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 1o6x_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRSLETFVGD QVLEIVPSNE EQIKNLLQLE AQEHLQLDFW KSPTTPGETA DATA SEQUENCE HVRVPFVNVQ AVKVFLESQG IAYSIMIEDV Q 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 4.478 4.480 -0.004 0.000 0.227 1 M C 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 R N 0.859 121.356 120.500 -0.006 0.000 2.781 2 R HA 0.862 5.199 4.340 -0.005 0.000 0.269 2 R C -1.777 174.518 176.300 -0.009 0.000 1.025 2 R CA -0.998 55.098 56.100 -0.007 0.000 0.914 2 R CB 2.464 32.759 30.300 -0.008 0.000 1.236 2 R HN 0.398 8.664 8.270 -0.006 0.000 0.465 3 S N -0.083 115.611 115.700 -0.010 0.000 2.608 3 S HA 0.473 4.933 4.470 -0.018 0.000 0.285 3 S C -2.299 172.292 174.600 -0.016 0.000 1.108 3 S CA -0.411 57.780 58.200 -0.014 0.000 0.858 3 S CB 0.986 64.179 63.200 -0.012 0.000 1.077 3 S HN 0.203 8.507 8.310 -0.009 0.000 0.450 4 L N 2.374 123.582 121.223 -0.025 0.000 2.472 4 L HA 0.598 4.927 4.340 -0.017 0.000 0.260 4 L C -1.439 175.402 176.870 -0.048 0.000 0.963 4 L CA -0.598 54.225 54.840 -0.028 0.000 0.829 4 L CB 2.543 44.586 42.059 -0.026 0.000 1.348 4 L HN 0.374 8.585 8.230 -0.032 0.000 0.408 5 E N 0.970 121.144 120.200 -0.043 0.000 2.244 5 E HA 0.294 4.564 4.350 -0.132 0.000 0.266 5 E C -1.122 175.424 176.600 -0.090 0.000 0.914 5 E CA -0.379 55.973 56.400 -0.081 0.000 0.794 5 E CB 1.790 31.478 29.700 -0.019 0.000 1.210 5 E HN 0.160 8.508 8.360 -0.020 0.000 0.414 6 T N -0.511 113.909 114.554 -0.222 0.000 2.739 6 T HA 0.468 4.812 4.350 -0.009 0.000 0.303 6 T C -1.357 173.118 174.700 -0.375 0.000 1.389 6 T CA -0.436 61.567 62.100 -0.161 0.000 1.001 6 T CB 1.634 70.430 68.868 -0.119 0.000 1.436 6 T HN 0.177 8.164 8.240 -0.422 0.000 0.500 7 F N -1.076 118.874 119.950 -0.001 0.000 3.194 7 F HA 0.527 5.051 4.527 -0.006 0.000 0.327 7 F C -1.779 174.020 175.800 -0.001 0.000 1.141 7 F CA -0.396 57.601 58.000 -0.005 0.000 0.862 7 F CB 0.995 39.986 39.000 -0.014 0.000 1.447 7 F HN 0.211 8.566 8.300 0.092 0.000 0.479 8 V N 0.258 120.336 119.914 0.273 0.000 3.112 8 V HA 0.390 4.583 4.120 0.122 0.000 0.310 8 V C -1.565 174.570 176.094 0.068 0.000 1.364 8 V CA -2.017 60.364 62.300 0.135 0.000 1.058 8 V CB 1.948 33.833 31.823 0.102 0.000 1.079 8 V HN 0.368 8.779 8.190 0.369 0.000 0.463 9 G N 1.873 110.701 108.800 0.046 0.000 1.787 9 G HA2 0.021 3.980 3.960 -0.094 0.000 0.235 9 G HA3 0.021 3.974 3.960 -0.012 0.000 0.235 9 G C -2.499 172.428 174.900 0.046 0.000 1.736 9 G CA -0.103 44.991 45.100 -0.010 0.000 0.927 9 G HN -0.093 8.239 8.290 0.069 0.000 0.646 10 D N 2.370 122.799 120.400 0.049 0.000 2.478 10 D HA 0.749 5.450 4.640 0.101 0.000 0.274 10 D C -1.036 175.311 176.300 0.079 0.000 1.234 10 D CA -0.293 53.750 54.000 0.073 0.000 1.069 10 D CB 1.824 42.654 40.800 0.050 0.000 1.113 10 