48 E HA 0.063 4.357 4.350 -0.093 0.000 0.223 48 E C 0.466 176.991 176.600 -0.124 0.000 1.195 48 E CA 0.197 56.512 56.400 -0.141 0.000 1.670 48 E CB 0.716 30.234 29.700 -0.304 0.000 1.578 48 E HN -0.513 7.754 8.360 -0.014 0.085 0.763 49 C N -0.645 118.577 119.300 -0.130 0.000 2.559 49 C HA 0.491 4.944 4.460 -0.012 0.000 0.300 49 C C 0.914 175.939 174.990 0.058 0.000 1.288 49 C CA -1.803 57.218 59.018 0.005 0.000 1.699 49 C CB -0.318 27.512 27.740 0.149 0.000 1.819 49 C HN -0.339 7.775 8.230 -0.193 0.000 0.600 50 G N 1.729 110.561 108.800 0.053 0.000 2.420 50 G HA2 -0.492 3.722 3.960 0.084 0.000 0.305 50 G HA3 -0.492 3.500 3.960 0.052 0.000 0.305 50 G C -0.028 174.921 174.900 0.083 0.000 0.971 50 G CA 1.148 46.290 45.100 0.070 0.000 0.843 50 G HN -0.178 8.024 8.290 0.030 0.105 0.512 51 T N 2.122 116.738 114.554 0.103 0.000 2.946 51 T HA -0.169 4.223 4.350 0.069 0.000 0.312 51 T C -1.204 173.539 174.700 0.073 0.000 1.066 51 T CA 1.052 63.203 62.100 0.085 0.000 1.138 51 T CB 0.653 69.581 68.868 0.101 0.000 1.014 51 T HN -0.680 7.583 8.240 0.128 0.053 0.544 52 P HA -0.032 4.418 4.420 0.049 0.000 0.249 52 P C -1.521 175.793 177.300 0.022 0.000 1.737 52 P CA -0.766 62.357 63.100 0.038 0.000 1.128 52 P CB -0.503 31.212 31.700 0.024 0.000 1.942 53 L N 2.749 123.992 121.223 0.032 0.000 2.737 53 L HA -0.340 3.972 4.340 -0.047 0.000 0.275 53 L C 1.309 178.152 176.870 -0.045 0.000 1.179 53 L CA 0.997 55.822 54.840 -0.024 0.000 0.970 53 L CB 0.213 42.267 42.059 -0.009 0.000 1.268 53 L HN -0.346 7.897 8.230 0.069 0.028 0.485 54 R N 2.808 123.271 120.500 -0.061 0.000 2.204 54 R HA -0.334 3.985 4.340 -0.035 0.000 0.253 54 R C -0.298 175.964 176.300 -0.064 0.000 1.172 54 R CA 2.158 58.225 56.100 -0.055 0.000 0.994 54 R CB 0.200 30.462 30.300 -0.063 0.000 0.874 54 R HN 0.201 8.431 8.270 -0.067 0.000 0.462 55 K N -2.890 117.450 120.400 -0.100 0.000 2.232 55 K HA -0.001 4.277 4.320 -0.070 0.000 0.348 55 K C -1.787 174.704 176.600 -0.182 0.000 1.653 55 K CA 0.186 56.412 56.287 -0.103 0.000 1.028 55 K CB -1.000 31.451 32.500 -0.083 0.000 1.411 55 K HN -0.651 7.469 8.250 -0.133 0.050 0.463 56 S N 4.893 120.483 115.700 -0.184 0.000 4.114 56 S HA -0.473 4.028 4.470 0.052 0.000 0.618 56 S C -1.758 172.122 174.600 -1.199 0.000 1.937 56 S CA 2.089 60.119 58.200 -0.284 0.000 4.228 56 S CB -0.130 62.989 63.200 -0.134 0.000 0.216 56 S HN 0.771 9.023 8.310 -0.097 0.000 0.528 57 N N 0.452 118.469 118.700 -1.138 