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 2jz7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIFEDKFIIT TADEIPGLQL YSLGIASTIS DNVDEIVENL RKQVKAKGGM DATA SEQUENCE GLIAFRITCA DGKFLGYGTI VKADEAQFTM A 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 4.596 4.480 0.193 0.000 0.227 1 M C 0.000 176.454 176.300 0.256 0.000 1.140 1 M CA 0.000 55.398 55.300 0.164 0.000 0.988 1 M CB 0.000 32.650 32.600 0.083 0.000 1.302 2 I N 2.172 122.915 120.570 0.289 0.000 8.030 2 I HA -0.319 3.888 4.170 0.062 0.000 0.126 2 I C -2.112 174.169 176.117 0.274 0.000 1.796 2 I CA 0.159 61.562 61.300 0.172 0.000 2.138 2 I CB -1.636 36.421 38.000 0.095 0.000 3.659 2 I HN 0.198 8.573 8.210 0.274 0.000 0.199 3 F N 2.063 122.022 119.950 0.015 0.000 2.689 3 F HA 0.361 4.902 4.527 0.024 0.000 0.332 3 F C -1.753 174.060 175.800 0.022 0.000 1.209 3 F CA -0.943 57.069 58.000 0.021 0.000 1.028 3 F CB 1.451 40.464 39.000 0.022 0.000 1.291 3 F HN -0.304 7.809 8.300 -0.312 0.000 0.500 4 E N 3.662 123.827 120.200 -0.058 0.000 2.357 4 E HA -0.047 4.163 4.350 -0.232 0.000 0.202 4 E C -0.135 176.479 176.600 0.023 0.000 0.855 4 E CA 0.730 57.065 56.400 -0.107 0.000 1.048 4 E CB 0.421 30.065 29.700 -0.093 0.000 1.037 4 E HN 0.339 8.725 8.360 0.044 0.000 0.499 5 D N -1.928 118.509 120.400 0.062 0.000 2.855 5 D HA -0.003 4.683 4.640 0.077 0.000 0.257 5 D C 1.051 177.432 176.300 0.135 0.000 1.542 5 D CA 0.192 54.239 54.000 0.079 0.000 1.164 5 D CB 1.219 42.042 40.800 0.039 0.000 1.004 5 D HN -0.298 8.105 8.370 0.056 0.000 0.293 6 K N -2.123 118.344 120.400 0.112 0.000 10.859 6 K HA -0.470 3.912 4.320 0.103 0.000 0.526 6 K C -0.929 175.762 176.600 0.153 0.000 0.383 6 K CA 1.975 58.343 56.287 0.136 0.000 1.942 6 K CB -0.917 31.691 32.500 0.180 0.000 0.770 6 K HN -0.087 8.211 8.250 0.080 0.000 1.211 7 F N 1.594 121.570 119.950 0.043 0.000 2.411 7 F HA 0.251 4.984 4.527 0.014 -0.198 0.355 7 F C -0.960 174.845 175.800 0.009 0.000 1.117 7 F CA -0.314 57.698 58.000 0.020 0.000 1.139 7 F CB 1.248 40.258 39.000 0.017 0.000 1.120 7 F HN -0.054 8.373 8.300 0.308 0.059 0.493 8 I N 7.785 127.955 120.570 -0.666 0.000 2.533 8 I HA 0.300 4.288 4.170 -0.302 0.000 0.290 8 I C -2.118 173.633 176.117 -0.609 0.000 1.056 8 I CA -1.059 59.966 61.300 -0.458 0.000 1.057 8 I CB 3.763 41.632 38.000 -0.219 0.000 1.240 8 I HN -0.270 7.470 8.210 -0.782 0.000 0.423 9 I N 6.997 127.308 120.570 -0.432 0.000 2.466 9 I HA 0.689 4.864 4.170 -0.334 -0.205 0.289 9 I C -1.378 174.633 176.117 -0.176 0.000 1.026 9 I CA -1.367 59.731 61.300 -0.336 0.000 1.078 9 I CB 2.230 40.028 38.000 -0.336 0.000 1.249 9 I HN 0.320 8.350 8.210 -0.300 0.000 0.429 10 T N 8.873 123.363 114.554 -0.108 0.000 2.841 10 T HA 0.385 4.707 4.350 -0.048 0.000 0.283 10 T C -0.895 173.818 174.700 0.023 0.000 1.000 10 T CA -1.951 60.123 62.100 -0.042 0.000 0.977 10 T CB 1.699 