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 2l30_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAESSDKLYR VEYAKSGRAS CKKCSESIPK DSLRMAIMVQ SPMFDGKVPH DATA SEQUENCE WYHFSCFWKV GHSIRHPDVE VDGFSELRWD DQQKVKKTAE AGGVTGKGQD DATA SEQUENCE GIGSKAEK 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 4.496 4.480 0.027 0.000 0.227 1 M C 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.615 32.600 0.026 0.000 1.302 2 A N 1.005 123.839 122.820 0.022 0.000 2.524 2 A HA -0.015 4.318 4.320 0.020 0.000 0.250 2 A C 0.280 177.874 177.584 0.017 0.000 1.078 2 A CA 1.189 53.238 52.037 0.019 0.000 0.761 2 A CB -0.047 18.962 19.000 0.015 0.000 1.012 2 A HN 0.250 8.413 8.150 0.021 0.000 0.500 3 E N 0.205 120.415 120.200 0.017 0.000 2.660 3 E HA -0.326 4.031 4.350 0.013 0.000 0.260 3 E C 0.546 177.152 176.600 0.010 0.000 1.122 3 E CA 0.621 57.028 56.400 0.011 0.000 0.755 3 E CB -2.285 27.417 29.700 0.005 0.000 1.345 3 E HN 0.453 8.824 8.360 0.018 0.000 0.421 4 S N -1.941 113.770 115.700 0.019 0.000 2.420 4 S HA -0.344 4.136 4.470 0.016 0.000 0.237 4 S C 0.036 174.640 174.600 0.007 0.000 1.023 4 S CA 3.372 61.583 58.200 0.018 0.000 0.991 4 S CB 0.137 63.354 63.200 0.029 0.000 0.792 4 S HN -0.448 7.830 8.310 0.025 0.048 0.488 5 S N -3.268 112.435 115.700 0.006 0.000 2.602 5 S HA 0.103 4.555 4.470 -0.030 0.000 0.240 5 S C -1.543 173.039 174.600 -0.030 0.000 0.992 5 S CA -0.520 57.673 58.200 -0.012 0.000 0.971 5 S CB 0.299 63.505 63.200 0.010 0.000 0.855 5 S HN -0.281 8.007 8.310 0.019 0.033 0.481 6 D N 1.821 122.204 120.400 -0.029 0.000 2.663 6 D HA -0.021 4.592 4.640 -0.045 0.000 0.243 6 D C -0.974 175.284 176.300 -0.071 0.000 1.218 6 D CA -0.765 53.209 54.000 -0.042 0.000 0.846 6 D CB -0.920 39.865 40.800 -0.025 0.000 1.014 6 D HN -0.410 7.785 8.370 -0.017 0.165 0.476 7 K N -2.772 117.568 120.400 -0.100 0.000 2.312 7 K HA 0.416 4.633 4.320 -0.170 0.000 0.236 7 K C -0.596 175.861 176.600 -0.238 0.000 1.079 7 K CA -2.114 54.078 56.287 -0.159 0.000 0.900 7 K CB 2.293 34.716 32.500 -0.128 0.000 1.297 7 K HN -0.628 7.450 8.250 -0.090 0.117 0.498 8 L N -2.701 118.269 121.223 -0.421 0.000 2.537 8 L HA 0.270 4.369 4.340 -0.401 0.000 0.224 8 L C -0.219 176.340 176.870 -0.519 0.000 1.065 8 L CA 0.575 55.023 54.840 -0.653 0.000 0.860 8 L CB 1.350 42.640 42.059 -1.282 0.000 1.086 8 L HN 0.335 8.300 8.230 -0.442 0.000 0.482 9 Y N -4.255 116.036 120.300 -0.014 0.000 2.553 9 Y HA 0.829 5.577 4.550 0.049 -0.169 0.347 9 Y C -1.603 174.266 175.900 -0.051 0.000 1.019 9 Y CA -2.569 55.545 58.100 0.024 0.000 1.032 9 Y CB 3.702 42.221 38.460 0.099 0.000 1.284 9 Y HN -0.580 7.551 8.280 -0.248 0.000 0.466 10 R N 0.676 121.231 120.500 0.093 0.000 2.673 10 R HA 0.807 5.375 4.340 0.046 -0.200 0.281 10 R C -2.480 173.856 