D HN -0.060 8.330 8.370 0.034 0.000 0.571 11 Q N -2.197 117.644 119.800 0.068 0.000 2.518 11 Q HA 0.081 4.445 4.340 0.040 0.000 0.254 11 Q C -2.269 173.727 176.000 -0.007 0.000 0.962 11 Q CA -0.176 55.663 55.803 0.059 0.000 0.982 11 Q CB 3.264 32.095 28.738 0.155 0.000 1.516 11 Q HN 0.293 8.508 8.270 0.045 0.082 0.426 12 V N 2.984 122.859 119.914 -0.065 0.000 3.170 12 V HA 0.729 4.993 4.120 -0.195 -0.261 0.309 12 V C -0.351 175.697 176.094 -0.076 0.000 1.071 12 V CA -1.960 60.238 62.300 -0.170 0.000 1.063 12 V CB 1.025 32.623 31.823 -0.374 0.000 1.123 12 V HN -0.004 8.159 8.190 -0.046 0.000 0.464 13 L N -3.141 118.039 121.223 -0.072 0.000 2.556 13 L HA 0.619 5.138 4.340 0.039 -0.155 0.257 13 L C -1.999 174.922 176.870 0.086 0.000 0.955 13 L CA -0.422 54.437 54.840 0.030 0.000 0.850 13 L CB 4.313 46.412 42.059 0.068 0.000 1.398 13 L HN -0.279 7.872 8.230 -0.132 0.000 0.412 14 E N 1.314 121.597 120.200 0.138 0.000 2.146 14 E HA 0.807 5.626 4.350 0.385 -0.238 0.282 14 E C -0.414 176.293 176.600 0.178 0.000 0.989 14 E CA -1.226 55.311 56.400 0.229 0.000 0.799 14 E CB 1.176 30.988 29.700 0.186 0.000 1.088 14 E HN 0.233 8.541 8.360 0.117 0.123 0.397 15 I N 3.883 124.531 120.570 0.131 0.000 2.530 15 I HA 0.180 4.567 4.170 0.149 -0.128 0.297 15 I C -1.047 175.095 176.117 0.041 0.000 1.011 15 I CA -0.840 60.512 61.300 0.087 0.000 1.107 15 I CB 3.186 41.202 38.000 0.027 0.000 1.285 15 I HN 0.646 8.921 8.210 0.108 0.000 0.436 16 V N 6.665 126.604 119.914 0.042 0.000 2.289 16 V HA 0.334 4.456 4.120 0.004 0.000 0.272 16 V C -2.249 173.842 176.094 -0.005 0.000 1.026 16 V CA -3.367 58.942 62.300 0.016 0.000 0.807 16 V CB 0.500 32.338 31.823 0.025 0.000 1.044 16 V HN 0.453 8.683 8.190 0.067 0.000 0.443 17 P HA 0.295 4.691 4.420 -0.040 0.000 0.293 17 P C -0.626 176.654 177.300 -0.033 0.000 1.298 17 P CA -0.767 62.306 63.100 -0.044 0.000 0.757 17 P CB 1.242 32.898 31.700 -0.074 0.000 1.262 18 S N -4.484 111.195 115.700 -0.036 0.000 2.138 18 S HA -0.026 4.429 4.470 -0.026 0.000 0.214 18 S C -1.263 173.320 174.600 -0.029 0.000 0.829 18 S CA 0.826 59.009 58.200 -0.028 0.000 1.385 18 S CB 0.485 63.672 63.200 -0.021 0.000 0.905 18 S HN 0.215 8.498 8.310 -0.044 0.000 0.374 19 N N 1.386 120.065 118.700 -0.034 0.000 2.477 19 N HA 0.186 4.911 4.740 -0.026 0.000 0.284 19 N C 0.490 175.978 175.510 -0.037 0.000 1.182 19 N CA -0.929 52.102 53.050 -0.032 0.000 0.949 19 N CB 0.510 38.978 38.487 -0.032 0.000 1.204 19 N HN -0.469 7.888 8.380 -0.038 0.000 0.526 20 E N 1.037 121.219 120.200 -0.030 0.000 2.107 20 E HA -0.334 3.997 4.350 -0.032 0.000 0.191 20 E C 1.837 178.418 176.600 -0.032 0.000 0.982 20 E CA 4.082 60.465 56.400 -0.029 0.000 0.809 20 E CB -0.093 29.596 29.700 -0.019 0.000 0.756 20 E HN 0.493 8.838 8.360 -0.025 0.000 0.459 21 E N -0.419 119.762 120.200 -0.032 0.000 