70.548 68.868 -0.032 0.000 0.979 10 T HN 0.053 8.232 8.240 -0.102 0.000 0.446 11 T N 8.146 122.726 114.554 0.043 0.000 2.875 11 T HA -0.014 4.524 4.350 0.182 -0.079 0.307 11 T C -0.761 173.978 174.700 0.066 0.000 1.013 11 T CA 0.089 62.252 62.100 0.105 0.000 0.970 11 T CB -0.503 68.429 68.868 0.108 0.000 0.986 11 T HN 0.312 8.563 8.240 0.019 0.000 0.536 12 A N 6.636 129.494 122.820 0.064 0.000 1.701 12 A HA -0.369 3.978 4.320 0.045 0.000 0.223 12 A C -1.709 175.893 177.584 0.031 0.000 1.303 12 A CA 1.153 53.216 52.037 0.043 0.000 0.689 12 A CB -0.447 18.576 19.000 0.038 0.000 1.177 12 A HN 0.274 8.554 8.150 0.083 -0.080 0.227 13 D N 0.198 120.614 120.400 0.026 0.000 4.881 13 D HA -0.073 4.576 4.640 0.016 0.000 0.314 13 D C -1.030 175.279 176.300 0.014 0.000 1.803 13 D CA 0.183 54.193 54.000 0.016 0.000 0.989 13 D CB 1.126 41.932 40.800 0.009 0.000 1.581 13 D HN -0.403 7.984 8.370 0.029 0.000 0.690 14 E N -2.430 117.775 120.200 0.008 0.000 2.058 14 E HA -0.001 4.355 4.350 0.010 0.000 0.189 14 E C -0.263 176.339 176.600 0.003 0.000 0.942 14 E CA 0.037 56.442 56.400 0.008 0.000 1.323 14 E CB 1.280 30.987 29.700 0.012 0.000 3.151 14 E HN 0.304 8.666 8.360 0.004 0.000 0.878 15 I N 1.531 122.099 120.570 -0.002 0.000 7.174 15 I HA -0.386 3.778 4.170 -0.009 0.000 0.126 15 I C -2.772 173.344 176.117 -0.000 0.000 1.730 15 I CA 0.128 61.423 61.300 -0.007 0.000 2.263 15 I CB -1.559 36.431 38.000 -0.017 0.000 3.407 15 I HN -0.417 8.071 8.210 -0.002 -0.279 0.233 16 P HA -0.118 4.307 4.420 0.008 0.000 0.270 16 P C 0.805 178.108 177.300 0.004 0.000 1.223 16 P CA 0.518 63.622 63.100 0.005 0.000 0.785 16 P CB 0.321 32.024 31.700 0.005 0.000 0.923 17 G N -1.051 107.753 108.800 0.007 0.000 2.195 17 G HA2 -0.323 3.640 3.960 0.006 0.000 0.246 17 G HA3 -0.323 3.639 3.960 0.004 0.000 0.246 17 G C -1.375 173.531 174.900 0.009 0.000 0.984 17 G CA -0.069 45.035 45.100 0.006 0.000 0.633 17 G HN 0.226 8.521 8.290 0.009 0.000 0.525 18 L N 1.088 122.318 121.223 0.011 0.000 2.365 18 L HA 0.219 4.569 4.340 0.016 0.000 0.273 18 L C -1.467 175.418 176.870 0.025 0.000 1.000 18 L CA -0.959 53.890 54.840 0.016 0.000 0.819 18 L CB 1.701 43.766 42.059 0.010 0.000 1.284 18 L HN -0.600 7.556 8.230 0.010 0.079 0.418 19 Q N 3.736 123.556 119.800 0.034 0.000 2.314 19 Q HA 0.085 4.453 4.340 0.046 0.000 0.257 19 Q C -1.697 174.346 176.000 0.070 0.000 0.975 19 Q CA -0.554 55.279 55.803 0.049 0.000 0.933 19 Q CB 0.055 28.821 28.738 0.047 0.000 1.195 19 Q HN 0.182 8.470 8.270 0.031 0.000 0.426 20 L N 5.344 126.612 121.223 0.076 0.000 2.307 20 L HA 0.157 4.548 4.340 0.084 0.000 0.284 20 L C -0.988 175.974 176.870 0.153 0.000 1.023 20 L CA -1.123 53.769 54.840 0.085 0.000 0.810 20 L CB 1.206 43.290 42.059 0.042 0.000 1.231 20 L HN 0.187 8.456 8.230 0.066 0.000 0.423 21 Y N 4.600 124.920 120.300 0.034 0.000 2.350 21 Y HA 