176.300 0.060 0.000 0.991 10 R CA -1.685 54.421 56.100 0.010 0.000 0.896 10 R CB 4.284 34.493 30.300 -0.152 0.000 1.201 10 R HN 0.772 9.126 8.270 0.140 0.000 0.457 11 V N 3.861 123.839 119.914 0.108 0.000 2.888 11 V HA 0.902 5.318 4.120 0.176 -0.190 0.309 11 V C -2.691 173.447 176.094 0.073 0.000 1.114 11 V CA -2.225 60.151 62.300 0.126 0.000 0.940 11 V CB 4.627 36.525 31.823 0.126 0.000 1.021 11 V HN 0.884 9.138 8.190 0.107 0.000 0.426 12 E N 3.470 123.690 120.200 0.034 0.000 2.422 12 E HA 0.409 4.580 4.350 -0.298 0.000 0.280 12 E C -2.569 173.954 176.600 -0.128 0.000 1.091 12 E CA -1.503 54.834 56.400 -0.105 0.000 0.849 12 E CB 2.791 32.519 29.700 0.046 0.000 1.353 12 E HN 0.515 8.932 8.360 0.095 0.000 0.449 13 Y N -0.161 120.149 120.300 0.016 0.000 2.346 13 Y HA 0.418 5.143 4.550 0.001 -0.175 0.330 13 Y C 0.730 176.602 175.900 -0.046 0.000 1.178 13 Y CA -0.376 57.718 58.100 -0.011 0.000 1.331 13 Y CB 0.530 38.976 38.460 -0.023 0.000 1.253 13 Y HN 0.376 8.520 8.280 -0.226 0.000 0.529 14 A N 2.417 125.304 122.820 0.111 0.000 2.350 14 A HA 0.286 4.538 4.320 -0.113 0.000 0.293 14 A C -0.291 177.279 177.584 -0.024 0.000 1.231 14 A CA -0.804 51.218 52.037 -0.024 0.000 0.883 14 A CB 0.178 19.159 19.000 -0.032 0.000 1.133 14 A HN 0.907 9.156 8.150 0.165 0.000 0.533 15 K N 3.332 123.697 120.400 -0.058 0.000 2.155 15 K HA -0.198 4.106 4.320 -0.027 0.000 0.203 15 K C -0.756 175.809 176.600 -0.058 0.000 1.052 15 K CA 1.977 58.235 56.287 -0.047 0.000 0.948 15 K CB 0.438 32.908 32.500 -0.051 0.000 0.728 15 K HN 0.400 8.592 8.250 -0.097 0.000 0.448 16 S N -7.360 108.290 115.700 -0.083 0.000 2.587 16 S HA 0.022 4.458 4.470 -0.055 0.000 0.269 16 S C -1.458 173.083 174.600 -0.099 0.000 1.154 16 S CA -0.778 57.377 58.200 -0.076 0.000 0.824 16 S CB 1.742 64.900 63.200 -0.069 0.000 1.118 16 S HN -0.971 7.270 8.310 -0.114 0.000 0.462 17 G N 0.136 108.891 108.800 -0.074 0.000 3.295 17 G HA2 0.092 4.183 3.960 -0.077 0.000 0.231 17 G HA3 0.092 4.189 3.960 -0.046 -0.165 0.231 17 G C 0.671 175.515 174.900 -0.094 0.000 1.277 17 G CA 0.110 45.167 45.100 -0.073 0.000 1.013 17 G HN 0.681 8.938 8.290 -0.056 0.000 0.509 18 R N -0.833 119.588 120.500 -0.131 0.000 2.236 18 R HA -0.078 4.205 4.340 -0.094 0.000 0.208 18 R C -0.011 176.186 176.300 -0.172 0.000 1.036 18 R CA -0.581 55.438 56.100 -0.134 0.000 1.001 18 R CB -0.483 29.735 30.300 -0.136 0.000 0.896 18 R HN -0.461 7.603 8.270 -0.149 0.116 0.464 19 A N 0.268 122.935 122.820 -0.256 0.000 2.304 19 A HA 0.207 4.394 4.320 -0.223 0.000 0.301 19 A C -1.568 175.934 177.584 -0.136 0.000 1.132 19 A CA -0.633 51.233 52.037 -0.285 0.000 0.819 19 A CB 1.528 20.140 19.000 -0.647 0.000 1.094 19 A HN -0.257 7.691 8.150 -0.264 0.043 0.492 20 S N -0.423 115.245 115.700 -0.053 0.000 2.526 