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 1bj8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDKVKPNPPH NLSVINSEEL SSILKLTWTN PSIKSVIILK YNIQYRTKDA DATA SEQUENCE STWSQIPPED TASTRSSFTV QDLKPFTEYV FRIRCMKEDG KGYWSDWSEE DATA SEQUENCE ASGITYEDR 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 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.292 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 D N 1.095 121.485 120.400 -0.016 0.000 3.208 2 D HA 0.367 5.008 4.640 0.002 0.000 0.193 2 D C -0.098 176.184 176.300 -0.030 0.000 1.283 2 D CA 0.257 54.247 54.000 -0.017 0.000 1.473 2 D CB 0.838 41.633 40.800 -0.007 0.000 1.040 2 D HN -0.010 8.360 8.370 -0.000 0.000 0.173 3 K N -0.573 119.809 120.400 -0.030 0.000 2.149 3 K HA 0.750 5.071 4.320 0.002 0.000 0.241 3 K C -1.541 175.026 176.600 -0.054 0.000 1.083 3 K CA -0.939 55.317 56.287 -0.052 0.000 0.885 3 K CB 1.468 33.947 32.500 -0.034 0.000 1.374 3 K HN 0.048 8.298 8.250 -0.000 0.000 0.511 4 V N 1.362 121.230 119.914 -0.078 0.000 2.531 4 V HA 0.661 4.782 4.120 0.002 0.000 0.301 4 V C -1.976 174.129 176.094 0.019 0.000 1.034 4 V CA -0.340 61.931 62.300 -0.049 0.000 0.865 4 V CB 0.943 32.706 31.823 -0.100 0.000 0.995 4 V HN 0.724 8.914 8.190 -0.000 0.000 0.424 5 K N 6.076 126.503 120.400 0.046 0.000 2.557 5 K HA 0.578 4.899 4.320 0.002 0.000 0.257 5 K C -3.139 173.496 176.600 0.059 0.000 0.933 5 K CA -1.563 54.770 56.287 0.077 0.000 0.820 5 K CB 2.190 34.739 32.500 0.082 0.000 1.330 5 K HN 0.369 8.619 8.250 -0.000 0.000 0.432 6 P HA 0.073 4.493 4.420 -0.000 0.000 0.244 6 P C -0.939 176.401 177.300 0.067 0.000 1.769 6 P CA -0.414 62.709 63.100 0.039 0.000 1.102 6 P CB -0.189 31.508 31.700 -0.005 0.000 1.937 7 N N 2.322 121.070 118.700 0.079 0.000 1.517 7 N HA -0.172 4.569 4.740 0.002 0.000 0.397 7 N C -2.199 173.403 175.510 0.153 0.000 1.159 7 N CA 0.283 53.396 53.050 0.105 0.000 0.765 7 N CB -0.834 37.715 38.487 0.103 0.000 0.958 7 N HN 0.302 8.682 8.380 -0.000 0.000 0.546 8 P HA 0.021 4.441 4.420 -0.000 0.000 0.263 8 P C -2.169 175.308 177.300 0.294 0.000 1.175 8 P CA -0.476 62.748 63.100 0.207 0.000 0.761 8 P CB 0.119 31.943 31.700 0.206 0.000 0.794 9 P HA 0.012 4.432 4.420 -0.000 0.000 0.225 9 P C 0.119 177.506 177.300 0.146 0.000 1.813 9 P CA 0.088 63.327 63.100 0.231 0.000 1.013 9 P CB -0.560 31.338 31.700 0.330 0.000 1.961 10 H N 0.453 119.650 119.070 0.212 0.000 2.326 10 H HA 0.137 4.693 4.556 -0.000 0.000 0.358 10 H C 0.339 175.784 175.328 0.195 0.000 1.834 10 H CA -0.208 55.941 56.048 0.169 0.000 1.427 10 H CB -0.350 29.489 29.762 0.129 0.000 1.638 10 H HN 0.074 8.354 8.280 -0.000 0.000 0.567 11 N N -1.040 117.819 118.700 0.264 0.000 2.714 11 N HA -0.204 4.537 4.740 0.002 0.000 0.253 11 N C -0.809 174.806 175.510 0.176 0.000 1.024 11 N CA 0.386 53.553 53.050 0.196 0.000 0.726 11 N CB -1.466 37.131 38.487 0.182 0.000 0.908 11 N HN 0.522 8.902 8.380 -0.000 0.000 0.542 12 L N 0.376 121.709 121.223 0.184 0.000 2.342 12 L HA 0.328 4.669 4.340 0.002 0.000 0.285 12 L C 0.400 177.369 176.870 0.164 0.000 1.095 12 L CA 0.341 55.298 54.840 0.196 0.000 0.843 12 L CB 0.779 42.931 42.059 0.155 0.000 1.201 12 L HN 0.211 8.441 8.230 -0.000 0.000 0.445 13 S N 2.838 118.632 115.700 0.157 0.000 2.536 13 S HA 0.581 5.051 4.470 0.002 0.000 0.298 13 S C 0.203 174.862 174.600 0.099 0.000 1.083 13 S CA -0.507 57.765 58.200 0.119 0.000 0.995 13 S CB 1.615 64.868 63.200 0.087 0.000 1.058 13 S HN 0.525 8.835 8.310 -0.000 0.000 0.488 14 V N 2.908 122.883 119.914 0.101 0.000 3.039 14 V HA 0.433 4.554 4.120 0.002 0.000 0.369 14 V C 0.500 176.624 176.094 0.050 0.000 1.344 14 V CA -0.583 61.767 62.300 0.083 0.000 1.270 14 V CB -1.382 30.560 31.823 0.198 0.000 1.284 14 V HN 0.757 8.947 8.190 -0.000 0.000 0.518 15 I N 1.384 