0.236 4.812 4.550 0.044 0.000 0.338 21 Y C -1.861 174.058 175.900 0.031 0.000 0.961 21 Y CA -1.895 56.230 58.100 0.042 0.000 1.100 21 Y CB 2.800 41.297 38.460 0.062 0.000 1.179 21 Y HN -0.053 8.406 8.280 0.171 -0.077 0.454 22 S N 7.285 122.676 115.700 -0.515 0.000 2.499 22 S HA 0.305 4.756 4.470 -0.416 -0.231 0.275 22 S C 0.124 174.120 174.600 -1.006 0.000 1.257 22 S CA -1.069 56.794 58.200 -0.562 0.000 1.050 22 S CB 0.430 63.506 63.200 -0.207 0.000 0.937 22 S HN 0.358 8.623 8.310 -0.074 0.000 0.490 23 L N 0.256 121.068 121.223 -0.685 0.000 3.014 23 L HA 0.590 4.692 4.340 -0.396 0.000 0.263 23 L C -1.132 175.632 176.870 -0.177 0.000 1.207 23 L CA -1.397 53.182 54.840 -0.435 0.000 1.017 23 L CB -0.130 41.757 42.059 -0.286 0.000 1.360 23 L HN -0.197 7.753 8.230 -0.466 0.000 0.560 24 G N -2.113 106.592 108.800 -0.159 0.000 2.351 24 G HA2 -0.177 3.746 3.960 -0.061 0.000 0.353 24 G HA3 -0.177 3.749 3.960 -0.057 0.000 0.353 24 G C -3.395 171.471 174.900 -0.056 0.000 1.358 24 G CA -0.529 44.525 45.100 -0.077 0.000 0.995 24 G HN -0.920 7.147 8.290 -0.219 0.091 0.611 25 I N -0.361 120.193 120.570 -0.027 0.000 2.460 25 I HA 0.110 4.279 4.170 -0.001 0.000 0.298 25 I C -1.184 174.940 176.117 0.012 0.000 0.989 25 I CA -1.520 59.779 61.300 -0.002 0.000 1.173 25 I CB 2.817 40.820 38.000 0.005 0.000 1.338 25 I HN 0.152 8.348 8.210 -0.024 0.000 0.456 26 A N 7.019 129.859 122.820 0.032 0.000 2.337 26 A HA 0.419 4.755 4.320 0.026 0.000 0.329 26 A C -2.163 175.455 177.584 0.057 0.000 1.146 26 A CA -1.215 50.846 52.037 0.038 0.000 0.800 26 A CB 3.127 22.153 19.000 0.044 0.000 1.220 26 A HN 0.648 8.823 8.150 0.042 0.000 0.472 27 S N 0.017 115.744 115.700 0.045 0.000 2.543 27 S HA 0.370 4.881 4.470 0.068 0.000 0.271 27 S C -0.905 173.708 174.600 0.020 0.000 1.148 27 S CA -0.184 58.045 58.200 0.050 0.000 0.914 27 S CB 3.086 66.317 63.200 0.053 0.000 1.096 27 S HN 0.248 8.577 8.310 0.032 0.000 0.471 28 T N 4.469 119.026 114.554 0.004 0.000 3.041 28 T HA 0.262 4.600 4.350 -0.020 0.000 0.321 28 T C -1.880 172.777 174.700 -0.071 0.000 1.184 28 T CA -0.457 61.631 62.100 -0.020 0.000 1.050 28 T CB 1.420 70.290 68.868 0.003 0.000 1.159 28 T HN 0.259 8.502 8.240 0.006 0.000 0.469 29 I N 5.744 126.256 120.570 -0.096 0.000 2.336 29 I HA 0.169 4.165 4.170 -0.289 0.000 0.292 29 I C -0.770 175.255 176.117 -0.154 0.000 0.991 29 I CA 0.083 61.271 61.300 -0.186 0.000 1.227 29 I CB 0.523 38.425 38.000 -0.163 0.000 1.366 29 I HN 0.337 8.506 8.210 -0.068 0.000 0.466 30 S N 6.493 122.071 115.700 -0.204 0.000 2.663 30 S HA 0.183 4.616 4.470 -0.061 0.000 0.264 30 S C -2.299 172.310 174.600 0.014 0.000 1.112 30 S CA -1.081 57.076 58.200 -0.072 0.000 0.823 30 S CB 1.741 64.935 63.200 -0.010 0.000 1.111 30 S HN 0.209 8.295 8.310 -0.374 0.000 0.476 31 D N -1.239 119.223 120.400 0.103 0.000 2.374 31 D HA 0.056 4.943 4.640 