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_C 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 4.315 4.480 -0.276 0.000 0.227 1 M C 0.000 175.887 176.300 -0.688 0.000 1.140 1 M CA 0.000 55.050 55.300 -0.416 0.000 0.988 1 M CB 0.000 32.315 32.600 -0.476 0.000 1.302 2 I N 2.719 123.023 120.570 -0.444 0.000 2.436 2 I HA -0.020 4.002 4.170 -0.246 0.000 0.289 2 I C -0.247 175.621 176.117 -0.415 0.000 1.083 2 I CA 0.051 61.153 61.300 -0.331 0.000 1.372 2 I CB -0.017 37.898 38.000 -0.141 0.000 1.408 2 I HN 0.092 8.118 8.210 -0.306 0.000 0.516 3 F N 7.736 127.684 119.950 -0.003 0.000 2.251 3 F HA 0.166 4.690 4.527 -0.004 0.000 0.302 3 F C 0.391 176.188 175.800 -0.005 0.000 1.143 3 F CA -0.849 57.149 58.000 -0.003 0.000 1.104 3 F CB 0.633 39.633 39.000 -0.001 0.000 1.516 3 F HN -0.005 8.314 8.300 0.031 0.000 0.511 4 E N 0.441 120.772 120.200 0.218 0.000 2.390 4 E HA -0.096 4.291 4.350 0.062 0.000 0.261 4 E C -0.755 175.901 176.600 0.094 0.000 1.076 4 E CA 0.045 56.506 56.400 0.102 0.000 0.905 4 E CB 0.410 30.154 29.700 0.074 0.000 0.984 4 E HN -0.160 8.369 8.360 0.281 0.000 0.427 5 D N 2.976 123.410 120.400 0.057 0.000 2.685 5 D HA -0.009 4.670 4.640 0.066 0.000 0.254 5 D C 0.454 176.785 176.300 0.051 0.000 1.414 5 D CA 0.638 54.672 54.000 0.055 0.000 1.145 5 D CB 0.795 41.622 40.800 0.045 0.000 0.941 5 D HN 0.157 8.548 8.370 0.035 0.000 0.250 6 K N -0.801 119.633 120.400 0.056 0.000 3.654 6 K HA 0.018 4.380 4.320 0.069 0.000 0.263 6 K C -1.249 175.417 176.600 0.110 0.000 1.476 6 K CA -0.094 56.243 56.287 0.082 0.000 1.369 6 K CB 1.235 33.792 32.500 0.095 0.000 2.428 6 K HN -0.374 7.908 8.250 0.053 0.000 0.520 7 F N 2.191 122.135 119.950 -0.009 0.000 2.385 7 F HA 0.279 4.944 4.527 -0.019 -0.149 0.360 7 F C -0.774 175.013 175.800 -0.023 0.000 1.122 7 F CA -0.324 57.663 58.000 -0.022 0.000 1.090 7 F CB 0.912 39.891 39.000 -0.035 0.000 1.150 7 F HN -0.253 8.196 8.300 0.247 0.000 0.472 8 I N 8.490 128.645 120.570 -0.692 0.000 2.530 8 I HA 0.278 4.295 4.170 -0.255 0.000 0.297 8 I C -2.156 173.556 176.117 -0.675 0.000 1.011 8 I CA -0.794 60.224 61.300 -0.470 0.000 1.107 8 I CB 3.339 41.187 38.000 -0.252 0.000 1.285 8 I HN -0.129 7.651 8.210 -0.716 0.000 0.436 9 I N 5.663 126.023 120.570 -0.349 0.000 2.497 9 I HA 0.576 4.754 4.170 -0.295 -0.185 0.284 9 I C -1.617 174.449 176.117 -0.085 0.000 1.060 9 I CA -0.999 60.163 61.300 -0.229 0.000 1.071 9 I CB 2.321 40.276 38.000 -0.075 0.000 1.216 9 I HN 0.159 8.251 8.210 -0.197 0.000 0.442 10 T N 8.891 123.403 114.554 -0.071 0.000 2.930 10 T HA 0.443 4.785 4.350 -0.014 0.000 0.290 10 T C -1.674 173.022 174.700 -0.006 0.000 1.052 10 T CA -2.464 59.618 62.100 -0.030 0.000 1.017 10 T CB 2.035 70.878 68.868 -0.042 0.000 1.137 10 T HN 0.268 8.450 8.240 -0.097 0.000 0.511 11 T N 1.707 116.261 114.554 0.000 0.000 3.336 11 T