20 S HA 0.203 4.641 4.470 -0.053 0.000 0.293 20 S C -1.251 173.350 174.600 0.002 0.000 1.092 20 S CA -0.798 57.384 58.200 -0.030 0.000 0.980 20 S CB 3.192 66.382 63.200 -0.016 0.000 1.048 20 S HN -0.104 8.204 8.310 -0.004 0.000 0.483 21 C N 5.712 125.001 119.300 -0.019 0.000 2.619 21 C HA -0.164 4.503 4.460 0.067 -0.167 0.389 21 C C 0.833 175.877 174.990 0.090 0.000 1.314 21 C CA -0.129 58.910 59.018 0.034 0.000 1.678 21 C CB -0.571 27.169 27.740 -0.001 0.000 2.398 21 C HN 0.725 8.828 8.230 -0.029 0.110 0.582 22 K N 9.205 129.686 120.400 0.136 0.000 2.439 22 K HA -0.168 4.171 4.320 0.031 0.000 0.197 22 K C 0.612 177.285 176.600 0.122 0.000 1.041 22 K CA 1.580 57.929 56.287 0.103 0.000 0.970 22 K CB -0.343 32.207 32.500 0.083 0.000 0.773 22 K HN 0.753 9.108 8.250 0.176 0.000 0.479 23 K N -1.120 119.358 120.400 0.131 0.000 2.225 23 K HA -0.010 4.309 4.320 -0.003 0.000 0.204 23 K C 0.885 177.506 176.600 0.035 0.000 1.047 23 K CA 1.255 57.554 56.287 0.021 0.000 0.970 23 K CB 0.902 33.318 32.500 -0.140 0.000 0.939 23 K HN -0.279 8.015 8.250 0.198 0.074 0.472 24 C N -2.407 116.945 119.300 0.088 0.000 2.906 24 C HA 0.495 4.986 4.460 0.051 0.000 0.274 24 C C 0.705 175.747 174.990 0.087 0.000 1.257 24 C CA -1.099 57.972 59.018 0.088 0.000 1.695 24 C CB 0.222 28.027 27.740 0.109 0.000 1.958 24 C HN -0.423 7.889 8.230 0.137 0.000 0.619 25 S N -1.360 114.389 115.700 0.081 0.000 3.380 25 S HA -0.448 4.183 4.470 0.050 -0.131 0.300 25 S C -0.732 173.908 174.600 0.067 0.000 1.255 25 S CA 1.160 59.396 58.200 0.059 0.000 0.963 25 S CB -1.296 61.928 63.200 0.039 0.000 1.106 25 S HN 0.091 8.396 8.310 0.085 0.056 0.629 26 E N 0.427 120.691 120.200 0.107 0.000 3.262 26 E HA 0.281 4.680 4.350 0.081 0.000 0.257 26 E C -1.057 175.598 176.600 0.091 0.000 1.195 26 E CA -1.810 54.661 56.400 0.118 0.000 1.160 26 E CB 1.491 31.299 29.700 0.180 0.000 1.416 26 E HN -0.306 8.081 8.360 0.142 0.058 0.630 27 S N -1.480 114.277 115.700 0.095 0.000 2.600 27 S HA 0.212 4.671 4.470 -0.019 0.000 0.300 27 S C -0.972 173.659 174.600 0.051 0.000 1.087 27 S CA -0.924 57.294 58.200 0.031 0.000 0.965 27 S CB 2.166 65.376 63.200 0.016 0.000 1.089 27 S HN -0.018 8.370 8.310 0.131 0.000 0.496 28 I N 2.967 123.507 120.570 -0.051 0.000 2.331 28 I HA 0.467 4.632 4.170 -0.008 0.000 0.292 28 I C -1.875 174.264 176.117 0.036 0.000 0.998 28 I CA -2.836 58.430 61.300 -0.058 0.000 1.267 28 I CB 0.646 38.541 38.000 -0.174 0.000 1.386 28 I HN 0.004 8.166 8.210 -0.080 0.000 0.476 29 P HA 0.081 4.735 4.420 0.051 -0.204 0.272 29 P C -1.043 176.280 177.300 0.039 0.000 1.223 29 P CA -0.727 62.419 63.100 0.076 0.000 0.784 29 P CB 0.403 32.163 31.700 0.099 0.000 0.923 30 K N -0.357 120.051 120.400 0.012 0.000 2.098 30 K HA -0.150 4.268 4.320 -0.009 -0.103 0.257 