0.411 0.000 0.239 31 D C -1.156 175.240 176.300 0.161 0.000 0.991 31 D CA -0.405 53.724 54.000 0.216 0.000 0.960 31 D CB 1.040 41.933 40.800 0.156 0.000 1.284 31 D HN 0.060 8.469 8.370 0.064 0.000 0.512 32 N N -2.482 116.308 118.700 0.151 0.000 4.145 32 N HA -0.220 4.564 4.740 0.074 0.000 0.312 32 N C 0.937 176.521 175.510 0.123 0.000 2.209 32 N CA 0.282 53.391 53.050 0.100 0.000 2.838 32 N CB -0.348 38.182 38.487 0.072 0.000 0.342 32 N HN 0.186 8.665 8.380 0.164 0.000 0.637 33 V N 2.805 122.787 119.914 0.114 0.000 2.515 33 V HA -0.484 3.762 4.120 0.209 0.000 0.250 33 V C 0.756 176.934 176.094 0.139 0.000 1.058 33 V CA 3.583 65.982 62.300 0.164 0.000 1.064 33 V CB -0.048 31.878 31.823 0.172 0.000 0.675 33 V HN 0.274 8.514 8.190 0.084 0.000 0.461 34 D N -0.978 119.474 120.400 0.088 0.000 2.149 34 D HA -0.285 4.383 4.640 0.047 0.000 0.198 34 D C 2.127 178.461 176.300 0.057 0.000 0.990 34 D CA 3.529 57.563 54.000 0.056 0.000 0.839 34 D CB -0.518 40.303 40.800 0.035 0.000 0.948 34 D HN 0.355 8.755 8.370 0.076 0.016 0.460 35 E N -1.540 118.699 120.200 0.066 0.000 2.112 35 E HA -0.191 4.182 4.350 0.039 0.000 0.190 35 E C 2.408 179.054 176.600 0.076 0.000 0.979 35 E CA 2.127 58.561 56.400 0.057 0.000 0.814 35 E CB -0.219 29.512 29.700 0.052 0.000 0.762 35 E HN -0.783 7.611 8.360 0.074 0.011 0.460 36 I N 1.596 122.235 120.570 0.116 0.000 2.142 36 I HA -0.423 3.811 4.170 0.106 0.000 0.240 36 I C 2.127 178.344 176.117 0.168 0.000 1.078 36 I CA 4.345 65.732 61.300 0.145 0.000 1.343 36 I CB 0.105 38.225 38.000 0.199 0.000 1.046 36 I HN -0.477 7.733 8.210 0.129 0.078 0.405 37 V N -0.303 119.722 119.914 0.185 0.000 2.255 37 V HA -0.565 3.677 4.120 0.203 0.000 0.247 37 V C 2.126 178.266 176.094 0.076 0.000 1.051 37 V CA 5.051 67.436 62.300 0.141 0.000 1.018 37 V CB -0.880 30.977 31.823 0.056 0.000 0.641 37 V HN 0.332 8.638 8.190 0.192 0.000 0.445 38 E N -0.340 119.881 120.200 0.035 0.000 2.077 38 E HA -0.393 3.926 4.350 -0.052 0.000 0.193 38 E C 2.296 178.905 176.600 0.014 0.000 0.989 38 E CA 3.251 59.647 56.400 -0.007 0.000 0.800 38 E CB -0.459 29.234 29.700 -0.012 0.000 0.746 38 E HN -0.336 8.050 8.360 0.044 0.000 0.452 39 N N -0.079 118.645 118.700 0.039 0.000 2.084 39 N HA -0.248 4.505 4.740 0.023 0.000 0.190 39 N C 2.740 178.282 175.510 0.053 0.000 1.030 39 N CA 3.128 56.200 53.050 0.038 0.000 0.849 39 N CB -0.167 38.345 38.487 0.042 0.000 1.012 39 N HN 0.047 8.277 8.380 0.052 0.181 0.423 40 L N -0.208 121.067 121.223 0.086 0.000 2.027 40 L HA -0.362 4.029 4.340 0.086 0.000 0.206 40 L C 1.588 178.527 176.870 0.116 0.000 1.074 40 L CA 3.018 57.923 54.840 0.107 0.000 0.745 40 L CB -0.384 41.768 42.059 0.155 0.000 0.898 40 L HN 0.276 8.567 8.230 0.102 0.000 0.433 41 R N -0.463 120.109 120.500 0.121 0.000 2.115 41 R HA -0.525 3.984 4.340 0.283 0.000 0.239 41 R C 1.706 178.034 176.300 