2.085 21 E HA -0.318 4.017 4.350 -0.024 0.000 0.194 21 E C 2.274 178.839 176.600 -0.059 0.000 0.994 21 E CA 3.166 59.544 56.400 -0.036 0.000 0.801 21 E CB -0.417 29.262 29.700 -0.036 0.000 0.743 21 E HN 0.165 8.508 8.360 -0.030 0.000 0.453 22 Q N -2.651 117.107 119.800 -0.070 0.000 2.224 22 Q HA -0.278 3.983 4.340 -0.132 0.000 0.203 22 Q C 2.256 178.200 176.000 -0.094 0.000 0.970 22 Q CA 3.330 59.075 55.803 -0.097 0.000 0.865 22 Q CB -0.308 28.380 28.738 -0.083 0.000 0.922 22 Q HN 0.279 8.513 8.270 -0.058 0.001 0.445 23 I N -1.468 119.057 120.570 -0.075 0.000 2.500 23 I HA -0.380 3.720 4.170 -0.116 0.000 0.252 23 I C 1.369 177.455 176.117 -0.052 0.000 1.142 23 I CA 3.028 64.278 61.300 -0.082 0.000 1.451 23 I CB -0.147 37.809 38.000 -0.073 0.000 1.093 23 I HN -0.876 7.161 8.210 -0.061 0.136 0.430 24 K N -0.390 119.994 120.400 -0.026 0.000 2.365 24 K HA -0.323 4.008 4.320 0.019 0.000 0.199 24 K C 1.763 178.389 176.600 0.045 0.000 1.045 24 K CA 2.975 59.268 56.287 0.010 0.000 0.962 24 K CB -0.362 32.144 32.500 0.010 0.000 0.759 24 K HN 0.391 8.426 8.250 -0.033 0.195 0.469 25 N N 0.417 119.122 118.700 0.008 0.000 2.051 25 N HA -0.269 4.541 4.740 0.117 0.000 0.192 25 N C 1.659 177.296 175.510 0.212 0.000 1.049 25 N CA 3.533 56.607 53.050 0.040 0.000 0.845 25 N CB -0.159 38.190 38.487 -0.230 0.000 1.031 25 N HN -0.568 7.621 8.380 -0.042 0.166 0.425 26 L N 0.429 121.716 121.223 0.107 0.000 1.963 26 L HA -0.430 4.094 4.340 0.307 0.000 0.220 26 L C 1.762 178.814 176.870 0.303 0.000 1.076 26 L CA 3.662 58.617 54.840 0.192 0.000 0.772 26 L CB -0.156 41.862 42.059 -0.069 0.000 0.892 26 L HN -0.844 7.379 8.230 -0.012 0.000 0.435 27 L N -3.101 118.243 121.223 0.200 0.000 2.010 27 L HA -0.605 3.962 4.340 0.379 0.000 0.219 27 L C 2.238 179.221 176.870 0.189 0.000 1.077 27 L CA 3.299 58.278 54.840 0.233 0.000 0.773 27 L CB -0.713 41.425 42.059 0.131 0.000 0.892 27 L HN -0.703 7.572 8.230 0.076 0.000 0.436 28 Q N -2.149 117.751 119.800 0.167 0.000 2.135 28 Q HA -0.346 4.051 4.340 0.095 0.000 0.204 28 Q C 2.669 178.730 176.000 0.102 0.000 0.981 28 Q CA 3.319 59.204 55.803 0.136 0.000 0.856 28 Q CB -0.042 28.799 28.738 0.172 0.000 0.902 28 Q HN -0.450 7.865 8.270 0.164 0.054 0.425 29 L N -0.109 121.213 121.223 0.166 0.000 1.973 29 L HA -0.248 4.010 4.340 -0.138 0.000 0.208 29 L C 2.232 179.122 176.870 0.032 0.000 1.073 29 L CA 3.137 58.001 54.840 0.041 0.000 0.746 29 L CB -0.299 41.853 42.059 0.155 0.000 0.891 29 L HN -0.194 8.090 8.230 0.290 0.121 0.433 30 E N -1.601 118.662 120.200 0.105 0.000 2.267 30 E HA -0.428 3.874 4.350 -0.080 0.000 0.197 30 E C 1.869 178.457 176.600 -0.021 0.000 0.998 30 E CA 2.704 59.090 56.400 -0.022 0.000 0.830 30 E CB -0.066 29.537 29.700 -0.162 0.000 0.751 30 E HN 0.179 8.590 8.360 0.251 0.099 0.491 31 A N -1.650 121.188 122.820 