30 K C 0.235 176.837 176.600 0.003 0.000 0.999 30 K CA -0.895 55.390 56.287 -0.004 0.000 0.924 30 K CB 1.386 33.871 32.500 -0.024 0.000 1.028 30 K HN 0.223 8.829 8.250 0.013 -0.348 0.466 31 D N -0.060 120.336 120.400 -0.007 0.000 2.708 31 D HA -0.341 4.271 4.640 -0.047 0.000 0.236 31 D C -1.666 174.631 176.300 -0.005 0.000 1.146 31 D CA 1.699 55.682 54.000 -0.027 0.000 0.662 31 D CB -1.040 39.734 40.800 -0.044 0.000 1.059 31 D HN 0.178 8.542 8.370 -0.010 0.000 0.428 32 S N -4.139 111.593 115.700 0.054 0.000 2.697 32 S HA 0.427 4.947 4.470 0.083 0.000 0.289 32 S C -2.404 172.317 174.600 0.202 0.000 1.149 32 S CA -1.363 56.902 58.200 0.109 0.000 0.850 32 S CB 2.165 65.438 63.200 0.120 0.000 1.151 32 S HN -0.639 7.700 8.310 0.063 0.009 0.491 33 L N 1.237 122.595 121.223 0.225 0.000 2.307 33 L HA 0.458 5.084 4.340 0.263 -0.128 0.282 33 L C -1.876 175.160 176.870 0.277 0.000 1.051 33 L CA -0.444 54.536 54.840 0.234 0.000 0.804 33 L CB 2.040 44.165 42.059 0.109 0.000 1.197 33 L HN 0.256 8.605 8.230 0.198 0.000 0.431 34 R N 2.908 123.561 120.500 0.256 0.000 2.808 34 R HA 0.558 5.131 4.340 0.388 0.000 0.272 34 R C -2.141 174.373 176.300 0.356 0.000 0.995 34 R CA -1.710 54.582 56.100 0.319 0.000 0.917 34 R CB 3.653 34.089 30.300 0.227 0.000 1.217 34 R HN 0.874 9.254 8.270 0.184 0.000 0.471 35 M N -1.041 118.780 119.600 0.369 0.000 2.690 35 M HA 0.859 5.631 4.480 0.213 -0.164 0.302 35 M C -2.144 174.062 176.300 -0.156 0.000 1.234 35 M CA -1.122 54.326 55.300 0.247 0.000 0.853 35 M CB 5.790 38.612 32.600 0.370 0.000 1.748 35 M HN 0.516 9.037 8.290 0.385 0.000 0.469 36 A N -2.074 120.528 122.820 -0.364 0.000 2.594 36 A HA 0.957 4.650 4.320 -1.395 -0.210 0.291 36 A C -2.494 174.870 177.584 -0.368 0.000 1.105 36 A CA -1.844 49.683 52.037 -0.850 0.000 0.694 36 A CB 4.143 22.269 19.000 -1.456 0.000 1.291 36 A HN 0.788 8.796 8.150 -0.087 0.091 0.410 37 I N -0.705 119.646 120.570 -0.364 0.000 2.530 37 I HA 0.568 4.937 4.170 0.052 -0.168 0.297 37 I C -0.938 175.041 176.117 -0.230 0.000 1.011 37 I CA -2.499 58.727 61.300 -0.124 0.000 1.107 37 I CB 4.767 42.723 38.000 -0.072 0.000 1.285 37 I HN -0.195 7.657 8.210 -0.540 0.034 0.436 38 M N 6.874 126.361 119.600 -0.189 0.000 2.094 38 M HA 0.345 4.877 4.480 -0.203 -0.173 0.348 38 M C -0.988 175.197 176.300 -0.193 0.000 1.267 38 M CA -1.241 53.943 55.300 -0.193 0.000 1.125 38 M CB -1.756 30.744 32.600 -0.166 0.000 1.527 38 M HN 0.592 8.674 8.290 -0.147 0.120 0.447 39 V N 5.064 124.843 119.914 -0.224 0.000 2.628 39 V HA 0.376 4.396 4.120 -0.166 0.000 0.306 39 V C -2.455 173.574 176.094 -0.108 0.000 1.045 39 V CA -3.175 58.997 62.300 -0.213 0.000 0.905 39 V CB 4.398 35.985 31.823 -0.393 0.000 0.997 39 V HN 0.624 8.673 8.190 -0.236 0.000 0.436 40 Q N 6.306 126.066 119.800 -0.066 0.000 2.271 40 Q HA -0.085 4.415 4.340 0.013 -0.152 0.273 40 Q C -0.474 175.532 176.000 0.011 0.000 1.051 40 Q CA 0.430 56.225 55.803 -0.014 0.000 0.901 40 Q CB -0.211 28.514 28.738 -0.021 0.000 1.174 40 Q HN 0.388 8.610 8.270 -0.079 0.000 0.385 41 S N 5.054 120.796 115.700 0.070 0.000 2.537 41 S HA 0.218 4.741 4.470 0.089 0.000 0.275 41 S C -0.463 174.180 174.600 0.073 0.000 1.272 41 S CA -3.082 55.180 58.200 0.104 0.000 1.050 41 S CB 0.524 63.851 63.200 0.212 0.000 0.961 41 S HN 0.089 8.460 8.310 0.102 0.000 0.496 42 P HA -0.005 4.433 4.420 0.030 0.000 0.226 42 P C -0.692 176.641 177.300 0.055 0.000 1.153 42 P CA 1.921 65.049 63.100 0.047 0.000 0.777 42 P CB 0.380 32.105 31.700 0.043 0.000 0.794 43 M N -5.895 113.760 119.600 0.092 0.000 2.449 43 M HA 0.042 4.565 4.480 0.071 0.000 0.262 43 M C -0.394 176.003 176.300 0.163 0.000 1.152 43 M CA 0.785 56.147 55.300 0.104 0.000 1.104 43 M CB 2.232 34.893 32.600 0.103 0.000 1.416 43 M HN -0.310 7.999 8.290 0.115 0.049 0.519 44 F N 0.153 120.110 119.950 0.011 0.000 2.561 44 F HA 0.302 4.834 4.527 0.009 0.000 0.321 44 F C -0.893 174.908 175.800 0.002 0.000 1.065 44 F CA -1.384 56.621 58.000 0.009 0.000 0.934 44 F CB 3.209 42.217 39.000 0.013 0.000 1.215 44 F HN -0.581 7.862 8.300 0.239 0.000 0.471 45 D N 5.140 124.899 120.400 -1.068 0.000 3.085 45 D HA 0.062 4.482 4.640 -0.365 0.000 0.243 45 D C -0.821 175.099 176.300 -0.633 0.000 1.232 45 D CA -0.595 52.984 54.000 -0.702 0.000 0.913 45 D CB -1.141 39.326 40.800 -0.556 0.000 1.108 45 D HN 0.307 7.583 8.370 -1.822 0.000 0.468 46 G N -1.179 107.441 108.800 -0.299 0.000 2.360 46 G HA2 -0.174 3.771 3.960 -0.026 0.000 0.276 46 G HA3 -0.174 3.840 3.960 0.089 0.000 0.276 46 G C -2.506 172.517 174.900 0.204 0.000 1.256 46 G CA -0.011 45.097 45.100 0.014 0.000 0.890 46 G HN -0.734 7.386 8.290 -0.162 0.074 0.486 47 K N 0.279 120.795 120.400 0.193 0.000 2.156 47 K HA 0.642 5.185 4.320 0.061 -0.186 0.271 47 K C -0.465 176.185 176.600 0.084 0.000 0.995 47 K CA -0.871 55.473 56.287 0.094 0.000 0.890 47 K CB 1.338 33.847 32.500 0.016 0.000 1.073 47 K HN -0.075 8.288 8.250 0.189 0.000 0.454 48 V N -1.019 118.900 119.914 0.008 0.000 2.823 48 V HA 0.560 4.621 4.120 -0.098 0.000 0.312 48 V C -3.100 172.928 176.094 -0.109 0.000 1.072 48 V CA -4.253 58.016 62.300 -0.052 0.000 0.937 48 V CB 2.086 33.904 31.823 -0.008 0.000 1.013 48 V HN 0.915 8.992 8.190 -0.009 0.107 0.430 49 P HA 0.396 4.755 4.420 -0.434 -0.200 0.286 49 P C -1.061 176.003 177.300 -0.393 0.000 1.269 49 P CA -1.009 61.805 63.100 -0.478 0.000 0.787 49 P CB 0.779 31.951 31.700 -0.881 0.000 0.920 50 H N 4.555 123.271 119.070 -0.590 0.000 2.787 50 H HA 0.196 4.571 4.556 -0.302 0.000 0.275 50 H C -0.369 174.525 175.328 -0.723 0.000 1.183 50 H CA -1.026 