121.970 120.570 0.026 0.000 2.943 15 I HA 0.127 4.298 4.170 0.002 0.000 0.296 15 I C 0.286 176.396 176.117 -0.012 0.000 1.220 15 I CA 0.289 61.596 61.300 0.012 0.000 1.409 15 I CB -0.450 37.549 38.000 -0.003 0.000 1.374 15 I HN 0.524 8.735 8.210 -0.000 0.000 0.545 16 N N 4.051 122.756 118.700 0.009 0.000 2.499 16 N HA 0.124 4.865 4.740 0.002 0.000 0.281 16 N C -0.279 175.191 175.510 -0.065 0.000 1.098 16 N CA -0.746 52.295 53.050 -0.016 0.000 0.979 16 N CB 1.620 40.130 38.487 0.038 0.000 1.121 16 N HN 0.636 9.016 8.380 -0.000 0.000 0.466 17 S N 1.078 116.718 115.700 -0.099 0.000 3.072 17 S HA 0.014 4.485 4.470 0.002 0.000 0.306 17 S C 0.861 175.356 174.600 -0.175 0.000 1.207 17 S CA -0.250 57.878 58.200 -0.120 0.000 1.008 17 S CB -1.208 61.922 63.200 -0.116 0.000 1.390 17 S HN 0.732 9.042 8.310 -0.000 0.000 0.523 18 E N 2.596 122.682 120.200 -0.190 0.000 4.080 18 E HA -0.395 3.956 4.350 0.002 0.000 0.216 18 E C 0.871 177.109 176.600 -0.603 0.000 1.293 18 E CA 2.871 59.099 56.400 -0.287 0.000 2.138 18 E CB -1.042 28.550 29.700 -0.180 0.000 1.884 18 E HN 0.878 9.238 8.360 -0.000 0.000 0.262 19 E N -0.190 119.748 120.200 -0.436 0.000 2.400 19 E HA 0.116 4.467 4.350 0.002 0.000 0.195 19 E C 0.205 176.624 176.600 -0.302 0.000 1.012 19 E CA -0.070 56.064 56.400 -0.444 0.000 0.875 19 E CB 0.188 29.764 29.700 -0.207 0.000 0.859 19 E HN 0.300 8.660 8.360 -0.000 0.000 0.498 20 L N 2.256 123.343 121.223 -0.227 0.000 2.505 20 L HA 0.040 4.381 4.340 0.002 0.000 0.279 20 L C 0.566 177.400 176.870 -0.061 0.000 1.211 20 L CA -0.177 54.592 54.840 -0.119 0.000 1.059 20 L CB 0.226 42.218 42.059 -0.112 0.000 1.340 20 L HN -0.007 8.223 8.230 -0.000 0.000 0.447 21 S N -0.113 115.589 115.700 0.004 0.000 2.803 21 S HA -0.019 4.452 4.470 0.002 0.000 0.226 21 S C 1.330 175.942 174.600 0.020 0.000 0.962 21 S CA 0.265 58.514 58.200 0.082 0.000 0.968 21 S CB -0.003 63.285 63.200 0.146 0.000 0.786 21 S HN 0.676 8.986 8.310 -0.000 0.000 0.527 22 S N 0.344 116.024 115.700 -0.033 0.000 2.687 22 S HA 0.418 4.888 4.470 0.002 0.000 0.247 22 S C 0.190 174.720 174.600 -0.116 0.000 1.050 22 S CA -0.277 57.875 58.200 -0.080 0.000 1.063 22 S CB 0.669 63.828 63.200 -0.069 0.000 1.039 22 S HN 0.330 8.640 8.310 -0.000 0.000 0.580 23 I N 2.251 122.764 120.570 -0.095 0.000 2.619 23 I HA 0.402 4.573 4.170 0.002 0.000 0.292 23 I C -1.563 174.506 176.117 -0.081 0.000 1.100 23 I CA -0.769 60.461 61.300 -0.116 0.000 1.043 23 I CB 2.216 40.136 38.000 -0.133 0.000 1.239 23 I HN -0.068 8.142 8.210 -0.000 0.000 0.420 24 L N 4.964 126.135 121.223 -0.088 0.000 2.362 24 L HA 0.456 4.796 4.340 0.002 0.000 0.275 24 L C -0.227 176.528 176.870 -0.190 0.000 0.998 24 L CA -0.657 54.140 54.840 -0.072 0.000 0.820 24 L CB 1.829 43.916 42.059 0.046 0.000 1.270 24 L HN 0.592 8.822 8.230 -0.000 0.000 0.415 25 K N 3.309 123.612 120.400 -0.162 0.000 2.263 25 K HA 0.302 4.622 4.320 0.002 0.000 0.282 25 K C -0.753 175.752 176.600 -0.159 0.000 1.089 25 K CA -0.678 55.490 56.287 -0.198 0.000 0.907 25 K CB 0.769 33.172 32.500 -0.161 0.000 1.148 25 K HN 0.389 8.639 8.250 -0.000 0.000 0.470 26 L N 5.448 126.551 121.223 -0.200 0.000 2.295 26 L HA 0.182 4.523 4.340 0.002 0.000 0.288 26 L C -0.461 176.479 176.870 0.118 0.000 1.079 26 L CA 0.348 55.148 54.840 -0.067 0.000 0.830 26 L CB 0.652 42.592 42.059 -0.199 0.000 1.200 26 L HN 0.647 8.877 8.230 -0.000 0.000 0.438 27 T N 1.607 116.218 114.554 0.096 0.000 2.859 27 T HA 0.750 5.101 4.350 0.002 0.000 0.281 27 T C -0.663 174.175 174.700 0.230 0.000 1.005 27 T CA -0.641 61.460 62.100 0.003 0.000 1.025 27 T CB 1.106 69.935 68.868 -0.066 0.000 0.977 27 T HN 0.666 8.906 8.240 -0.000 0.000 0.458 28 W N 0.038 121.301 121.300 -0.060 0.000 3.018 28 W HA 0.699 5.360 4.660 0.002 0.000 0.352 28 W C -1.628 