0.047 0.000 1.133 41 R CA 4.119 60.281 56.100 0.104 0.000 0.935 41 R CB -0.396 29.837 30.300 -0.112 0.000 0.853 41 R HN 0.517 8.744 8.270 0.112 0.110 0.433 42 K N -1.972 118.433 120.400 0.009 0.000 2.103 42 K HA -0.369 3.943 4.320 -0.013 0.000 0.207 42 K C 2.547 179.161 176.600 0.024 0.000 1.048 42 K CA 3.445 59.733 56.287 0.003 0.000 0.930 42 K CB -0.411 32.087 32.500 -0.005 0.000 0.716 42 K HN -0.254 7.996 8.250 0.000 0.000 0.444 43 Q N -1.452 118.372 119.800 0.039 0.000 2.137 43 Q HA -0.191 4.166 4.340 0.028 0.000 0.198 43 Q C 2.494 178.524 176.000 0.050 0.000 0.960 43 Q CA 2.798 58.625 55.803 0.039 0.000 0.847 43 Q CB -0.032 28.731 28.738 0.042 0.000 0.915 43 Q HN -0.748 7.422 8.270 0.046 0.128 0.448 44 V N 1.311 121.271 119.914 0.078 0.000 2.283 44 V HA -0.551 3.606 4.120 0.061 0.000 0.243 44 V C 1.413 177.558 176.094 0.085 0.000 1.039 44 V CA 4.806 67.159 62.300 0.089 0.000 1.016 44 V CB 0.118 32.029 31.823 0.147 0.000 0.650 44 V HN 0.662 8.706 8.190 0.095 0.203 0.449 45 K N -0.662 119.794 120.400 0.093 0.000 2.148 45 K HA -0.276 4.100 4.320 0.093 0.000 0.204 45 K C 2.662 179.286 176.600 0.041 0.000 1.050 45 K CA 3.106 59.436 56.287 0.072 0.000 0.942 45 K CB -0.184 32.345 32.500 0.048 0.000 0.724 45 K HN 0.495 8.697 8.250 0.102 0.109 0.446 46 A N 0.131 122.970 122.820 0.032 0.000 1.972 46 A HA -0.118 4.211 4.320 0.015 0.000 0.219 46 A C 1.185 178.784 177.584 0.025 0.000 1.169 46 A CA 2.627 54.676 52.037 0.021 0.000 0.635 46 A CB -0.653 18.356 19.000 0.016 0.000 0.810 46 A HN -0.318 7.834 8.150 0.035 0.020 0.446 47 K N -3.712 116.706 120.400 0.030 0.000 2.417 47 K HA -0.021 4.315 4.320 0.025 0.000 0.196 47 K C -0.292 176.330 176.600 0.038 0.000 1.023 47 K CA -0.775 55.529 56.287 0.029 0.000 1.122 47 K CB 0.059 32.572 32.500 0.021 0.000 0.850 47 K HN -0.604 7.540 8.250 0.035 0.127 0.521 48 G N -0.793 108.033 108.800 0.043 0.000 2.176 48 G HA2 -0.376 3.615 3.960 0.051 0.000 0.252 48 G HA3 -0.376 3.615 3.960 0.051 0.000 0.252 48 G C -0.082 174.853 174.900 0.059 0.000 1.024 48 G CA 0.199 45.329 45.100 0.051 0.000 0.755 48 G HN -0.164 7.930 8.290 0.041 0.221 0.507 49 G N -0.832 108.002 108.800 0.056 0.000 2.516 49 G HA2 0.303 4.288 3.960 0.041 0.000 0.276 49 G HA3 0.303 4.285 3.960 0.036 0.000 0.276 49 G C -1.177 173.757 174.900 0.057 0.000 1.390 49 G CA -0.900 44.228 45.100 0.047 0.000 1.050 49 G HN -0.233 8.066 8.290 0.056 0.025 0.519 50 M N -0.329 119.291 119.600 0.032 0.000 2.838 50 M HA 0.257 4.767 4.480 0.049 0.000 0.251 50 M C -1.063 175.210 176.300 -0.045 0.000 1.393 50 M CA 1.227 56.538 55.300 0.018 0.000 1.196 50 M CB 3.287 35.887 32.600 0.001 0.000 1.276 50 M HN -0.057 8.241 8.290 0.012 0.000 0.541 51 G N -4.601 104.139 108.800 -0.100 0.000 2.450 51 G HA2 0.266 4.013 3.960 -0.356 0.000 0.273 51 G HA3 0.266 4.146 3.960 -0.479 -0.208 0.273 51 G C -3.669 171.125 174.900 -0.176 0.000 1.221 51 G CA 0.203 45.120 45.100 -0.306 0.000 0.900 51 G HN -0.960 7.296 8.290 -0.057 0.000 0.483 52 L N -0.139 120.951 121.223 -0.223 0.000 2.408 52 L HA 0.631 4.955 4.340 -0.028 0.000 0.268 52 L C -2.104 174.736 176.870 -0.050 0.000 0.986 52 L CA -0.843 53.958 54.840 -0.065 0.000 0.820 52 L CB 4.369 46.441 42.059 0.023 0.000 1.303 52 L HN -0.272 7.722 8.230 -0.393 0.000 0.411 53 I N 0.253 120.822 120.570 -0.001 0.000 2.562 53 I HA 0.483 4.651 4.170 -0.004 0.000 0.301 53 I C -1.378 174.775 176.117 0.060 0.000 1.003 53 I CA -1.812 59.497 61.300 0.014 0.000 1.127 53 I CB 3.081 41.083 38.000 0.004 0.000 1.304 53 I HN -0.454 7.761 8.210 0.007 0.000 0.446 54 A N 2.714 125.577 122.820 0.071 0.000 2.102 54 A HA -0.295 4.143 4.320 0.068 -0.077 0.249 54 A C -2.626 175.017 177.584 0.098 0.000 1.348 54 A CA 0.493 52.574 52.037 0.075 0.000 0.694 54 A CB -1.052 17.989 19.000 0.068 0.000 1.175 54 A HN 0.199 8.384 8.150 0.059 0.000 0.287 55 F N 0.936 120.853 119.950 -0.054 0.000 2.798 55 F HA 0.227 4.696 4.527 -0.096 0.000 0.333 55 F C 0.258 176.010 175.800 -0.080 0.000 1.324 55 F CA -2.042 55.915 58.000 -0.071 0.000 1.183 55 F CB 1.075 40.050 39.000 -0.041 0.000 1.132 55 F HN -0.065 8.436 8.300 0.191 -0.086 0.521 56 R N 3.830 124.202 120.500 -0.213 0.000 2.061 56 R HA -0.235 4.055 4.340 -0.084 0.000 0.230 56 R C 0.135 176.238 176.300 -0.328 0.000 1.140 56 R CA 1.344 57.331 56.100 -0.188 0.000 0.940 56 R CB -0.180 30.048 30.300 -0.119 0.000 0.839 56 R HN -0.095 7.997 8.270 -0.192 0.063 0.429 57 I N -2.545 117.729 120.570 -0.493 0.000 6.282 57 I HA -0.341 3.592 4.170 -0.394 0.000 0.126 57 I C -1.232 174.740 176.117 -0.242 0.000 1.399 57 I CA 0.419 61.461 61.300 -0.430 0.000 2.516 57 I CB -0.677 36.949 38.000 -0.623 0.000 2.632 57 I HN -0.141 7.713 8.210 -0.594 0.000 0.293 58 T N 7.277 121.751 114.554 -0.132 0.000 2.726 58 T HA -0.022 4.267 4.350 -0.102 0.000 0.294 58 T C 0.274 174.833 174.700 -0.235 0.000 1.013 58 T CA 0.036 62.070 62.100 -0.110 0.000 0.996 58 T CB 1.147 70.007 68.868 -0.013 0.000 1.016 58 T HN 0.212 8.412 8.240 -0.066 0.000 0.529 59 C N 0.649 119.826 119.300 -0.205 0.000 2.705 59 C HA -0.015 4.246 4.460 -0.332 0.000 0.365 59 C C -0.437 174.296 174.990 -0.429 0.000 1.353 59 C CA -1.049 57.797 59.018 -0.287 0.000 2.339 59 C CB 0.373 28.016 27.740 -0.162 0.000 2.576 59 C HN 0.099 8.251 8.230 -0.129 0.000 0.716 60 A N 0.452 122.980 122.820 -0.487 0.000 2.304 60 A HA -0.020 3.895 4.320 -0.676 0.000 0.271 60 A C -0.931 176.584 177.584 -0.114 0.000 1.091 60 A CA 0.661 52.432 52.037 -0.442 0.000 0.812 60 A CB 0.458 19.257 19.000 -0.335 0.000 1.056 60 A HN 0.221 8.135 8.150 -0.392 0.000 0.489 61 D N -1.333 119.085 120.400 0.030 0.000 1.852 61 D HA -0.081 4.565 4.640 0.010 0.000 0.559 61 D C 0.236 176.579 176.300 0.073 0.000 0.873 61 D CA 0.967 54.990 54.000 0.039 