54.753 56.048 -0.449 0.000 1.290 50 H CB 0.889 30.525 29.762 -0.209 0.000 1.438 50 H HN 0.594 8.635 8.280 -0.304 0.056 0.487 51 W N 4.263 125.370 121.300 -0.321 0.000 2.170 51 W HA -0.053 4.432 4.660 -0.559 -0.161 0.336 51 W C -0.642 175.622 176.519 -0.425 0.000 1.283 51 W CA 0.285 57.371 57.345 -0.432 0.000 1.224 51 W CB 1.042 30.362 29.460 -0.233 0.000 1.132 51 W HN 0.439 8.485 8.180 -0.223 0.000 0.571 52 Y N -7.076 113.338 120.300 0.189 0.000 2.713 52 Y HA 0.403 4.903 4.550 -0.083 0.000 0.335 52 Y C -1.413 174.524 175.900 0.062 0.000 1.222 52 Y CA -2.680 55.441 58.100 0.035 0.000 1.061 52 Y CB 0.659 39.132 38.460 0.021 0.000 1.314 52 Y HN 0.851 9.001 8.280 -0.216 0.000 0.453 53 H N 0.062 119.359 119.070 0.378 0.000 2.983 53 H HA -0.171 4.561 4.556 0.293 0.000 0.361 53 H C 1.013 176.562 175.328 0.369 0.000 1.145 53 H CA 2.358 58.592 56.048 0.310 0.000 1.404 53 H CB 0.347 30.237 29.762 0.213 0.000 1.356 53 H HN 0.217 8.546 8.280 0.082 0.000 0.612 54 F N 3.260 123.436 119.950 0.377 0.000 2.126 54 F HA -0.402 4.318 4.527 0.322 0.000 0.299 54 F C 0.645 176.685 175.800 0.399 0.000 1.096 54 F CA 3.575 61.780 58.000 0.341 0.000 1.255 54 F CB 0.420 39.590 39.000 0.284 0.000 0.997 54 F HN -0.501 8.164 8.300 0.610 0.000 0.479 55 S N -3.136 112.593 115.700 0.048 0.000 2.428 55 S HA -0.240 4.339 4.470 -0.030 -0.128 0.230 55 S C 1.554 176.178 174.600 0.039 0.000 1.014 55 S CA 2.192 60.403 58.200 0.019 0.000 0.957 55 S CB -0.437 62.814 63.200 0.084 0.000 0.784 55 S HN -0.065 8.414 8.310 0.283 0.000 0.499 56 C N 1.975 121.299 119.300 0.040 0.000 2.432 56 C HA -0.110 4.291 4.460 -0.098 0.000 0.280 56 C C 1.735 176.420 174.990 -0.509 0.000 1.353 56 C CA 2.974 61.921 59.018 -0.117 0.000 1.766 56 C CB -2.025 25.743 27.740 0.047 0.000 1.924 56 C HN -0.725 7.489 8.230 0.179 0.123 0.509 57 F N 2.176 121.702 119.950 -0.708 0.000 2.091 57 F HA -0.467 3.301 4.527 -1.264 0.000 0.299 57 F C 1.128 176.390 175.800 -0.896 0.000 1.103 57 F CA 5.076 62.479 58.000 -0.995 0.000 1.228 57 F CB 0.066 38.449 39.000 -1.029 0.000 0.984 57 F HN -0.776 7.446 8.300 -0.131 0.000 0.477 58 W N -7.088 114.198 121.300 -0.023 0.000 2.800 58 W HA -0.133 4.551 4.660 0.040 0.000 0.249 58 W C 1.170 177.611 176.519 -0.129 0.000 1.294 58 W CA 1.015 58.333 57.345 -0.044 0.000 1.402 58 W CB -0.765 28.650 29.460 -0.076 0.000 1.126 58 W HN 0.237 8.069 8.180 -0.579 0.000 0.652 59 K N -0.646 119.701 120.400 -0.087 0.000 2.186 59 K HA -0.228 4.067 4.320 -0.042 0.000 0.202 59 K C 1.635 178.115 176.600 -0.199 0.000 1.052 59 K CA 2.457 58.676 56.287 -0.113 0.000 0.965 59 K CB -0.205 32.231 32.500 -0.106 0.000 0.746 59 K HN -0.790 7.175 8.250 -0.177 0.179 0.457 60 V N -2.971 116.707 119.914 -0.393 0.000 2.515 60 V HA -0.374 3.578 4.120 -0.281 0.000 0.250 60 V