174.834 176.519 -0.094 0.000 1.230 28 W CA -1.228 56.080 57.345 -0.062 0.000 1.162 28 W CB 0.646 30.078 29.460 -0.047 0.000 1.483 28 W HN 0.577 8.757 8.180 -0.000 0.000 0.584 29 T N 3.038 117.639 114.554 0.077 0.000 2.842 29 T HA 0.206 4.556 4.350 0.002 0.000 0.308 29 T C 0.009 174.629 174.700 -0.133 0.000 1.041 29 T CA -0.830 61.187 62.100 -0.138 0.000 0.964 29 T CB -0.213 68.497 68.868 -0.263 0.000 0.972 29 T HN 0.492 8.732 8.240 -0.000 0.000 0.460 30 N N 3.631 122.387 118.700 0.093 0.000 2.283 30 N HA -0.040 4.701 4.740 0.002 0.000 0.236 30 N C -1.984 173.613 175.510 0.146 0.000 1.252 30 N CA -0.945 52.235 53.050 0.217 0.000 0.856 30 N CB 0.549 39.173 38.487 0.228 0.000 1.099 30 N HN 0.126 8.506 8.380 -0.000 0.000 0.444 31 P HA -0.287 4.133 4.420 -0.000 0.000 0.218 31 P C 0.917 178.346 177.300 0.214 0.000 1.165 31 P CA 3.194 66.425 63.100 0.219 0.000 0.922 31 P CB 0.098 31.884 31.700 0.143 0.000 0.794 32 S N -5.587 110.199 115.700 0.144 0.000 1.687 32 S HA 0.004 4.475 4.470 0.002 0.000 0.152 32 S C 0.415 175.061 174.600 0.077 0.000 0.619 32 S CA -0.480 57.786 58.200 0.110 0.000 1.520 32 S CB -1.188 62.067 63.200 0.092 0.000 0.855 32 S HN 0.004 8.314 8.310 -0.000 0.000 0.296 33 I N 3.387 123.999 120.570 0.070 0.000 3.075 33 I HA -0.064 4.107 4.170 0.002 0.000 0.320 33 I C 1.036 177.182 176.117 0.049 0.000 1.211 33 I CA 0.684 62.015 61.300 0.052 0.000 1.463 33 I CB 0.222 38.250 38.000 0.047 0.000 1.308 33 I HN 0.344 8.554 8.210 -0.000 0.000 0.553 34 K N 3.266 123.687 120.400 0.036 0.000 2.552 34 K HA 0.243 4.564 4.320 0.002 0.000 0.288 34 K C 0.940 177.556 176.600 0.026 0.000 0.976 34 K CA -0.131 56.173 56.287 0.029 0.000 1.407 34 K CB 0.413 32.927 32.500 0.023 0.000 1.832 34 K HN 0.691 8.941 8.250 -0.000 0.000 0.806 35 S N 0.623 116.334 115.700 0.019 0.000 2.967 35 S HA 0.176 4.647 4.470 0.002 0.000 0.254 35 S C 0.122 174.730 174.600 0.014 0.000 1.089 35 S CA -0.505 57.704 58.200 0.015 0.000 1.183 35 S CB -0.599 62.607 63.200 0.010 0.000 0.848 35 S HN 0.259 8.569 8.310 -0.000 0.000 0.477 36 V N -0.038 119.886 119.914 0.016 0.000 3.121 36 V HA 0.402 4.523 4.120 0.002 0.000 0.308 36 V C -1.139 174.963 176.094 0.012 0.000 1.492 36 V CA -1.424 60.883 62.300 0.012 0.000 1.034 36 V CB 1.770 33.598 31.823 0.007 0.000 1.066 36 V HN 0.324 8.514 8.190 -0.000 0.000 0.472 37 I N 1.792 122.365 120.570 0.004 0.000 7.658 37 I HA -0.176 3.995 4.170 0.002 0.000 0.126 37 I C -0.004 176.110 176.117 -0.005 0.000 1.662 37 I CA 0.792 62.088 61.300 -0.006 0.000 2.297 37 I CB -0.588 37.406 38.000 -0.010 0.000 3.355 37 I HN 0.456 8.666 8.210 -0.000 0.000 0.241 38 I N 6.951 127.514 120.570 -0.011 0.000 2.662 38 I HA -0.072 4.099 4.170 0.002 0.000 0.285 38 I C 0.455 176.541 176.117 -0.050 0.000 1.161 38 I CA 0.009 61.303 61.300 -0.009 0.000 1.415 38 I CB 0.230 38.223 38.000 -0.011 0.000 1.385 38 I HN 0.243 8.453 8.210 -0.000 0.000 0.552 39 L N 8.129 129.319 121.223 -0.055 0.000 2.317 39 L HA 0.420 4.760 4.340 0.002 0.000 0.281 39 L C -0.017 176.699 176.870 -0.256 0.000 1.024 39 L CA -0.132 54.575 54.840 -0.221 0.000 0.810 39 L CB 1.373 43.224 42.059 -0.347 0.000 1.240 39 L HN 0.427 8.657 8.230 -0.000 0.000 0.427 40 K N 2.540 122.751 120.400 -0.315 0.000 2.274 40 K HA 0.535 4.856 4.320 0.002 0.000 0.262 40 K C -1.731 174.786 176.600 -0.138 0.000 0.961 40 K CA -0.500 55.708 56.287 -0.132 0.000 0.833 40 K CB 0.848 33.287 32.500 -0.102 0.000 1.102 40 K HN 0.387 8.637 8.250 -0.000 0.000 0.436 41 Y N 1.987 122.352 120.300 0.108 0.000 2.409 41 Y HA 0.265 4.816 4.550 0.000 0.000 0.343 41 Y C -0.112 175.837 175.900 0.082 0.000 0.973 41 Y CA -1.103 57.059 58.100 0.102 0.000 1.064 41 Y CB 1.664 40.142 38.460 0.030 0.000 1.207 41 Y HN 0.560 8.840 8.280 -0.000 0.000 0.452 42 N N 3.696 122.530 118.700 0.224 