HA 0.323 4.673 4.350 0.000 0.000 0.384 11 T C -1.594 173.103 174.700 -0.006 0.000 1.704 11 T CA -1.186 60.914 62.100 0.000 0.000 1.334 11 T CB -0.941 67.929 68.868 0.002 0.000 1.131 11 T HN -0.078 8.161 8.240 -0.002 0.000 0.684 12 A N 5.230 128.045 122.820 -0.008 0.000 2.509 12 A HA 0.026 4.344 4.320 -0.002 0.000 0.169 12 A C -1.947 175.635 177.584 -0.004 0.000 1.956 12 A CA 0.567 52.601 52.037 -0.005 0.000 1.166 12 A CB 1.050 20.046 19.000 -0.007 0.000 1.180 12 A HN -0.306 7.839 8.150 -0.009 0.000 0.406 13 D N -2.847 117.548 120.400 -0.008 0.000 3.301 13 D HA -0.296 4.335 4.640 -0.015 0.000 0.220 13 D C -0.757 175.540 176.300 -0.005 0.000 1.173 13 D CA 0.784 54.779 54.000 -0.007 0.000 0.974 13 D CB -0.623 40.180 40.800 0.005 0.000 0.853 13 D HN -0.239 8.124 8.370 -0.013 0.000 0.396 14 E N 0.989 121.183 120.200 -0.010 0.000 3.550 14 E HA -0.093 4.256 4.350 -0.002 0.000 0.239 14 E C -0.594 176.000 176.600 -0.010 0.000 1.244 14 E CA -0.373 56.023 56.400 -0.007 0.000 1.475 14 E CB 1.074 30.770 29.700 -0.007 0.000 2.582 14 E HN -0.456 7.893 8.360 -0.018 0.000 0.716 15 I N 0.411 120.972 120.570 -0.015 0.000 7.174 15 I HA -0.237 3.920 4.170 -0.021 0.000 0.126 15 I C -2.336 173.775 176.117 -0.010 0.000 1.730 15 I CA -0.682 60.608 61.300 -0.018 0.000 2.263 15 I CB -1.060 36.926 38.000 -0.024 0.000 3.407 15 I HN 0.113 8.314 8.210 -0.016 0.000 0.233 16 P HA -0.104 4.317 4.420 0.001 0.000 0.270 16 P C 0.733 178.030 177.300 -0.004 0.000 1.223 16 P CA 0.425 63.523 63.100 -0.004 0.000 0.785 16 P CB 0.376 32.073 31.700 -0.005 0.000 0.923 17 G N -1.318 107.483 108.800 0.002 0.000 2.195 17 G HA2 -0.320 3.643 3.960 0.005 0.000 0.246 17 G HA3 -0.320 3.638 3.960 -0.003 0.000 0.246 17 G C -1.459 173.450 174.900 0.015 0.000 0.984 17 G CA -0.084 45.018 45.100 0.004 0.000 0.633 17 G HN 0.229 8.522 8.290 0.005 0.000 0.525 18 L N 0.320 121.553 121.223 0.016 0.000 2.362 18 L HA 0.292 4.652 4.340 0.033 0.000 0.271 18 L C -1.200 175.688 176.870 0.031 0.000 1.002 18 L CA -1.210 53.645 54.840 0.026 0.000 0.818 18 L CB 1.707 43.779 42.059 0.022 0.000 1.298 18 L HN -0.650 7.516 8.230 0.011 0.071 0.420 19 Q N 2.391 122.215 119.800 0.039 0.000 2.361 19 Q HA 0.079 4.445 4.340 0.043 0.000 0.250 19 Q C -1.165 174.876 176.000 0.069 0.000 1.023 19 Q CA -0.599 55.233 55.803 0.048 0.000 0.915 19 Q CB -0.254 28.511 28.738 0.045 0.000 1.238 19 Q HN 0.316 8.610 8.270 0.041 0.000 0.451 20 L N 3.929 125.194 121.223 0.070 0.000 2.292 20 L HA 0.214 4.730 4.340 0.080 -0.128 0.284 20 L C -0.649 176.313 176.870 0.152 0.000 1.065 20 L CA -0.765 54.125 54.840 0.082 0.000 0.806 20 L CB 0.618 42.703 42.059 0.043 0.000 1.175 20 L HN 0.188 8.452 8.230 0.057 0.000 0.431 21 Y N 5.691 126.002 120.300 0.018 0.000 2.364 21 Y HA 0.264 4.827 4.550 0.022 0.000 0.340 21 Y C -1.596 174.318 175.900 0.023 0.000 0.975 21 Y CA -2.256 55.858 58.100 0.023 0.000 1.089 21 Y CB 2.828 41.306 38.460 0.030 0.000 1.192 21 Y HN 0.717 9.083 8.280 0.176 0.020 0.454 22 S N 6.644 122.136 115.700 -0.347 0.000 2.531 22 S HA 0.031 4.494 4.470 -0.294 -0.170 0.279 22 S C -0.279 173.777 174.600 -0.906 0.000 1.305 22 S CA 0.315 58.244 58.200 -0.452 0.000 1.058 22 S CB 0.201 63.309 63.200 -0.154 0.000 0.899 22 S HN 0.364 8.725 8.310 0.086 0.000 0.493 23 L N 1.804 122.702 121.223 -0.542 0.000 2.857 23 L HA 0.296 4.354 4.340 -0.470 0.000 0.249 23 L C -0.636 176.124 176.870 -0.183 0.000 1.172 23 L CA -0.717 53.883 54.840 -0.401 0.000 0.980 23 L CB -0.457 41.450 42.059 -0.253 0.000 1.299 23 L HN -0.239 7.784 8.230 -0.346 0.000 0.535 24 G N -2.223 106.489 108.800 -0.146 0.000 2.297 24 G HA2 -0.239 3.689 3.960 -0.053 0.000 0.209 24 G HA3 -0.239 3.689 3.960 -0.053 0.000 0.209 24 G C -2.456 172.423 174.900 -0.035 0.000 1.267 24 G CA -0.735 44.325 45.100 -0.066 0.000 1.127 24 G HN -0.443 7.670 8.290 -0.182 0.068 0.498 25 I N 0.577 121.144 120.570 -0.005 0.000 2.647 25 I HA 0.286 4.473 4.170 0.028 0.000 0.295 25 I C -1.802 174.339 176.117 0.039 0.000 1.078 25 I CA -1.246 60.069 61.300 0.027 0.000 1.048 25 I CB 4.075 42.099 38.000 0.040 0.000 1.239 25 I HN 0.183 8.389 8.210 -0.006 0.000 0.421 26 A N 6.806 129.664 122.820 0.063 0.000 2.355 26 A HA 0.666 5.018 4.320 0.053 0.000 0.324 26 A C -2.408 175.243 177.584 0.111 0.000 1.117 26 A CA -1.565 50.513 52.037 0.070 0.000 0.785 26 A CB 2.885 21.921 19.000 0.060 0.000 1.254 26 A HN 0.375 8.570 8.150 0.074 0.000 0.453 27 S N -0.245 115.517 115.700 0.104 0.000 2.543 27 S HA 0.484 5.200 4.470 0.190 -0.131 0.271 27 S C -1.210 173.456 174.600 0.111 0.000 1.148 27 S CA -0.515 57.767 58.200 0.136 0.000 0.914 27 S CB 2.213 65.483 63.200 0.116 0.000 1.096 27 S HN 0.079 8.436 8.310 0.078 0.000 0.471 28 T N 5.127 119.762 114.554 0.134 0.000 2.923 28 T HA 0.217 4.615 4.350 0.079 0.000 0.311 28 T C -2.432 172.338 174.700 0.116 0.000 1.183 28 T CA 0.037 62.200 62.100 0.106 0.000 1.020 28 T CB 2.706 71.633 68.868 0.098 0.000 1.165 28 T HN 0.075 8.421 8.240 0.176 0.000 0.482 29 I N 2.682 123.304 120.570 0.086 0.000 2.498 29 I HA 0.361 4.592 4.170 0.102 0.000 0.290 29 I C -1.828 174.330 176.117 0.068 0.000 1.032 29 I CA -0.910 60.440 61.300 0.083 0.000 1.073 29 I CB 1.405 39.443 38.000 0.062 0.000 1.251 29 I HN 0.156 8.407 8.210 0.069 0.000 0.426 30 S N 6.612 122.356 115.700 0.072 0.000 2.636 30 S HA 0.120 4.617 4.470 0.046 0.000 0.266 30 S C -1.576 173.059 174.600 0.058 0.000 1.147 30 S CA -0.977 57.257 58.200 0.058 0.000 0.815 30 S CB 0.962 64.195 63.200 0.056 0.000 1.119 30 S HN -0.052 8.309 8.310 0.084 0.000 0.470 31 D N 0.796 121.224 120.400 0.046 0.000 2.722 31 D HA 0.226 4.894 4.640 0.047 0.000 0.239 31 D C -1.422 174.903 176.300 0.042 0.000 1.249 31 D CA -0.849 53.177 54.000 0.043 