C 0.842 176.796 176.094 -0.233 0.000 1.058 60 V CA 2.244 64.296 62.300 -0.413 0.000 1.064 60 V CB -0.020 31.353 31.823 -0.749 0.000 0.675 60 V HN -0.202 7.570 8.190 -0.547 0.090 0.461 61 G N -3.305 105.364 108.800 -0.218 0.000 2.132 61 G HA2 -0.403 3.714 3.960 0.051 0.000 0.234 61 G HA3 -0.403 3.557 3.960 -0.001 0.000 0.234 61 G C -0.259 174.677 174.900 0.060 0.000 0.989 61 G CA 0.017 45.106 45.100 -0.018 0.000 0.676 61 G HN -0.499 7.498 8.290 -0.343 0.087 0.522 62 H N 0.513 119.421 119.070 -0.269 0.000 2.815 62 H HA 0.124 4.649 4.556 -0.052 0.000 0.350 62 H C -0.193 175.168 175.328 0.055 0.000 1.080 62 H CA -0.275 55.682 56.048 -0.152 0.000 1.433 62 H CB 1.027 30.596 29.762 -0.322 0.000 1.432 62 H HN -0.415 7.701 8.280 -0.273 0.000 0.592 63 S N 0.601 116.418 115.700 0.196 0.000 2.617 63 S HA 0.056 4.718 4.470 0.319 0.000 0.269 63 S C -1.429 173.325 174.600 0.257 0.000 1.292 63 S CA -0.411 57.933 58.200 0.239 0.000 1.010 63 S CB 1.372 64.668 63.200 0.161 0.000 0.944 63 S HN 0.036 8.412 8.310 0.110 0.000 0.536 64 I N 0.346 121.073 120.570 0.260 0.000 2.499 64 I HA 0.207 4.666 4.170 0.325 -0.093 0.288 64 I C -1.065 175.175 176.117 0.205 0.000 1.048 64 I CA -0.814 60.627 61.300 0.237 0.000 1.062 64 I CB 2.713 40.792 38.000 0.133 0.000 1.238 64 I HN 0.377 8.752 8.210 0.275 0.000 0.426 65 R N 3.694 124.336 120.500 0.238 0.000 2.453 65 R HA 0.256 4.684 4.340 0.146 0.000 0.233 65 R C 0.041 176.496 176.300 0.258 0.000 0.895 65 R CA -0.008 56.220 56.100 0.213 0.000 1.028 65 R CB 1.915 32.327 30.300 0.187 0.000 1.255 65 R HN 0.785 9.603 8.270 0.297 -0.371 0.571 66 H N -2.692 116.402 119.070 0.040 0.000 2.490 66 H HA 0.630 5.175 4.556 -0.018 0.000 0.230 66 H C -1.880 173.420 175.328 -0.047 0.000 1.417 66 H CA -3.289 52.757 56.048 -0.004 0.000 1.449 66 H CB 0.294 30.056 29.762 0.001 0.000 1.649 66 H HN -0.062 8.790 8.280 0.340 -0.368 0.519 67 P HA -0.219 4.128 4.420 -0.122 0.000 0.217 67 P C 0.544 177.563 177.300 -0.468 0.000 1.150 67 P CA 1.923 64.889 63.100 -0.224 0.000 0.832 67 P CB 0.194 31.758 31.700 -0.227 0.000 0.787 68 D N -5.320 114.756 120.400 -0.539 0.000 2.371 68 D HA -0.190 3.929 4.640 -0.867 0.000 0.221 68 D C 0.969 177.159 176.300 -0.184 0.000 0.986 68 D CA 1.828 55.515 54.000 -0.522 0.000 0.899 68 D CB -0.961 39.649 40.800 -0.316 0.000 0.902 68 D HN 0.244 8.392 8.370 -0.369 0.000 0.530 69 V N -1.582 118.229 119.914 -0.171 0.000 2.581 69 V HA -0.162 3.916 4.120 -0.071 0.000 0.240 69 V C 0.873 176.837 176.094 -0.218 0.000 1.054 69 V CA 2.469 64.679 62.300 -0.151 0.000 1.076 69 V CB 0.807 32.559 31.823 -0.119 0.000 0.748 69 V HN -0.433 7.452 8.190 -0.203 0.182 0.474 70 E N -1.419 118.604 120.200 -0.295 0.000 2.170 70 E HA -0.161 4.033 4.350 -0.259 0.000 0.191 70 E C -0.077 176.507 176.600 -0.027 