0.000 2.527 42 N HA 0.369 5.110 4.740 0.002 0.000 0.236 42 N C -1.552 173.999 175.510 0.069 0.000 0.999 42 N CA -0.241 52.873 53.050 0.106 0.000 0.935 42 N CB 0.187 38.671 38.487 -0.005 0.000 1.132 42 N HN 0.582 8.962 8.380 -0.000 0.000 0.511 43 I N 2.317 122.948 120.570 0.101 0.000 2.306 43 I HA 0.242 4.413 4.170 0.002 0.000 0.288 43 I C 0.106 176.388 176.117 0.275 0.000 1.036 43 I CA -0.617 60.765 61.300 0.137 0.000 1.221 43 I CB 0.888 38.952 38.000 0.106 0.000 1.385 43 I HN 0.263 8.473 8.210 -0.000 0.000 0.472 44 Q N 5.931 125.898 119.800 0.279 0.000 2.257 44 Q HA 0.412 4.753 4.340 0.002 0.000 0.255 44 Q C -1.131 175.233 176.000 0.606 0.000 0.920 44 Q CA -0.718 55.303 55.803 0.363 0.000 0.927 44 Q CB 2.256 31.133 28.738 0.232 0.000 1.229 44 Q HN 0.632 8.902 8.270 -0.000 0.000 0.433 45 Y N 0.499 121.055 120.300 0.427 0.000 2.587 45 Y HA 0.799 5.349 4.550 -0.001 0.000 0.337 45 Y C -0.549 175.284 175.900 -0.111 0.000 1.065 45 Y CA -1.117 57.081 58.100 0.163 0.000 1.126 45 Y CB 1.420 39.977 38.460 0.162 0.000 1.279 45 Y HN 0.700 8.980 8.280 -0.000 0.000 0.489 46 R N -0.211 120.039 120.500 -0.417 0.000 2.829 46 R HA 0.360 4.701 4.340 0.002 0.000 0.283 46 R C -1.585 174.255 176.300 -0.767 0.000 1.013 46 R CA -0.798 54.911 56.100 -0.652 0.000 0.848 46 R CB 0.752 30.471 30.300 -0.968 0.000 1.291 46 R HN 0.815 9.085 8.270 -0.000 0.000 0.496 47 T N 0.247 114.245 114.554 -0.926 0.000 2.918 47 T HA 0.048 4.398 4.350 0.002 0.000 0.302 47 T C 1.103 175.436 174.700 -0.612 0.000 1.045 47 T CA -0.032 61.487 62.100 -0.968 0.000 1.114 47 T CB 0.909 69.266 68.868 -0.853 0.000 0.965 47 T HN 0.671 8.911 8.240 -0.000 0.000 0.540 48 K N 2.630 122.762 120.400 -0.445 0.000 2.189 48 K HA -0.157 4.163 4.320 0.002 0.000 0.207 48 K C 1.391 177.837 176.600 -0.257 0.000 1.046 48 K CA 2.329 58.444 56.287 -0.286 0.000 0.928 48 K CB -0.347 32.045 32.500 -0.179 0.000 0.720 48 K HN 0.741 8.991 8.250 -0.000 0.000 0.458 49 D N -1.137 119.103 120.400 -0.268 0.000 2.424 49 D HA 0.260 4.901 4.640 0.002 0.000 0.220 49 D C -0.900 175.260 176.300 -0.233 0.000 1.150 49 D CA 0.046 53.922 54.000 -0.207 0.000 0.831 49 D CB 0.314 41.018 40.800 -0.160 0.000 0.981 49 D HN 0.298 8.668 8.370 -0.000 0.000 0.500 50 A N -0.499 122.125 122.820 -0.326 0.000 2.327 50 A HA 0.456 4.777 4.320 0.002 0.000 0.283 50 A C 1.429 178.837 177.584 -0.293 0.000 1.127 50 A CA -0.383 51.456 52.037 -0.330 0.000 0.810 50 A CB 1.025 19.758 19.000 -0.445 0.000 1.066 50 A HN 0.204 8.354 8.150 -0.000 0.000 0.492 51 S N 0.450 116.026 115.700 -0.207 0.000 2.338 51 S HA -0.035 4.436 4.470 0.002 0.000 0.218 51 S C 1.100 175.629 174.600 -0.119 0.000 1.032 51 S CA 1.646 59.765 58.200 -0.134 0.000 0.999 51 S CB -0.366 62.780 63.200 -0.090 0.000 0.905 51 S HN 1.058 9.368 8.310 -0.000 0.000 0.439 52 T N -1.311 113.157 114.554 -0.144 0.000 2.924 52 T HA 0.592 4.943 4.350 0.002 0.000 0.291 52 T C -1.080 173.504 174.700 -0.193 0.000 1.045 52 T CA -0.949 61.115 62.100 -0.059 0.000 1.015 52 T CB 0.979 69.844 68.868 -0.006 0.000 1.103 52 T HN 0.279 8.519 8.240 -0.000 0.000 0.496 53 W N 1.034 122.247 121.300 -0.145 0.000 2.313 53 W HA 0.642 5.293 4.660 -0.015 0.000 0.328 53 W C 1.215 177.606 176.519 -0.213 0.000 1.197 53 W CA -0.180 57.052 57.345 -0.189 0.000 1.235 53 W CB 1.374 30.742 29.460 -0.153 0.000 1.158 53 W HN 0.863 9.043 8.180 -0.000 0.000 0.578 54 S N 0.836 116.410 115.700 -0.210 0.000 2.448 54 S HA 0.597 5.068 4.470 0.002 0.000 0.271 54 S C -0.841 173.652 174.600 -0.179 0.000 1.145 54 S CA -0.482 57.506 58.200 -0.353 0.000 1.022 54 S CB 0.598 63.285 63.200 -0.855 0.000 1.202 54 S HN 0.477 8.787 8.310 -0.000 0.000 0.479 55 Q N 0.357 120.067 119.800 -0.150 0.000 2.352 55 Q HA 0.481 4.822 4.340 0.002 0.000 0.270 55 Q C -1.820 174.461 176.000 0.468 0.000 