0.000 0.830 31 D CB 0.233 41.053 40.800 0.033 0.000 1.025 31 D HN 0.057 8.451 8.370 0.039 0.000 0.486 32 N N -0.662 118.069 118.700 0.053 0.000 2.455 32 N HA 0.134 4.902 4.740 0.046 0.000 0.285 32 N C -0.688 174.868 175.510 0.078 0.000 1.080 32 N CA -0.342 52.739 53.050 0.051 0.000 0.932 32 N CB 2.975 41.483 38.487 0.035 0.000 1.610 32 N HN -0.678 7.639 8.380 0.062 0.100 0.493 33 V N 1.996 121.963 119.914 0.088 0.000 2.323 33 V HA -0.229 4.023 4.120 0.220 0.000 0.244 33 V C 0.402 176.554 176.094 0.097 0.000 1.041 33 V CA 2.996 65.385 62.300 0.147 0.000 1.025 33 V CB 0.050 31.959 31.823 0.143 0.000 0.656 33 V HN 0.288 8.520 8.190 0.070 0.000 0.451 34 D N -1.999 118.430 120.400 0.049 0.000 2.178 34 D HA -0.277 4.356 4.640 -0.011 0.000 0.201 34 D C 1.995 178.285 176.300 -0.017 0.000 0.980 34 D CA 3.252 57.254 54.000 0.004 0.000 0.842 34 D CB -1.252 39.548 40.800 0.000 0.000 0.948 34 D HN 0.436 8.836 8.370 0.049 0.000 0.472 35 E N 0.038 120.241 120.200 0.005 0.000 2.107 35 E HA -0.161 4.175 4.350 -0.023 0.000 0.191 35 E C 2.252 178.849 176.600 -0.005 0.000 0.982 35 E CA 2.288 58.685 56.400 -0.005 0.000 0.809 35 E CB -0.303 29.403 29.700 0.011 0.000 0.756 35 E HN 0.120 8.476 8.360 0.024 0.018 0.459 36 I N 0.578 121.169 120.570 0.034 0.000 2.142 36 I HA -0.469 3.731 4.170 0.049 0.000 0.240 36 I C 1.950 178.025 176.117 -0.070 0.000 1.078 36 I CA 4.401 65.732 61.300 0.052 0.000 1.343 36 I CB 0.044 38.168 38.000 0.208 0.000 1.046 36 I HN -0.280 7.889 8.210 0.061 0.078 0.405 37 V N -0.127 119.698 119.914 -0.148 0.000 2.282 37 V HA -0.634 3.220 4.120 -0.444 0.000 0.249 37 V C 1.698 177.630 176.094 -0.268 0.000 1.057 37 V CA 5.253 67.369 62.300 -0.306 0.000 1.032 37 V CB -0.620 31.037 31.823 -0.276 0.000 0.645 37 V HN 0.066 8.217 8.190 -0.066 0.000 0.447 38 E N -0.440 119.647 120.200 -0.189 0.000 2.051 38 E HA -0.460 3.751 4.350 -0.231 0.000 0.192 38 E C 2.233 178.753 176.600 -0.133 0.000 0.991 38 E CA 3.671 59.967 56.400 -0.173 0.000 0.799 38 E CB -0.348 29.285 29.700 -0.112 0.000 0.748 38 E HN -0.292 7.983 8.360 -0.141 0.000 0.449 39 N N -0.407 118.240 118.700 -0.087 0.000 2.069 39 N HA -0.338 4.375 4.740 -0.046 0.000 0.191 39 N C 2.698 178.173 175.510 -0.058 0.000 1.031 39 N CA 3.116 56.135 53.050 -0.052 0.000 0.852 39 N CB 0.178 38.655 38.487 -0.016 0.000 1.018 39 N HN 0.237 8.388 8.380 -0.076 0.183 0.423 40 L N -0.163 121.014 121.223 -0.076 0.000 2.056 40 L HA -0.351 3.977 4.340 -0.019 0.000 0.207 40 L C 1.616 178.437 176.870 -0.081 0.000 1.078 40 L CA 3.278 58.083 54.840 -0.059 0.000 0.749 40 L CB -0.254 41.761 42.059 -0.073 0.000 0.901 40 L HN 0.506 8.571 8.230 -0.095 0.109 0.433 41 R N -0.262 120.126 120.500 -0.187 0.000 2.115 41 R HA -0.518 3.682 4.340 -0.233 0.000 0.239 41 R C 2.052 178.285 176.300 -0.110 0.000 1.133 41 R CA 3.992 59.945 56.100 -0.245 0.000 