0.000 1.045 61 D CB 0.292 41.114 40.800 0.036 0.000 1.579 61 D HN 0.165 8.621 8.370 0.143 0.000 0.509 62 G N -1.832 107.045 108.800 0.128 0.000 4.044 62 G HA2 -0.133 3.879 3.960 0.087 0.000 0.189 62 G HA3 -0.133 3.868 3.960 0.069 0.000 0.189 62 G C -1.069 173.896 174.900 0.108 0.000 0.838 62 G CA 0.797 45.956 45.100 0.098 0.000 0.876 62 G HN 0.083 8.494 8.290 0.201 0.000 0.419 63 K N -0.206 120.279 120.400 0.142 0.000 3.009 63 K HA 0.147 4.471 4.320 0.006 0.000 0.228 63 K C -1.390 175.257 176.600 0.079 0.000 1.307 63 K CA -0.412 55.911 56.287 0.061 0.000 0.882 63 K CB 0.341 32.853 32.500 0.020 0.000 1.275 63 K HN -0.270 8.087 8.250 0.179 0.000 0.551 64 F N 1.326 121.279 119.950 0.005 0.000 2.272 64 F HA 0.295 4.834 4.527 0.020 0.000 0.316 64 F C -1.827 173.983 175.800 0.016 0.000 1.068 64 F CA -1.032 56.973 58.000 0.009 0.000 1.114 64 F CB 0.666 39.660 39.000 -0.010 0.000 1.611 64 F HN -0.560 7.956 8.300 0.361 0.000 0.519 65 L N -1.934 119.263 121.223 -0.042 0.000 2.643 65 L HA 0.195 4.234 4.340 -0.503 0.000 0.257 65 L C -0.986 175.908 176.870 0.039 0.000 0.922 65 L CA 0.717 55.462 54.840 -0.160 0.000 0.909 65 L CB 3.586 45.639 42.059 -0.010 0.000 1.424 65 L HN -0.099 8.387 8.230 0.426 0.000 0.422 66 G N 4.645 113.405 108.800 -0.067 0.000 3.288 66 G HA2 0.413 4.105 3.960 -0.446 0.000 0.337 66 G HA3 0.413 4.252 3.960 -0.201 0.000 0.337 66 G C -1.149 173.611 174.900 -0.233 0.000 1.142 66 G CA -0.588 44.365 45.100 -0.245 0.000 1.304 66 G HN 0.401 8.624 8.290 -0.111 0.000 0.475 67 Y N 2.489 122.764 120.300 -0.041 0.000 2.326 67 Y HA 0.236 4.775 4.550 -0.017 0.000 0.333 67 Y C -1.252 174.643 175.900 -0.009 0.000 1.240 67 Y CA -1.841 56.245 58.100 -0.023 0.000 1.365 67 Y CB 0.554 39.000 38.460 -0.022 0.000 1.289 67 Y HN -0.773 6.935 8.280 -0.952 0.000 0.548 68 G N 0.018 108.908 108.800 0.150 0.000 2.698 68 G HA2 0.462 4.486 3.960 0.108 0.000 0.293 68 G HA3 0.462 4.470 3.960 0.081 0.000 0.293 68 G C -2.516 172.441 174.900 0.095 0.000 1.437 68 G CA -0.006 45.157 45.100 0.104 0.000 0.852 68 G HN 0.031 8.423 8.290 0.171 0.000 0.499 69 T N 3.635 118.230 114.554 0.068 0.000 2.859 69 T HA 0.290 4.655 4.350 0.024 0.000 0.281 69 T C -0.708 173.992 174.700 0.001 0.000 1.005 69 T CA 0.041 62.158 62.100 0.028 0.000 1.025 69 T CB 1.967 70.846 68.868 0.018 0.000 0.977 69 T HN -0.163 8.118 8.240 0.068 0.000 0.458 70 I N 5.995 126.548 120.570 -0.027 0.000 2.428 70 I HA 0.051 4.209 4.170 -0.020 0.000 0.289 70 I C -1.218 174.842 176.117 -0.095 0.000 1.019 70 I CA 0.272 61.545 61.300 -0.045 0.000 1.351 70 I CB 0.576 38.547 38.000 -0.048 0.000 1.412 70 I HN 0.098 8.287 8.210 -0.034 0.000 0.513 71 V N 0.143 120.012 119.914 -0.076 0.000 3.130 71 V HA 1.040 5.285 4.120 -0.172 -0.228 0.310 71 V C -2.208 173.863 176.094 -0.039 0.000 1.158 71 V CA -3.112 59.134 62.300 -0.090 0.000 1.029 71 V CB 4.317 