0.000 2.552 57 N HA -0.245 4.189 4.740 -0.510 0.000 0.276 57 N C -2.151 172.348 175.510 -1.685 0.000 1.526 57 N CA 0.925 53.364 53.050 -1.018 0.000 1.048 57 N CB -0.127 37.973 38.487 -0.644 0.000 0.866 57 N HN 0.017 8.073 8.380 -0.541 0.000 0.477 58 F N -1.546 118.423 119.950 0.031 0.000 3.051 58 F HA 0.290 5.143 4.527 0.102 -0.264 0.363 58 F C -0.194 175.653 175.800 0.078 0.000 1.257 58 F CA -1.748 56.313 58.000 0.102 0.000 1.126 58 F CB 1.769 40.905 39.000 0.226 0.000 1.476 58 F HN -0.373 7.843 8.300 -0.139 0.000 0.576 59 R N 3.261 123.852 120.500 0.151 0.000 2.248 59 R HA 0.289 4.690 4.340 0.102 0.000 0.337 59 R C -1.061 175.312 176.300 0.122 0.000 1.106 59 R CA -0.884 55.280 56.100 0.107 0.000 0.959 59 R CB -0.194 30.137 30.300 0.053 0.000 1.075 59 R HN 0.702 9.038 8.270 0.109 0.000 0.480 60 V N 4.348 124.336 119.914 0.124 0.000 2.904 60 V HA 0.078 4.462 4.120 0.111 -0.197 0.305 60 V C -0.290 175.854 176.094 0.083 0.000 1.067 60 V CA -1.382 60.982 62.300 0.106 0.000 1.044 60 V CB 2.258 34.143 31.823 0.104 0.000 1.050 60 V HN 0.071 8.338 8.190 0.129 0.000 0.475 61 Q N 3.623 123.470 119.800 0.079 0.000 2.943 61 Q HA 0.139 4.529 4.340 0.083 0.000 0.305 61 Q C -2.568 173.485 176.000 0.088 0.000 0.873 61 Q CA -0.356 55.496 55.803 0.083 0.000 0.773 61 Q CB 1.573 30.357 28.738 0.077 0.000 1.501 61 Q HN -0.307 8.010 8.270 0.080 0.000 0.442 62 L N -2.624 118.667 121.223 0.114 0.000 1.728 62 L HA 0.148 4.529 4.340 0.070 0.000 0.193 62 L C 0.043 176.995 176.870 0.137 0.000 1.247 62 L CA 1.156 56.058 54.840 0.104 0.000 1.304 62 L CB 0.485 42.604 42.059 0.100 0.000 2.616 62 L HN 0.219 8.534 8.230 0.142 0.000 0.504 63 F N 2.010 121.965 119.950 0.009 0.000 2.025 63 F HA -0.206 4.323 4.527 0.003 0.000 0.297 63 F C 0.191 175.994 175.800 0.005 0.000 1.132 63 F CA 3.620 61.624 58.000 0.005 0.000 1.191 63 F CB 0.060 39.064 39.000 0.007 0.000 0.963 63 F HN -0.195 8.300 8.300 0.325 0.000 0.481 64 E N -0.229 120.050 120.200 0.131 0.000 4.156 64 E HA -0.391 3.998 4.350 0.065 0.000 0.158 64 E C -1.804 174.748 176.600 -0.080 0.000 1.861 64 E CA 0.426 56.837 56.400 0.018 0.000 0.926 64 E CB -0.176 29.509 29.700 -0.026 0.000 1.062 64 E HN -0.220 8.303 8.360 0.273 0.000 0.347 65 D N 0.000 120.414 120.400 0.024 0.000 0.000 65 D HA 0.000 4.600 4.640 -0.066 0.000 0.000 65 D CA 0.000 53.992 54.000 -0.014 0.000 0.000 65 D CB 0.000 40.735 40.800 -0.109 0.000 0.000 65 D HN 0.000 8.440 8.370 0.117 0.000 0.000