0.029 0.000 1.898 31 A HA -0.164 4.158 4.320 0.003 0.000 0.216 31 A C 0.965 178.536 177.584 -0.022 0.000 1.181 31 A CA 1.792 53.835 52.037 0.010 0.000 0.620 31 A CB -0.250 18.770 19.000 0.034 0.000 0.819 31 A HN 0.094 8.051 8.150 0.074 0.238 0.442 32 Q N -0.291 119.495 119.800 -0.024 0.000 2.457 32 Q HA -0.293 4.028 4.340 -0.032 0.000 0.285 32 Q C -0.383 175.589 176.000 -0.047 0.000 1.275 32 Q CA 0.129 55.913 55.803 -0.030 0.000 0.992 32 Q CB -1.282 27.438 28.738 -0.030 0.000 1.334 32 Q HN -0.484 7.682 8.270 -0.017 0.094 0.460 33 E N 4.540 124.671 120.200 -0.115 0.000 2.188 33 E HA -0.327 3.947 4.350 -0.127 0.000 0.243 33 E C -0.880 175.504 176.600 -0.360 0.000 1.269 33 E CA 1.311 57.590 56.400 -0.201 0.000 0.979 33 E CB -0.969 28.591 29.700 -0.233 0.000 1.076 33 E HN 0.170 8.465 8.360 -0.108 0.000 0.452 34 H N 1.323 120.366 119.070 -0.045 0.000 1.790 34 H HA -0.029 4.506 4.556 -0.034 0.000 0.117 34 H C 0.811 176.112 175.328 -0.046 0.000 1.193 34 H CA 0.356 56.378 56.048 -0.042 0.000 0.590 34 H CB 1.023 30.758 29.762 -0.046 0.000 0.363 34 H HN 0.223 8.497 8.280 -0.013 -0.002 0.217 35 L N -1.340 119.930 121.223 0.078 0.000 2.072 35 L HA 0.030 4.380 4.340 0.017 0.000 0.205 35 L C 0.188 177.046 176.870 -0.020 0.000 1.079 35 L CA 1.146 55.992 54.840 0.010 0.000 0.752 35 L CB 0.497 42.543 42.059 -0.022 0.000 0.906 35 L HN -0.548 7.727 8.230 0.075 0.000 0.436 36 Q N -2.547 117.226 119.800 -0.044 0.000 2.447 36 Q HA -0.463 3.820 4.340 -0.095 0.000 0.348 36 Q C -1.917 174.019 176.000 -0.106 0.000 1.421 36 Q CA 0.077 55.835 55.803 -0.074 0.000 0.978 36 Q CB -1.209 27.502 28.738 -0.045 0.000 1.191 36 Q HN -0.274 7.972 8.270 -0.040 0.000 0.371 37 L N -1.779 119.340 121.223 -0.173 0.000 2.399 37 L HA 0.074 4.333 4.340 -0.135 0.000 0.266 37 L C -0.622 176.025 176.870 -0.373 0.000 1.114 37 L CA -0.462 54.244 54.840 -0.224 0.000 0.804 37 L CB 0.803 42.739 42.059 -0.205 0.000 1.146 37 L HN -0.541 7.578 8.230 -0.185 0.000 0.451 38 D N -0.111 120.133 120.400 -0.259 0.000 2.278 38 D HA 0.156 4.607 4.640 -0.315 0.000 0.245 38 D C -1.371 174.873 176.300 -0.092 0.000 1.052 38 D CA -0.821 53.062 54.000 -0.195 0.000 0.834 38 D CB 2.744 43.562 40.800 0.029 0.000 1.194 38 D HN -0.105 8.175 8.370 -0.151 0.000 0.481 39 F N 0.878 120.892 119.950 0.107 0.000 2.411 39 F HA 0.006 4.559 4.527 0.043 0.000 0.350 39 F C 0.101 176.055 175.800 0.257 0.000 1.114 39 F CA -0.927 57.137 58.000 0.106 0.000 1.135 39 F CB 0.108 39.142 39.000 0.057 0.000 1.120 39 F HN 0.165 8.407 8.300 -0.097 0.000 0.495 40 W N 4.396 125.819 121.300 0.205 0.000 2.418 40 W HA -0.181 4.556 4.660 0.128 0.000 0.319 40 W C 0.230 176.797 176.519 0.080 0.000 1.183 40 W CA 1.108 58.537 57.345 0.140 0.000 1.327 40 W CB 0.445 30.029 29.460 0.206 0.000 1.163 40 W HN -0.350 7.995 8.180 0.448 0.104 0.479 41 K N -0.426 