0.935 41 R CB -0.278 29.774 30.300 -0.413 0.000 0.853 41 R HN 0.563 8.569 8.270 -0.244 0.117 0.433 42 K N -3.274 117.068 120.400 -0.096 0.000 2.160 42 K HA -0.372 3.919 4.320 -0.048 0.000 0.206 42 K C 2.764 179.350 176.600 -0.023 0.000 1.047 42 K CA 3.238 59.495 56.287 -0.051 0.000 0.930 42 K CB -0.533 31.941 32.500 -0.044 0.000 0.720 42 K HN -0.177 8.003 8.250 -0.117 0.000 0.450 43 Q N -1.062 118.727 119.800 -0.018 0.000 2.083 43 Q HA -0.191 4.151 4.340 0.004 0.000 0.198 43 Q C 2.366 178.376 176.000 0.017 0.000 0.969 43 Q CA 2.635 58.439 55.803 0.003 0.000 0.838 43 Q CB -0.286 28.457 28.738 0.008 0.000 0.900 43 Q HN -0.303 7.796 8.270 -0.033 0.151 0.436 44 V N 0.288 120.220 119.914 0.030 0.000 2.302 44 V HA -0.438 3.711 4.120 0.048 0.000 0.243 44 V C 1.989 178.118 176.094 0.057 0.000 1.036 44 V CA 4.023 66.360 62.300 0.061 0.000 1.020 44 V CB -0.267 31.639 31.823 0.138 0.000 0.657 44 V HN 0.484 8.495 8.190 0.019 0.190 0.453 45 K N -0.319 120.109 120.400 0.046 0.000 2.160 45 K HA -0.384 3.975 4.320 0.064 0.000 0.206 45 K C 1.861 178.480 176.600 0.031 0.000 1.047 45 K CA 3.084 59.394 56.287 0.039 0.000 0.930 45 K CB -0.207 32.295 32.500 0.003 0.000 0.720 45 K HN 0.561 8.717 8.250 0.030 0.112 0.450 46 A N -3.253 119.581 122.820 0.023 0.000 2.016 46 A HA -0.011 4.322 4.320 0.023 0.000 0.217 46 A C 1.224 178.829 177.584 0.035 0.000 1.162 46 A CA 2.098 54.150 52.037 0.024 0.000 0.662 46 A CB -0.246 18.763 19.000 0.015 0.000 0.812 46 A HN -0.523 7.600 8.150 0.017 0.038 0.450 47 K N -2.809 117.613 120.400 0.036 0.000 2.374 47 K HA 0.092 4.440 4.320 0.047 0.000 0.196 47 K C -0.112 176.521 176.600 0.055 0.000 1.023 47 K CA -0.696 55.616 56.287 0.041 0.000 1.103 47 K CB 0.698 33.212 32.500 0.023 0.000 0.848 47 K HN -0.050 8.036 8.250 0.035 0.185 0.528 48 G N -1.508 107.326 108.800 0.057 0.000 2.198 48 G HA2 -0.386 3.611 3.960 0.060 0.000 0.260 48 G HA3 -0.386 3.618 3.960 0.072 0.000 0.260 48 G C -0.421 174.516 174.900 0.062 0.000 1.025 48 G CA 0.074 45.212 45.100 0.064 0.000 0.769 48 G HN -0.161 7.978 8.290 0.052 0.182 0.507 49 G N -1.394 107.438 108.800 0.053 0.000 2.525 49 G HA2 0.332 4.375 3.960 0.023 0.000 0.276 49 G HA3 0.332 4.307 3.960 0.025 0.000 0.276 49 G C -1.424 173.497 174.900 0.035 0.000 1.388 49 G CA -1.054 44.066 45.100 0.034 0.000 1.050 49 G HN -0.611 7.688 8.290 0.056 0.023 0.520 50 M N -0.754 118.843 119.600 -0.004 0.000 2.838 50 M HA 0.226 4.699 4.480 -0.011 0.000 0.251 50 M C -0.880 175.321 176.300 -0.164 0.000 1.393 50 M CA 1.484 56.758 55.300 -0.044 0.000 1.196 50 M CB 3.019 35.590 32.600 -0.048 0.000 1.276 50 M HN 0.020 8.299 8.290 -0.019 0.000 0.541 51 G N -5.637 103.035 108.800 -0.214 0.000 2.340 51 G HA2 0.235 3.711 3.960 -0.808 0.000 0.299 51 G HA3 0.235 3.994 3.960 -0.722 -0.232 0.299 51 G C -3.141 171.592 174.900 -0.277 0.000 1.291 51 G CA -0.243 44.531 45.100 -0.543 0.000 0.841 51 G HN -0.675 7.542 8.290 -0.122 0.000 0.500 52 L N -0.434 120.607 121.223 -0.304 0.000 2.307 52 L HA 0.450 4.763 4.340 -0.045 0.000 0.284 52 L C -0.779 176.046 176.870 -0.075 0.000 1.023 52 L CA -1.125 53.662 54.840 -0.088 0.000 0.810 52 L CB 2.041 44.085 42.059 -0.026 0.000 1.231 52 L HN -0.352 7.531 8.230 -0.578 0.000 0.423 53 I N -1.846 118.703 120.570 -0.035 0.000 2.412 53 I HA 0.645 4.960 4.170 -0.033 -0.165 0.296 53 I C -0.440 175.669 176.117 -0.013 0.000 0.987 53 I CA -1.956 59.330 61.300 -0.025 0.000 1.180 53 I CB 2.860 40.845 38.000 -0.026 0.000 1.340 53 I HN -0.045 8.151 8.210 -0.024 0.000 0.455 54 A N 4.139 126.952 122.820 -0.013 0.000 2.475 54 A HA -0.371 3.923 4.320 -0.043 0.000 0.295 54 A C -1.441 176.066 177.584 -0.129 0.000 1.457 54 A CA 0.990 52.992 52.037 -0.058 0.000 0.734 54 A CB -1.584 17.384 19.000 -0.053 0.000 1.118 54 A HN 0.237 8.384 8.150 -0.005 0.000 0.400 55 F N 0.904 120.741 119.950 -0.189 0.000 2.350 55 F HA 0.233 4.565 4.527 -0.325 0.000 0.365 55 F C -0.998 174.696 175.800 -0.177 0.000 1.122 55 F CA -0.735 57.139 58.000 -0.210 0.000 1.139 55 F CB 0.929 39.874 39.000 -0.092 0.000 1.220 55 F HN -0.173 8.196 8.300 0.115 0.000 0.499 56 R N 7.642 127.624 120.500 -0.862 0.000 2.807 56 R HA 0.483 4.480 4.340 -0.572 0.000 0.276 56 R C -2.272 173.626 176.300 -0.671 0.000 0.979 56 R CA -2.345 53.371 56.100 -0.640 0.000 0.928 56 R CB 3.272 33.394 30.300 -0.297 0.000 1.191 56 R HN 0.219 7.977 8.270 -0.853 0.000 0.471 57 I N -2.415 117.888 120.570 -0.446 0.000 2.802 57 I HA 0.463 4.520 4.170 -0.188 0.000 0.298 57 I C -1.732 174.303 176.117 -0.137 0.000 1.176 57 I CA -0.834 60.309 61.300 -0.261 0.000 1.025 57 I CB 2.170 40.019 38.000 -0.252 0.000 1.243 57 I HN 0.145 8.136 8.210 -0.365 0.000 0.424 58 T N 6.138 120.662 114.554 -0.051 0.000 4.110 58 T HA 0.006 4.332 4.350 -0.040 0.000 0.262 58 T C -2.151 172.606 174.700 0.094 0.000 0.623 58 T CA 0.834 62.905 62.100 -0.048 0.000 0.887 58 T CB -0.023 68.726 68.868 -0.198 0.000 1.258 58 T HN 0.086 8.331 8.240 0.008 0.000 0.478 59 C N 5.933 125.301 119.300 0.114 0.000 3.241 59 C HA 0.300 4.920 4.460 0.267 0.000 0.348 59 C C -1.229 173.820 174.990 0.099 0.000 1.180 59 C CA -1.884 57.241 59.018 0.177 0.000 1.273 59 C CB 2.470 30.320 27.740 0.183 0.000 1.620 59 C HN -0.103 8.165 8.230 0.064 0.000 0.510 60 A N 5.968 128.841 122.820 0.088 0.000 2.121 60 A HA 0.257 4.605 4.320 0.048 0.000 0.215 60 A C 0.183 177.791 177.584 0.040 0.000 1.861 60 A CA 0.539 52.608 52.037 0.054 0.000 0.850 60 A CB 0.479 19.508 19.000 0.048 0.000 1.346 60 A HN -0.028 8.185 8.150 0.106 0.000 0.597 61 D N -0.583 119.836 120.400 0.032 0.000 2.121 61 D HA -0.095 4.555 4.640 0.017 0.000 0.209 61 D C 0.762 177.070 176.300 0.013 0.000 0.981 61 D CA 1.454 55.464 54.000 0.017 0.000 0.875 61 D CB 