1.006 55 Q CA -0.775 55.149 55.803 0.202 0.000 0.880 55 Q CB 0.953 29.777 28.738 0.143 0.000 1.392 55 Q HN 0.436 8.706 8.270 -0.000 0.000 0.401 56 I N 3.589 124.418 120.570 0.431 0.000 2.388 56 I HA 0.330 4.501 4.170 0.002 0.000 0.281 56 I C -2.190 174.016 176.117 0.149 0.000 1.046 56 I CA -2.280 59.196 61.300 0.294 0.000 1.187 56 I CB 0.616 38.796 38.000 0.299 0.000 1.351 56 I HN 0.577 8.787 8.210 -0.000 0.000 0.472 57 P HA 0.138 4.558 4.420 -0.000 0.000 0.269 57 P C -2.460 174.865 177.300 0.041 0.000 1.209 57 P CA -1.245 61.904 63.100 0.081 0.000 0.776 57 P CB -0.255 31.490 31.700 0.075 0.000 0.876 58 P HA 0.106 4.526 4.420 -0.000 0.000 0.252 58 P C 0.151 177.476 177.300 0.041 0.000 1.694 58 P CA 0.549 63.692 63.100 0.072 0.000 1.163 58 P CB 0.074 31.840 31.700 0.109 0.000 1.934 59 E N 0.699 120.901 120.200 0.004 0.000 2.756 59 E HA -0.039 4.312 4.350 0.002 0.000 0.192 59 E C 0.854 177.442 176.600 -0.019 0.000 1.022 59 E CA 0.233 56.632 56.400 -0.002 0.000 1.224 59 E CB -0.114 29.584 29.700 -0.003 0.000 1.252 59 E HN 0.229 8.589 8.360 -0.000 0.000 0.494 60 D N 1.076 121.424 120.400 -0.088 0.000 2.104 60 D HA -0.125 4.516 4.640 0.002 0.000 0.194 60 D C 1.236 177.506 176.300 -0.050 0.000 0.994 60 D CA 1.830 55.761 54.000 -0.114 0.000 0.830 60 D CB -0.116 40.482 40.800 -0.337 0.000 0.959 60 D HN 0.171 8.541 8.370 -0.000 0.000 0.452 61 T N -1.814 112.708 114.554 -0.053 0.000 3.418 61 T HA 0.551 4.902 4.350 0.002 0.000 0.239 61 T C 0.720 175.585 174.700 0.274 0.000 0.905 61 T CA -0.194 61.989 62.100 0.138 0.000 0.929 61 T CB 0.349 69.264 68.868 0.079 0.000 1.121 61 T HN 0.101 8.341 8.240 -0.000 0.000 0.608 62 A N 0.308 123.226 122.820 0.164 0.000 2.538 62 A HA 0.669 4.990 4.320 0.002 0.000 0.269 62 A C 0.817 178.462 177.584 0.102 0.000 1.231 62 A CA -0.589 51.519 52.037 0.118 0.000 0.948 62 A CB 0.410 19.444 19.000 0.058 0.000 1.110 62 A HN 0.468 8.618 8.150 -0.000 0.000 0.529 63 S N 0.490 116.284 115.700 0.157 0.000 2.548 63 S HA 0.354 4.824 4.470 0.002 0.000 0.168 63 S C -0.522 174.190 174.600 0.188 0.000 1.068 63 S CA 0.272 58.546 58.200 0.124 0.000 1.129 63 S CB -0.702 62.540 63.200 0.071 0.000 1.435 63 S HN 0.674 8.984 8.310 -0.000 0.000 0.410 64 T N 3.811 118.545 114.554 0.300 0.000 1.466 64 T HA -0.157 4.194 4.350 0.002 0.000 0.655 64 T C 0.961 175.815 174.700 0.258 0.000 0.958 64 T CA 0.727 63.051 62.100 0.373 0.000 3.476 64 T CB -0.341 68.638 68.868 0.185 0.000 1.980 64 T HN 0.579 8.819 8.240 -0.000 0.000 0.368 65 R N 2.153 122.805 120.500 0.253 0.000 2.084 65 R HA 0.092 4.433 4.340 0.002 0.000 0.209 65 R C 2.367 178.431 176.300 -0.393 0.000 1.173 65 R CA 1.352 57.396 56.100 -0.093 0.000 1.053 65 R CB -0.762 29.461 30.300 -0.129 0.000 0.948 65 R HN 1.081 9.351 8.270 -0.000 0.000 0.460 66 S N -0.464 114.803 115.700 -0.723 0.000 2.723 66 S HA -0.229 4.242 4.470 0.002 0.000 0.261 66 S C 0.274 173.890 174.600 -1.640 0.000 1.294 66 S CA 1.310 58.767 58.200 -1.239 0.000 1.467 66 S CB -1.886 61.016 63.200 -0.497 0.000 1.849 66 S HN 0.529 8.839 8.310 -0.000 0.000 0.672 67 S N 0.024 114.899 115.700 -1.375 0.000 2.550 67 S HA 0.801 5.272 4.470 0.002 0.000 0.270 67 S C -1.304 173.007 174.600 -0.482 0.000 1.145 67 S CA -0.570 57.055 58.200 -0.957 0.000 0.852 67 S CB 1.951 64.877 63.200 -0.455 0.000 1.119 67 S HN 1.360 9.670 8.310 -0.000 0.000 0.465 68 F N 1.299 121.052 119.950 -0.327 0.000 2.630 68 F HA 0.466 4.993 4.527 -0.000 0.000 0.325 68 F C -0.634 175.112 175.800 -0.091 0.000 1.184 68 F CA -0.436 57.512 58.000 -0.086 0.000 1.011 68 F CB 1.805 40.877 39.000 0.120 0.000 1.268 68 F HN 0.711 9.011 8.300 -0.000 0.000 0.480 69 T N 5.739 119.805 114.554 -0.812 0.000 2.848 69 T HA 0.338 4.689 4.350 0.002 0.000 0.283 69 T C 0.001 174.073 174.700 -1.046 0.000 0.919 69 T CA -0.252 61.423 62.100 -0.708 0.000 1.071 69 T CB -0.106 68.496 68.868 -0.443 0.000 0.912 69 T HN 0.312 8.552 8.240 -0.000 0.000 0.570 70 V N 4.951 124.406 119.914 -0.765 0.000 2.488 70 V HA 0.214 4.335 4.120 0.002 0.000 0.277 70 V C 0.389 176.300 176.094 -0.305 0.000 1.046 70 V CA -0.401 61.590 62.300 -0.514 0.000 0.986 70 V CB 0.610 32.263 31.823 -0.283 0.000 0.989 70 V HN 0.778 8.968 8.190 -0.000 0.000 0.475 71 Q N 2.179 121.837 119.800 -0.236 0.000 2.359 71 Q HA 0.475 4.815 4.340 0.002 0.000 0.275 71 Q C -0.698 175.208 176.000 -0.156 0.000 1.082 71 Q CA -0.886 54.813 55.803 -0.173 0.000 0.849 71 Q CB 1.665 30.320 28.738 -0.138 0.000 1.377 71 Q HN 0.764 9.034 8.270 -0.000 0.000 0.452 72 D N 0.648 120.961 120.400 -0.145 0.000 2.760 72 D HA -0.138 4.503 4.640 0.002 0.000 0.244 72 D C -1.363 174.798 176.300 -0.232 0.000 1.096 72 D CA 0.591 54.509 54.000 -0.138 0.000 0.716 72 D CB -1.143 39.609 40.800 -0.081 0.000 1.075 72 D HN 0.178 8.548 8.370 -0.000 0.000 0.434 73 L N 0.326 121.357 121.223 -0.320 0.000 2.317 73 L HA 0.314 4.655 4.340 0.002 0.000 0.281 73 L C 0.976 177.596 176.870 -0.418 0.000 1.024 73 L CA -0.527 53.932 54.840 -0.636 0.000 0.810 73 L CB 1.314 42.928 42.059 -0.741 0.000 1.240 73 L HN -0.063 8.167 8.230 -0.000 0.000 0.427 74 K N 5.093 125.260 120.400 -0.388 0.000 2.472 74 K HA 0.104 4.425 4.320 0.002 0.000 0.280 74 K C -2.194 174.336 176.600 -0.117 0.000 1.028 74 K CA -1.152 55.075 56.287 -0.099 0.000 1.045 74 K CB 0.501 33.065 32.500 0.106 0.000 0.902 74 K HN 0.291 8.541 8.250 -0.000 0.000 0.478 75 P HA -0.095 4.325 4.420 -0.000 0.000 0.269 75 P C 0.120 177.396 177.300 -0.039 0.000 1.215 75 P CA 0.102 63.218 63.100 0.027 0.000 0.780 75 P CB 0.042 31.822 31.700 0.133 0.000 0.898 76 F N -1.405 118.582 119.950 0.062 0.000 2.790 76 F HA -0.241 4.285 4.527 -0.001 0.000 0.426 76 F C -0.544 175.293 175.800 0.062 0.000 0.586 76 F CA 1.408 59.435 58.000 0.046 0.000 0.989 76 F CB -2.893 36.118 39.000 0.019 0.000 1.598 76 F HN 0.222 8.522 8.300 -0.000 0.000 0.282 77 T N 1.707 116.139 114.554 -0.203 0.000 2.875 77 T HA 0.342 4.693 4.350 0.002 0.000 0.284 77 T C -0.120 174.643 174.700 0.105 0.000 0.995 77 T CA -0.119 61.902 62.100 -0.131 0.000 1.060 77 T CB 1.788 70.522 68.868 -0.224 0.000 0.967 77 T HN 0.414 8.654 8.240 -0.000 0.000 0.476 78 E N 2.055 122.291 120.200 0.059 0.000 2.217 78 E HA 0.148 4.499 4.350 0.002 0.000 0.279 78 E C -1.238 175.394 176.600 0.053 0.000 1.068 78 E CA -0.304 56.148 56.400 0.086 0.000 0.882 78 E CB 0.332 30.049 29.700 0.027 0.000 1.039 78 E HN 0.494 8.854 8.360 -0.000 0.000 0.418 79 Y N 2.858 123.098 120.300 -0.100 0.000 2.341 79 Y HA 0.359 4.911 4.550 0.003 0.000 0.337 79 Y C -0.122 175.543 175.900 -0.391 0.000 1.014 79 Y CA -0.668 57.287 58.100 -0.241 0.000 1.111 79 Y CB 1.814 40.155 38.460 -0.198 0.000 1.194 79 Y HN 0.311 8.591 8.280 -0.000 0.000 0.462 80 V N 5.604 125.265 119.914 -0.422 0.000 2.555 80 V HA 0.655 4.776 4.120 0.002 0.000 0.302 80 V C -1.575 174.304 176.094 -0.358 0.000 1.038 80 V CA -0.831 61.291 62.300 -0.296 0.000 0.887 80 V CB 0.911 32.669 31.823 -0.107 0.000 0.991 80 V HN 0.548 8.738 8.190 -0.000 0.000 0.434 81 F N 5.380 125.544 119.950 0.356 0.000 2.532 81 F HA 0.749 5.277 4.527 0.002 0.000 0.321 81 F C 0.275 176.185 175.800 0.183 0.000 1.089 81 F CA -0.688 57.529 58.000 0.361 0.000 0.926 81 F CB 2.007 41.152 39.000 0.241 0.000 1.168 81 F HN 0.347 8.647 8.300 -0.000 0.000 0.459 82 R N 3.019 123.633 120.500 0.191 0.000 2.514 82 R HA 0.673 5.014 4.340 0.002 0.000 0.296 82 R C -1.825 174.511 176.300 0.059 0.000 1.012 82 R CA -0.563 55.419 56.100 -0.196 0.000 0.897 82 R CB 2.056 31.746 30.300 -1.016 0.000 1.184 82 R HN 0.855 9.125 8.270 -0.000 0.000 0.440 83 I N 3.957 124.617 120.570 0.150 0.000 2.647 83 I HA 0.598 