36.111 31.823 -0.048 0.000 1.057 71 V HN -0.110 8.051 8.190 -0.048 0.000 0.436 72 K N -1.439 118.966 120.400 0.008 0.000 2.542 72 K HA 0.372 4.719 4.320 0.044 0.000 0.259 72 K C -2.542 174.131 176.600 0.122 0.000 0.932 72 K CA -1.091 55.239 56.287 0.071 0.000 0.820 72 K CB 3.455 36.016 32.500 0.101 0.000 1.345 72 K HN -0.192 8.149 8.250 0.010 -0.084 0.432 73 A N 2.762 125.637 122.820 0.091 0.000 2.337 73 A HA 0.440 4.921 4.320 0.113 -0.094 0.331 73 A C -0.877 176.755 177.584 0.080 0.000 1.137 73 A CA -0.400 51.690 52.037 0.088 0.000 0.807 73 A CB 1.588 20.621 19.000 0.056 0.000 1.250 73 A HN 0.172 8.364 8.150 0.070 0.000 0.468 74 D N -1.035 119.407 120.400 0.070 0.000 2.694 74 D HA 0.022 4.692 4.640 0.048 0.000 0.260 74 D C -1.137 175.182 176.300 0.032 0.000 1.250 74 D CA -0.732 53.300 54.000 0.053 0.000 0.763 74 D CB 2.026 42.865 40.800 0.066 0.000 1.311 74 D HN -0.143 8.268 8.370 0.069 0.000 0.420 75 E N 2.157 122.369 120.200 0.020 0.000 2.384 75 E HA 0.026 4.378 4.350 0.004 0.000 0.266 75 E C -0.263 176.329 176.600 -0.012 0.000 1.012 75 E CA 0.332 56.734 56.400 0.004 0.000 0.901 75 E CB 0.271 29.973 29.700 0.003 0.000 0.967 75 E HN 0.223 8.598 8.360 0.025 0.000 0.435 76 A N 4.469 127.272 122.820 -0.028 0.000 6.923 76 A HA -0.236 4.043 4.320 -0.069 0.000 0.267 76 A C -1.158 176.377 177.584 -0.082 0.000 2.116 76 A CA 0.589 52.588 52.037 -0.063 0.000 0.821 76 A CB 0.010 18.968 19.000 -0.071 0.000 1.086 76 A HN 0.179 8.317 8.150 -0.022 0.000 0.409 77 Q N -1.308 118.394 119.800 -0.164 0.000 2.582 77 Q HA 0.047 4.324 4.340 -0.106 0.000 0.173 77 Q C 0.082 175.952 176.000 -0.217 0.000 1.068 77 Q CA -0.578 55.092 55.803 -0.222 0.000 0.917 77 Q CB 0.727 29.197 28.738 -0.448 0.000 2.945 77 Q HN 0.008 8.160 8.270 -0.197 0.000 0.448 78 F N -2.090 117.781 119.950 -0.132 0.000 2.471 78 F HA 0.239 4.717 4.527 -0.081 0.000 0.365 78 F C 0.020 175.783 175.800 -0.063 0.000 1.095 78 F CA -0.228 57.711 58.000 -0.101 0.000 1.174 78 F CB -0.372 38.548 39.000 -0.132 0.000 1.105 78 F HN -0.066 7.883 8.300 -0.586 0.000 0.535 79 T N 5.315 119.861 114.554 -0.014 0.000 3.000 79 T HA -0.178 4.092 4.350 -0.133 0.000 0.233 79 T C 0.574 175.305 174.700 0.053 0.000 1.036 79 T CA 0.107 62.181 62.100 -0.042 0.000 1.333 79 T CB 0.897 69.745 68.868 -0.034 0.000 1.048 79 T HN 0.460 8.719 8.240 0.032 0.000 0.425 80 M N -0.495 119.141 119.600 0.060 0.000 2.703 80 M HA -0.254 4.255 4.480 0.049 0.000 0.186 80 M C -0.671 175.658 176.300 0.049 0.000 0.582 80 M CA -0.094 55.246 55.300 0.066 0.000 0.578 80 M CB -1.314 31.347 32.600 0.102 0.000 2.115 80 M HN -0.154 8.162 8.290 0.044 0.000 0.611 81 A N 0.000 122.836 122.820 0.027 0.000 0.000 81 A HA 0.000 4.336 4.320 0.026 0.000 0.000 81 A CA 0.000 52.047 52.037 0.017 0.000 0.000 81 A CB 0.000 18.998 19.000 -0.004 0.000 0.000 81 A HN 0.000 8.107 8.150 0.016 0.053 0.000