0.335 41.139 40.800 0.007 0.000 1.016 61 D HN -0.163 8.229 8.370 0.036 0.000 0.452 62 G N -3.139 105.662 108.800 0.001 0.000 5.528 62 G HA2 0.022 3.989 3.960 0.011 0.000 0.194 62 G HA3 0.022 3.973 3.960 -0.015 0.000 0.194 62 G C -1.199 173.671 174.900 -0.050 0.000 0.679 62 G CA -0.206 44.888 45.100 -0.009 0.000 0.640 62 G HN -0.204 8.082 8.290 -0.006 0.000 0.397 63 K N 1.029 121.395 120.400 -0.055 0.000 3.031 63 K HA 0.142 4.287 4.320 -0.292 0.000 0.165 63 K C 0.173 176.623 176.600 -0.249 0.000 1.137 63 K CA 0.024 56.170 56.287 -0.235 0.000 1.375 63 K CB 0.599 32.956 32.500 -0.238 0.000 1.914 63 K HN -0.377 7.876 8.250 0.005 0.000 0.490 64 F N -2.865 117.084 119.950 -0.001 0.000 2.378 64 F HA -0.127 4.393 4.527 -0.011 0.000 0.290 64 F C -0.390 175.425 175.800 0.025 0.000 1.282 64 F CA 0.837 58.839 58.000 0.003 0.000 1.278 64 F CB 0.288 39.293 39.000 0.007 0.000 1.364 64 F HN -0.058 8.150 8.300 -0.153 0.000 0.514 65 L N -7.153 114.234 121.223 0.273 0.000 2.947 65 L HA 0.272 4.709 4.340 0.161 0.000 0.272 65 L C -1.767 175.246 176.870 0.238 0.000 1.071 65 L CA -1.185 53.772 54.840 0.195 0.000 0.987 65 L CB 2.236 44.381 42.059 0.144 0.000 1.577 65 L HN -0.456 7.976 8.230 0.336 0.000 0.373 66 G N -3.118 105.805 108.800 0.206 0.000 2.420 66 G HA2 0.361 4.536 3.960 0.013 0.000 0.284 66 G HA3 0.361 4.473 3.960 0.254 0.000 0.284 66 G C -2.157 172.943 174.900 0.333 0.000 1.177 66 G CA -0.536 44.678 45.100 0.191 0.000 0.841 66 G HN -0.295 8.107 8.290 0.187 0.000 0.527 67 Y N -2.221 118.166 120.300 0.145 0.000 2.656 67 Y HA 0.753 5.515 4.550 0.130 -0.134 0.334 67 Y C -2.301 173.689 175.900 0.150 0.000 1.179 67 Y CA -1.979 56.198 58.100 0.128 0.000 1.050 67 Y CB 2.441 40.947 38.460 0.076 0.000 1.308 67 Y HN -0.249 7.874 8.280 -0.263 0.000 0.456 68 G N -2.003 106.899 108.800 0.169 0.000 2.368 68 G HA2 0.127 4.112 3.960 0.042 0.000 0.293 68 G HA3 0.127 4.104 3.960 0.028 0.000 0.293 68 G C -2.626 172.335 174.900 0.101 0.000 1.467 68 G CA 0.718 45.861 45.100 0.071 0.000 0.804 68 G HN -0.338 8.115 8.290 0.271 0.000 0.535 69 T N 2.266 116.857 114.554 0.062 0.000 2.867 69 T HA 0.407 4.780 4.350 0.039 0.000 0.282 69 T C -0.116 174.584 174.700 -0.000 0.000 1.000 69 T CA 0.139 62.259 62.100 0.034 0.000 1.042 69 T CB 1.362 70.246 68.868 0.026 0.000 0.973 69 T HN 0.203 8.471 8.240 0.046 0.000 0.465 70 I N 5.406 125.964 120.570 -0.021 0.000 2.532 70 I HA 0.044 4.199 4.170 -0.024 0.000 0.292 70 I C -0.787 175.281 176.117 -0.082 0.000 1.014 70 I CA 0.029 61.304 61.300 -0.042 0.000 1.340 70 I CB 0.875 38.848 38.000 -0.045 0.000 1.422 70 I HN -0.267 7.929 8.210 -0.023 0.000 0.528 71 V N -1.720 118.151 119.914 -0.071 0.000 3.114 71 V HA 0.973 5.233 4.120 -0.132 -0.220 0.308 71 V C -2.324 173.747 176.094 -0.037 0.000 1.168 71 V CA -3.248 59.007 62.300 -0.075 0.000 1.015 71 V CB 3.636 35.435 