4.769 4.170 0.002 0.000 0.295 83 I C -1.219 174.965 176.117 0.111 0.000 1.078 83 I CA -0.866 60.482 61.300 0.080 0.000 1.048 83 I CB 1.560 39.386 38.000 -0.291 0.000 1.239 83 I HN 0.713 8.923 8.210 -0.000 0.000 0.421 84 R N 5.257 125.668 120.500 -0.148 0.000 2.739 84 R HA 0.715 5.056 4.340 0.002 0.000 0.271 84 R C -1.505 174.811 176.300 0.026 0.000 1.010 84 R CA -0.874 55.086 56.100 -0.233 0.000 0.897 84 R CB 1.349 31.238 30.300 -0.685 0.000 1.236 84 R HN 0.672 8.942 8.270 -0.000 0.000 0.466 85 C N 0.835 120.242 119.300 0.177 0.000 2.493 85 C HA 0.910 5.371 4.460 0.002 0.000 0.326 85 C C 0.113 175.177 174.990 0.125 0.000 1.200 85 C CA -0.998 58.068 59.018 0.080 0.000 1.739 85 C CB 0.750 28.373 27.740 -0.195 0.000 2.300 85 C HN 1.023 9.253 8.230 -0.000 0.000 0.500 86 M N 1.333 120.836 119.600 -0.163 0.000 2.518 86 M HA 0.586 5.067 4.480 0.002 0.000 0.300 86 M C -0.700 175.421 176.300 -0.298 0.000 1.175 86 M CA -0.596 54.498 55.300 -0.344 0.000 0.890 86 M CB 1.644 33.791 32.600 -0.756 0.000 1.710 86 M HN 0.798 9.088 8.290 -0.000 0.000 0.453 87 K N 1.626 121.888 120.400 -0.230 0.000 2.326 87 K HA 0.104 4.425 4.320 0.002 0.000 0.275 87 K C -0.179 176.310 176.600 -0.185 0.000 1.018 87 K CA -0.092 56.092 56.287 -0.171 0.000 0.962 87 K CB 0.739 33.171 32.500 -0.114 0.000 0.953 87 K HN 0.889 9.139 8.250 -0.000 0.000 0.475 88 E N 2.831 122.947 120.200 -0.140 0.000 3.231 88 E HA -0.263 4.088 4.350 0.002 0.000 0.271 88 E C -0.892 175.627 176.600 -0.135 0.000 0.877 88 E CA 1.405 57.733 56.400 -0.120 0.000 0.973 88 E CB 0.169 29.823 29.700 -0.077 0.000 0.922 88 E HN 0.737 9.097 8.360 -0.000 0.000 0.532 89 D N 0.572 120.887 120.400 -0.142 0.000 4.330 89 D HA -0.038 4.603 4.640 0.002 0.000 0.223 89 D C 0.148 176.330 176.300 -0.196 0.000 1.449 89 D CA 0.431 54.343 54.000 -0.147 0.000 1.111 89 D CB -1.258 39.459 40.800 -0.139 0.000 0.736 89 D HN 0.452 8.822 8.370 -0.000 0.000 0.859 90 G N -0.573 108.101 108.800 -0.210 0.000 3.228 90 G HA2 0.073 4.034 3.960 0.002 0.000 0.245 90 G HA3 0.073 4.034 3.960 0.002 0.000 0.245 90 G C 0.789 175.475 174.900 -0.356 0.000 1.051 90 G CA 0.266 45.211 45.100 -0.259 0.000 0.809 90 G HN 0.266 8.556 8.290 -0.000 0.000 0.531 91 K N 0.988 121.170 120.400 -0.363 0.000 2.362 91 K HA 0.047 4.368 4.320 0.002 0.000 0.200 91 K C 1.509 177.606 176.600 -0.838 0.000 1.046 91 K CA 0.293 56.283 56.287 -0.495 0.000 0.952 91 K CB -0.224 32.088 32.500 -0.312 0.000 0.753 91 K HN 0.190 8.440 8.250 -0.000 0.000 0.466 92 G N 1.477 109.861 108.800 -0.693 0.000 2.178 92 G HA2 -0.164 3.797 3.960 0.002 0.000 0.276 92 G HA3 -0.164 3.797 3.960 0.002 0.000 0.276 92 G C -0.852 173.560 174.900 -0.814 0.000 1.038 92 G CA 0.001 44.664 45.100 -0.729 0.000 1.177 92 G HN 0.230 8.520 8.290 -0.000 0.000 0.396 93 Y N 1.747 121.888 120.300 -0.264 0.000 2.620 93 Y HA 0.187 4.737 4.550 0.001 0.000 0.352 93 Y C 0.918 176.786 175.900 -0.054 0.000 1.140 93 Y CA -1.139 56.878 58.100 -0.139 0.000 1.529 93 Y CB -0.259 38.155 38.460 -0.076 0.000 1.321 93 Y HN 0.554 8.834 8.280 -0.000 0.000 0.501 94 W N 2.139 123.402 121.300 -0.061 0.000 2.571 94 W HA -0.014 4.650 4.660 0.008 0.000 0.334 94 W C 0.684 177.138 176.519 -0.109 0.000 1.141 94 W CA -0.141 57.118 57.345 -0.144 0.000 1.299 94 W CB 0.430 29.742 29.460 -0.247 0.000 1.154 94 W HN 0.435 8.615 8.180 -0.000 0.000 0.563 95 S N 1.977 117.815 115.700 0.231 0.000 2.510 95 S HA 0.017 4.488 4.470 0.002 0.000 0.279 95 S C -0.284 174.311 174.600 -0.008 0.000 1.284 95 S CA -1.002 57.259 58.200 0.102 0.000 1.059 95 S CB 1.061 64.325 63.200 0.106 0.000 0.901 95 S HN 0.452 8.762 8.310 -0.000 0.000 0.491 96 D N 2.640 123.046 120.400 0.009 0.000 2.479 96 D HA 0.013 4.654 4.640 0.002 0.000 0.257 96 D C -0.308 176.030 176.300 0.064 0.000 1.230 96 D CA 0.095 