120.105 120.400 0.218 0.000 2.268 41 K HA 0.145 4.525 4.320 0.101 0.000 0.276 41 K C -0.830 175.770 176.600 0.000 0.000 1.080 41 K CA -0.987 55.332 56.287 0.054 0.000 0.910 41 K CB 0.824 33.280 32.500 -0.072 0.000 1.163 41 K HN -0.199 8.125 8.250 0.124 0.000 0.465 42 S N 6.015 121.742 115.700 0.044 0.000 3.452 42 S HA -0.164 4.341 4.470 0.058 0.000 0.410 42 S C -0.298 174.252 174.600 -0.083 0.000 1.076 42 S CA -0.969 57.239 58.200 0.013 0.000 1.538 42 S CB -0.640 62.581 63.200 0.034 0.000 1.006 42 S HN 0.583 8.937 8.310 0.073 0.000 0.576 43 P HA 0.211 4.518 4.420 -0.189 0.000 0.242 43 P C -0.419 176.773 177.300 -0.181 0.000 1.197 43 P CA 0.311 63.258 63.100 -0.254 0.000 0.765 43 P CB 0.137 31.563 31.700 -0.457 0.000 0.936 44 T N 0.093 114.574 114.554 -0.123 0.000 2.684 44 T HA -0.319 3.989 4.350 -0.069 0.000 0.267 44 T C 0.567 175.230 174.700 -0.060 0.000 1.032 44 T CA 3.245 65.305 62.100 -0.068 0.000 1.155 44 T CB 0.093 68.947 68.868 -0.023 0.000 0.857 44 T HN -0.078 8.010 8.240 -0.100 0.092 0.457 45 T N -1.914 112.605 114.554 -0.057 0.000 2.932 45 T HA 0.368 4.693 4.350 -0.042 0.000 0.289 45 T C -2.526 172.142 174.700 -0.053 0.000 1.039 45 T CA -3.118 58.956 62.100 -0.045 0.000 1.024 45 T CB 1.238 70.089 68.868 -0.027 0.000 1.090 45 T HN 0.031 8.636 8.240 -0.058 -0.400 0.496 46 P HA -0.123 4.267 4.420 -0.051 0.000 0.276 46 P C 0.384 177.667 177.300 -0.029 0.000 1.261 46 P CA -0.083 62.992 63.100 -0.041 0.000 0.800 46 P CB 0.219 31.899 31.700 -0.033 0.000 1.066 47 G N -1.826 106.960 108.800 -0.023 0.000 2.284 47 G HA2 -0.392 3.563 3.960 -0.008 0.000 0.247 47 G HA3 -0.392 3.564 3.960 -0.005 0.000 0.247 47 G C -1.038 173.858 174.900 -0.006 0.000 1.012 47 G CA 0.130 45.223 45.100 -0.010 0.000 0.618 47 G HN 0.398 8.673 8.290 -0.025 0.000 0.521 48 E N 3.038 123.225 120.200 -0.022 0.000 2.073 48 E HA 0.271 4.622 4.350 0.002 0.000 0.269 48 E C -0.781 175.783 176.600 -0.060 0.000 0.917 48 E CA -2.028 54.357 56.400 -0.024 0.000 0.757 48 E CB 0.241 29.924 29.700 -0.029 0.000 1.111 48 E HN -0.526 7.710 8.360 -0.035 0.104 0.410 49 T N 2.694 117.231 114.554 -0.029 0.000 2.937 49 T HA 0.068 4.583 4.350 -0.050 -0.195 0.316 49 T C -0.284 174.202 174.700 -0.356 0.000 1.079 49 T CA 0.013 62.076 62.100 -0.061 0.000 1.131 49 T CB 0.638 69.600 68.868 0.157 0.000 1.000 49 T HN 0.139 8.396 8.240 0.029 0.000 0.549 50 A N 2.571 125.172 122.820 -0.366 0.000 2.340 50 A HA 0.500 4.497 4.320 -0.538 0.000 0.331 50 A C -1.871 175.448 177.584 -0.442 0.000 1.140 50 A CA -1.359 50.404 52.037 -0.458 0.000 0.801 50 A CB 2.983 21.816 19.000 -0.278 0.000 1.234 50 A HN -0.067 7.875 8.150 -0.172 0.105 0.469 51 H N 0.638 119.745 119.070 0.061 0.000 2.974 51 H HA 0.782 5.542 4.556 -0.156 -0.298 0.285 51 H C -0.864 174.179 175.328 -0.475 0.000 1.227 51 H CA -1.886 54.065 56.048 -0.161 