31.823 -0.040 0.000 1.050 71 V HN 0.261 8.420 8.190 -0.052 0.000 0.433 72 K N 0.828 121.234 120.400 0.010 0.000 2.536 72 K HA 0.367 4.717 4.320 0.049 0.000 0.269 72 K C -2.462 174.216 176.600 0.130 0.000 0.965 72 K CA -1.117 55.218 56.287 0.081 0.000 0.860 72 K CB 3.840 36.418 32.500 0.131 0.000 1.423 72 K HN 0.139 8.491 8.250 0.018 -0.092 0.438 73 A N 2.438 125.319 122.820 0.102 0.000 2.356 73 A HA 0.848 5.437 4.320 0.105 -0.206 0.323 73 A C -0.851 176.780 177.584 0.079 0.000 1.119 73 A CA -1.191 50.900 52.037 0.089 0.000 0.790 73 A CB 2.138 21.173 19.000 0.060 0.000 1.273 73 A HN 0.452 8.652 8.150 0.082 0.000 0.452 74 D N -0.879 119.557 120.400 0.059 0.000 6.144 74 D HA -0.143 4.510 4.640 0.022 0.000 0.308 74 D C -1.320 174.992 176.300 0.020 0.000 2.402 74 D CA 0.150 54.170 54.000 0.034 0.000 1.542 74 D CB -0.219 40.600 40.800 0.031 0.000 1.077 74 D HN 0.008 8.412 8.370 0.057 0.000 1.194 75 E N 0.741 120.941 120.200 -0.000 0.000 2.404 75 E HA -0.138 4.180 4.350 -0.052 0.000 0.261 75 E C -0.537 176.061 176.600 -0.003 0.000 1.074 75 E CA 0.139 56.523 56.400 -0.026 0.000 0.917 75 E CB 0.141 29.821 29.700 -0.034 0.000 0.965 75 E HN 0.127 8.486 8.360 -0.001 0.000 0.433 76 A N 1.065 123.866 122.820 -0.032 0.000 2.337 76 A HA -0.062 4.355 4.320 0.161 0.000 0.227 76 A C -0.145 177.507 177.584 0.113 0.000 1.259 76 A CA 0.349 52.431 52.037 0.076 0.000 0.870 76 A CB -0.393 18.582 19.000 -0.041 0.000 0.927 76 A HN 0.368 8.465 8.150 -0.089 0.000 0.497 77 Q N -6.709 113.072 119.800 -0.033 0.000 2.422 77 Q HA -0.341 3.880 4.340 -0.198 0.000 0.245 77 Q C -1.678 174.027 176.000 -0.491 0.000 0.922 77 Q CA 0.741 56.409 55.803 -0.225 0.000 1.192 77 Q CB -1.991 26.596 28.738 -0.252 0.000 1.641 77 Q HN 0.384 8.533 8.270 -0.035 0.100 0.552 78 F N -4.117 115.821 119.950 -0.020 0.000 2.617 78 F HA 0.243 4.766 4.527 -0.007 0.000 0.325 78 F C -0.275 175.501 175.800 -0.039 0.000 1.179 78 F CA -0.381 57.609 58.000 -0.016 0.000 0.965 78 F CB 1.797 40.800 39.000 0.006 0.000 1.232 78 F HN -0.527 7.744 8.300 0.058 0.064 0.461 79 T N 4.096 118.732 114.554 0.136 0.000 3.358 79 T HA 0.239 4.617 4.350 0.047 0.000 0.263 79 T C 0.624 175.366 174.700 0.070 0.000 0.998 79 T CA 0.918 63.056 62.100 0.063 0.000 1.130 79 T CB 1.502 70.378 68.868 0.013 0.000 1.165 79 T HN 0.631 8.948 8.240 0.128 0.000 0.426 80 M N -0.464 119.180 119.600 0.073 0.000 2.199 80 M HA 0.381 4.896 4.480 0.059 0.000 0.191 80 M C -0.174 176.175 176.300 0.082 0.000 1.744 80 M CA 0.267 55.604 55.300 0.062 0.000 1.005 80 M CB 0.286 32.906 32.600 0.033 0.000 1.478 80 M HN -0.279 8.051 8.290 0.066 0.000 0.585 81 A N 0.000 122.861 122.820 0.068 0.000 0.000 81 A HA 0.000 4.359 4.320 0.065 0.000 0.000 81 A CA 0.000 52.081 52.037 0.073 0.000 0.000 81 A CB 0.000 19.020 19.000 0.033 0.000 0.000 81 A HN 0.000 8.177 8.150 0.045 0.000 0.000