54.096 54.000 0.002 0.000 0.912 96 D CB -0.163 40.674 40.800 0.061 0.000 1.130 96 D HN 0.610 8.980 8.370 -0.000 0.000 0.515 97 W N 3.273 124.521 121.300 -0.086 0.000 2.613 97 W HA -0.258 4.413 4.660 0.018 0.000 0.307 97 W C 2.096 178.587 176.519 -0.048 0.000 0.785 97 W CA 0.736 58.010 57.345 -0.119 0.000 0.845 97 W CB -0.271 29.093 29.460 -0.161 0.000 1.006 97 W HN 0.445 8.625 8.180 -0.000 0.000 0.507 98 S N 1.185 117.020 115.700 0.226 0.000 2.377 98 S HA -0.228 4.243 4.470 0.002 0.000 0.224 98 S C 0.642 175.339 174.600 0.162 0.000 1.042 98 S CA 2.079 60.384 58.200 0.174 0.000 1.086 98 S CB -0.025 63.240 63.200 0.109 0.000 0.995 98 S HN 0.655 8.965 8.310 -0.000 0.000 0.428 99 E N -1.334 118.944 120.200 0.130 0.000 2.373 99 E HA 0.131 4.482 4.350 0.002 0.000 0.272 99 E C -2.000 174.602 176.600 0.003 0.000 1.231 99 E CA -0.539 55.900 56.400 0.065 0.000 0.906 99 E CB 0.400 30.149 29.700 0.083 0.000 1.397 99 E HN 0.353 8.713 8.360 -0.000 0.000 0.410 100 E N 0.520 120.704 120.200 -0.028 0.000 2.227 100 E HA 0.590 4.941 4.350 0.002 0.000 0.282 100 E C -1.525 175.133 176.600 0.098 0.000 1.015 100 E CA -0.241 56.158 56.400 -0.001 0.000 0.823 100 E CB 1.230 30.913 29.700 -0.027 0.000 1.081 100 E HN 0.460 8.820 8.360 -0.000 0.000 0.396 101 A N 3.358 126.288 122.820 0.184 0.000 2.330 101 A HA 0.509 4.830 4.320 0.002 0.000 0.313 101 A C -0.968 176.797 177.584 0.301 0.000 1.124 101 A CA -0.679 51.498 52.037 0.233 0.000 0.774 101 A CB 1.681 20.836 19.000 0.259 0.000 1.198 101 A HN 0.487 8.637 8.150 -0.000 0.000 0.465 102 S N 1.157 116.989 115.700 0.220 0.000 2.640 102 S HA 0.690 5.161 4.470 0.002 0.000 0.320 102 S C 0.084 174.802 174.600 0.195 0.000 1.097 102 S CA -0.349 57.958 58.200 0.178 0.000 1.092 102 S CB 1.491 64.750 63.200 0.098 0.000 0.988 102 S HN 1.214 9.524 8.310 -0.000 0.000 0.470 103 G N 2.332 111.284 108.800 0.254 0.000 2.530 103 G HA2 0.676 4.637 3.960 0.002 0.000 0.316 103 G HA3 0.676 4.637 3.960 0.002 0.000 0.316 103 G C -0.764 174.262 174.900 0.211 0.000 1.298 103 G CA -0.692 44.558 45.100 0.249 0.000 0.948 103 G HN 0.676 8.966 8.290 -0.000 0.000 0.486 104 I N 1.769 122.440 120.570 0.168 0.000 2.315 104 I HA 0.181 4.352 4.170 0.002 0.000 0.291 104 I C 0.651 176.868 176.117 0.166 0.000 1.006 104 I CA -0.631 60.761 61.300 0.153 0.000 1.265 104 I CB 1.781 39.855 38.000 0.123 0.000 1.387 104 I HN 0.465 8.675 8.210 -0.000 0.000 0.475 105 T N 4.291 118.932 114.554 0.144 0.000 4.475 105 T HA 0.076 4.427 4.350 0.002 0.000 0.254 105 T C 0.487 175.316 174.700 0.216 0.000 1.160 105 T CA -0.198 61.978 62.100 0.127 0.000 1.091 105 T CB -0.959 67.923 68.868 0.023 0.000 1.377 105 T HN 0.575 8.815 8.240 -0.000 0.000 1.057 106 Y N 1.694 122.034 120.300 0.068 0.000 1.849 106 Y HA -0.408 4.143 4.550 0.002 0.000 0.260 106 Y C 0.478 176.442 175.900 0.107 0.000 0.771 106 Y CA 1.711 59.853 58.100 0.070 0.000 1.519 106 Y CB -0.373 38.111 38.460 0.041 0.000 0.748 106 Y HN 0.600 8.880 8.280 -0.000 0.000 0.773 107 E N 0.127 120.456 120.200 0.215 0.000 2.308 107 E HA 0.167 4.518 4.350 0.002 0.000 0.275 107 E C 0.145 176.860 176.600 0.191 0.000 0.890 107 E CA 0.050 56.534 56.400 0.139 0.000 0.754 107 E CB 1.453 31.133 29.700 -0.033 0.000 1.207 107 E HN 0.518 8.878 8.360 -0.000 0.000 0.426 108 D N 3.065 123.575 120.400 0.185 0.000 2.097 108 D HA -0.163 4.477 4.640 0.002 0.000 0.195 108 D C 0.756 177.111 176.300 0.092 0.000 0.989 108 D CA 1.210 55.299 54.000 0.148 0.000 0.827 108 D CB 0.097 41.005 40.800 0.180 0.000 0.966 108 D HN 0.435 8.805 8.370 -0.000 0.000 0.456 109 R N 0.000 120.533 120.500 0.055 0.000 2.786 109 R HA 0.000 4.341 4.340 0.002 0.000 0.208 109 R CA 0.000 56.117 56.100 0.029 0.000 0.921 109 R CB 0.000 30.297 30.300 -0.006 0.000 0.687 109 R HN 0.000 8.270 8.270 -0.000 0.000 0.535