0.000 1.569 51 H CB 1.268 30.991 29.762 -0.066 0.000 1.648 51 H HN 0.245 8.435 8.280 -0.150 0.000 0.521 52 V N 2.819 122.611 119.914 -0.203 0.000 2.630 52 V HA 0.497 4.524 4.120 -0.360 -0.123 0.305 52 V C -1.174 174.752 176.094 -0.281 0.000 1.046 52 V CA -3.285 58.888 62.300 -0.212 0.000 0.934 52 V CB 3.381 35.270 31.823 0.110 0.000 1.003 52 V HN -0.411 7.739 8.190 -0.067 0.000 0.451 53 R N 7.551 127.894 120.500 -0.262 0.000 2.612 53 R HA -0.031 4.283 4.340 -0.195 -0.092 0.273 53 R C -1.153 175.109 176.300 -0.063 0.000 1.376 53 R CA -0.409 55.600 56.100 -0.152 0.000 1.171 53 R CB -0.992 29.274 30.300 -0.058 0.000 1.151 53 R HN 0.201 8.337 8.270 -0.223 0.000 0.560 54 V N 4.470 124.356 119.914 -0.046 0.000 2.649 54 V HA 0.101 4.208 4.120 -0.021 0.000 0.292 54 V C -2.377 173.731 176.094 0.024 0.000 1.055 54 V CA -3.482 58.810 62.300 -0.014 0.000 1.023 54 V CB 2.926 34.742 31.823 -0.012 0.000 0.992 54 V HN 0.383 8.537 8.190 -0.059 0.000 0.480 55 P HA 0.134 4.612 4.420 0.095 0.000 0.280 55 P C 0.374 177.738 177.300 0.107 0.000 1.244 55 P CA -0.887 62.256 63.100 0.073 0.000 0.784 55 P CB 0.398 32.127 31.700 0.049 0.000 0.913 56 F N 7.050 126.997 119.950 -0.005 0.000 2.147 56 F HA -0.385 4.141 4.527 -0.003 0.000 0.301 56 F C 1.543 177.340 175.800 -0.004 0.000 1.084 56 F CA 4.202 62.200 58.000 -0.002 0.000 1.268 56 F CB 0.114 39.115 39.000 0.001 0.000 1.009 56 F HN -0.006 8.479 8.300 0.308 0.000 0.486 57 V N -1.436 118.552 119.914 0.123 0.000 2.759 57 V HA -0.345 3.784 4.120 0.015 0.000 0.256 57 V C -0.045 176.024 176.094 -0.043 0.000 1.080 57 V CA 1.843 64.162 62.300 0.031 0.000 1.101 57 V CB -0.097 31.762 31.823 0.060 0.000 0.698 57 V HN 0.179 8.474 8.190 0.184 0.006 0.477 58 N N -3.008 115.667 118.700 -0.041 0.000 2.200 58 N HA 0.085 4.781 4.740 -0.074 0.000 0.224 58 N C 0.858 176.318 175.510 -0.083 0.000 1.179 58 N CA 0.138 53.151 53.050 -0.063 0.000 0.877 58 N CB 1.044 39.505 38.487 -0.044 0.000 1.072 58 N HN 0.154 8.325 8.380 -0.005 0.206 0.519 59 V N 1.429 121.267 119.914 -0.125 0.000 2.591 59 V HA -0.338 3.729 4.120 -0.088 0.000 0.249 59 V C 1.135 177.134 176.094 -0.158 0.000 1.053 59 V CA 3.635 65.846 62.300 -0.147 0.000 1.068 59 V CB 0.393 32.081 31.823 -0.224 0.000 0.689 59 V HN -0.199 7.680 8.190 -0.155 0.218 0.462 60 Q N 0.341 120.029 119.800 -0.187 0.000 1.969 60 Q HA -0.307 3.956 4.340 -0.128 0.000 0.198 60 Q C 1.603 177.553 176.000 -0.084 0.000 0.978 60 Q CA 3.347 59.068 55.803 -0.137 0.000 0.830 60 Q CB -0.736 27.916 28.738 -0.144 0.000 0.896 60 Q HN -0.354 7.784 8.270 -0.219 0.000 0.431 61 A N -1.625 121.145 122.820 -0.083 0.000 1.997 61 A HA -0.270 4.020 4.320 -0.049 0.000 0.221 61 A C 2.372 179.928 177.584 -0.047 0.000 1.172 61 A CA 2.872 54.868 52.037 -0.068 0.000 0.645 61 A CB -1.018 17.926 19.000 -0.092 0.000 0.813 61 A HN 0.287 8.380 8.150 -0.096 0.000 0.454 62 V N -1.512 118.367 119.914 -0.058 0.000 2.407 62 V HA -0.430 3.718 4.120 0.047 0.000 0.245 62 V C 1.615 177.662 176.094 -0.080 0.000 1.041 62 V CA 3.474 65.759 62.300 -0.025 0.000 1.040 62 V CB -0.516 31.279 31.823 -0.048 0.000 0.671 62 V HN -0.623 7.414 8.190 -0.079 0.106 0.455 63 K N 0.566 120.896 120.400 -0.117 0.000 2.152 63 K HA -0.318 3.768 4.320 -0.390 0.000 0.206 63 K C 2.877 179.441 176.600 -0.060 0.000 1.048 63 K CA 3.762 59.963 56.287 -0.143 0.000 0.933 63 K CB -0.323 32.171 32.500 -0.010 0.000 0.721 63 K HN -0.084 7.907 8.250 -0.094 0.203 0.447 64 V N -0.618 119.295 119.914 -0.002 0.000 2.488 64 V HA -0.302 3.848 4.120 0.050 0.000 0.246 64 V C 1.597 177.746 176.094 0.093 0.000 1.046 64 V CA 3.090 65.417 62.300 0.045 0.000 1.053 64 V CB -0.392 31.453 31.823 0.037 0.000 0.679 64 V HN 0.442 8.519 8.190 -0.011 0.106 0.458 65 F N 2.176 122.066 119.950 -0.101 0.000 2.051 65 F HA -0.248 4.245 4.527 -0.056 0.000 0.296 65 F C 1.612 177.348 175.800 -0.106 0.000 1.122 65 F CA 2.218 60.164 58.000 -0.090 0.000 1.201 65 F CB -0.395 38.547 39.000 -0.098 0.000 0.978 65 F HN -0.629 7.669 8.300 0.175 0.107 0.472 66 L N -1.329 119.763 121.223 -0.219 0.000 1.978 66 L HA -0.497 3.843 4.340 -0.385 -0.231 0.218 66 L C 2.635 179.442 176.870 -0.106 0.000 1.075 66 L CA 3.956 58.587 54.840 -0.349 0.000 0.767 66 L CB -0.524 40.992 42.059 -0.906 0.000 0.890 66 L HN 0.405 8.535 8.230 -0.166 0.000 0.434 67 E N -1.566 118.654 120.200 0.033 0.000 2.058 67 E HA -0.376 4.082 4.350 0.179 0.000 0.194 67 E C 3.159 179.766 176.600 0.012 0.000 0.997 67 E CA 3.074 59.540 56.400 0.110 0.000 0.801 67 E CB -0.236 29.546 29.700 0.137 0.000 0.746 67 E HN -0.587 7.770 8.360 -0.006 0.000 0.450 68 S N 0.841 116.532 115.700 -0.016 0.000 2.365 68 S HA -0.317 4.155 4.470 0.003 0.000 0.225 68 S C 2.003 176.548 174.600 -0.091 0.000 1.039 68 S CA 2.939 61.124 58.200 -0.024 0.000 1.033 68 S CB 0.066 63.287 63.200 0.035 0.000 0.887 68 S HN 0.013 8.143 8.310 -0.001 0.180 0.447 69 Q N -1.383 118.289 119.800 -0.213 0.000 2.466 69 Q HA 0.002 4.229 4.340 -0.188 0.000 0.210 69 Q C 0.201 176.124 176.000 -0.128 0.000 0.961 69 Q CA -0.256 55.403 55.803 -0.240 0.000 0.953 69 Q CB -0.157 28.308 28.738 -0.454 0.000 1.011 69 Q HN 0.016 7.920 8.270 -0.297 0.188 0.516 70 G N 0.960 109.718 108.800 -0.069 0.000 2.371 70 G HA2 -0.379 3.564 3.960 -0.028 0.000 0.299 70 G HA3 -0.379 3.649 3.960 0.003 -0.066 0.299 70 G C -0.937 173.955 174.900 -0.014 0.000 1.014 70 G CA 0.938 46.023 45.100 -0.024 0.000 1.097 70 G HN 0.055 8.133 8.290 -0.059 0.176 0.512 71 I N -1.488 119.091 120.570 0.015 0.000 3.205 71 I HA 0.172 4.348 4.170 0.011 0.000 0.310 71 I C -2.625 173.583 176.117 0.151 0.000 1.089 71 I CA -1.934 59.394 61.300 0.047 0.000 1.023 71 I CB 3.020 41.017 38.000 -0.005 0.000 1.269 71 I HN -0.160 7.954 8.210 0.027 0.112 0.512 72 A N 1.788 124.694 122.820 0.143 0.000 2.335 72 A HA 0.560 4.858 4.320 -0.037 0.000 0.304 72 A C -2.105 175.576 177.584 0.162 0.000 1.118 72 A CA -1.099 50.979 52.037 0.068 0.000 0.757 72 A CB 1.843 20.831 19.000 -0.020 0.000 1.188 72 A HN 0.457 8.668 8.150 0.101 0.000 0.460 73 Y N -0.327 119.966 120.300 -0.012 0.000 2.914 73 Y HA 1.030 5.712 4.550 0.005 -0.129 0.315 73 Y C -1.255 174.650 175.900 0.008 0.000 1.345 73 Y CA -3.843 54.257 58.100 0.001 0.000 1.121 73 Y CB 2.144 40.604 38.460 0.001 0.000 1.363 73 Y HN 0.082 7.907 8.280 -0.758 0.000 0.566 74 S N -2.482 113.312 115.700 0.158 0.000 2.587 74 S HA 0.191 4.646 4.470 -0.026 0.000 0.269 74 S C -2.105 172.559 174.600 0.107 0.000 1.154 74 S CA -0.668 57.567 58.200 0.058 0.000 0.824 74 S CB 1.774 64.989 63.200 0.024 0.000 1.118 74 S HN 0.168 8.639 8.310 0.269 0.000 0.462 75 I N 2.733 123.343 120.570 0.066 0.000 2.291 75 I HA 0.095 4.313 4.170 0.079 0.000 0.290 75 I C -0.414 175.725 176.117 0.036 0.000 1.050 75 I CA -0.608 60.731 61.300 0.065 0.000 1.245 75 I CB -0.121 37.921 38.000 0.069 0.000 1.405 75 I HN 0.444 8.676 8.210 0.036 0.000 0.478 76 M N 8.198 127.811 119.600 0.022 0.000 2.074 76 M HA -0.202 4.297 4.480 0.002 -0.017 0.258 76 M C -0.182 176.126 176.300 0.013 0.000 1.083 76 M CA 2.557 57.857 55.300 0.001 0.000 1.128 76 M CB 1.106 33.682 32.600 -0.040 0.000 1.301 76 M HN 0.346 8.590 8.290 0.020 0.058 0.417 77 I N -2.828 117.749 120.570 0.013 0.000 2.582 77 I HA 0.194 4.380 4.170 0.026 0.000 0.292 77 I C -2.043 174.093 176.117 0.033 0.000 1.066 77 I CA -2.498 58.817 61.300 0.025 0.000 1.053 77 I CB 2.970 40.991 38.000 0.035 0.000 1.241 77 I HN -0.410 7.799 8.210 -0.002 0.000 0.421 78 E N 8.154 128.373 120.200 0.033 0.000 3.884 78 E HA 0.017 4.586 4.350 0.075 -0.174 0.434 78 E C -1.111 175.487 176.600 -0.004 0.000 0.672 78 E CA -0.158 56.266 56.400 0.039 0.000 2.669 78 E CB 1.107 30.833 29.700 0.042 0.000 2.107 78 E HN 0.149 8.524 8.360 0.025 0.000 0.613 79 D N -2.055 118.313 120.400 -0.055 0.000 2.591 79 D HA 0.078 4.677 4.640 -0.069 0.000 0.222 79 D C -1.269 174.949 176.300 -0.136 0.000 1.360 79 D CA -0.338 53.597 54.000 -0.109 0.000 0.967 79 D CB 2.349 43.036 40.800 -0.187 0.000 1.456 79 D HN 0.008 8.346 8.370 -0.053 0.000 0.588 80 V N 3.500 123.357 119.914 -0.096 0.000 2.350 80 V HA 0.194 4.250 4.120 -0.106 0.000 0.276 80 V C -0.454 175.575 176.094 -0.109 0.000 1.028 80 V CA -1.082 61.162 62.300 -0.093 0.000 0.860 80 V CB 1.206 32.995 31.823 -0.057 0.000 0.990 80 V HN 0.010 8.157 8.190 -0.071 0.000 0.453 81 Q N 0.000 119.718 119.800 -0.137 0.000 0.000 81 Q HA 0.000 4.224 4.340 -0.193 0.000 0.000 81 Q CA 0.000 55.709 55.803 -0.157 0.000 0.000 81 Q CB 0.000 28.637 28.738 -0.168 0.000 0.000 81 Q HN 0.000 8.184 8.270 -0.143 0.000 0.000