0.000 0.981 70 E CA 2.023 58.297 56.400 -0.210 0.000 0.830 70 E CB 1.148 30.765 29.700 -0.139 0.000 0.775 70 E HN -0.331 7.822 8.360 -0.344 0.000 0.470 71 V N -0.088 119.821 119.914 -0.009 0.000 2.322 71 V HA -0.107 4.131 4.120 0.126 -0.043 0.258 71 V C -1.301 174.824 176.094 0.052 0.000 1.074 71 V CA -0.257 62.072 62.300 0.047 0.000 0.909 71 V CB -0.495 31.330 31.823 0.003 0.000 1.090 71 V HN -0.228 7.790 8.190 -0.108 0.107 0.486 72 D N 8.484 128.912 120.400 0.047 0.000 2.443 72 D HA -0.160 4.514 4.640 0.056 0.000 0.239 72 D C 0.771 177.129 176.300 0.096 0.000 1.136 72 D CA 1.904 55.937 54.000 0.055 0.000 0.879 72 D CB 1.598 42.408 40.800 0.016 0.000 1.195 72 D HN 0.291 8.585 8.370 0.037 0.098 0.443 73 G N 3.983 112.844 108.800 0.102 0.000 2.234 73 G HA2 -0.475 3.526 3.960 0.069 0.000 0.260 73 G HA3 -0.475 3.655 3.960 0.083 -0.121 0.260 73 G C 0.920 175.870 174.900 0.083 0.000 0.987 73 G CA 1.177 46.329 45.100 0.086 0.000 0.625 73 G HN 0.476 8.822 8.290 0.094 0.000 0.532 74 F N 1.760 121.693 119.950 -0.028 0.000 2.192 74 F HA -0.381 4.099 4.527 -0.077 0.000 0.301 74 F C 0.902 176.686 175.800 -0.026 0.000 1.079 74 F CA 3.264 61.239 58.000 -0.040 0.000 1.303 74 F CB 0.029 39.022 39.000 -0.012 0.000 1.024 74 F HN -0.804 7.565 8.300 0.282 0.100 0.494 75 S N -3.260 112.511 115.700 0.118 0.000 2.469 75 S HA -0.239 4.254 4.470 0.038 0.000 0.238 75 S C 0.696 175.274 174.600 -0.037 0.000 0.998 75 S CA 2.321 60.546 58.200 0.042 0.000 0.957 75 S CB -0.500 62.757 63.200 0.095 0.000 0.764 75 S HN 0.243 8.663 8.310 0.217 0.021 0.514 76 E N -2.114 118.050 120.200 -0.060 0.000 2.385 76 E HA 0.091 4.443 4.350 0.004 0.000 0.194 76 E C -0.616 175.938 176.600 -0.076 0.000 1.013 76 E CA -0.587 55.789 56.400 -0.041 0.000 0.866 76 E CB 0.545 30.234 29.700 -0.017 0.000 0.832 76 E HN -0.280 7.881 8.360 -0.055 0.166 0.500 77 L N -0.257 120.810 121.223 -0.260 0.000 2.461 77 L HA -0.227 3.906 4.340 -0.345 0.000 0.272 77 L C 0.225 177.050 176.870 -0.075 0.000 1.197 77 L CA 0.550 55.208 54.840 -0.304 0.000 0.836 77 L CB -0.007 41.733 42.059 -0.531 0.000 1.105 77 L HN -0.765 7.163 8.230 -0.314 0.114 0.477 78 R N 1.672 122.250 120.500 0.129 0.000 2.637 78 R HA 0.081 4.490 4.340 0.115 0.000 0.269 78 R C 0.660 177.008 176.300 0.081 0.000 1.089 78 R CA -1.666 54.513 56.100 0.132 0.000 1.177 78 R CB 0.627 31.034 30.300 0.178 0.000 1.091 78 R HN 0.289 8.774 8.270 0.358 0.000 0.540 79 W N 2.569 123.838 121.300 -0.051 0.000 2.342 79 W HA -0.122 4.485 4.660 -0.089 0.000 0.297 79 W C 1.048 177.541 176.519 -0.044 0.000 1.213 79 W CA 3.062 60.374 57.345 -0.056 0.000 1.251 79 W CB -0.299 29.145 29.460 -0.027 0.000 1.136 79 W HN 0.467 8.885 8.180 0.396 0.000 0.526 80 D N -2.093 117.898 120.400 -0.682 0.000 2.178 80 D HA -0.308 3.457 4.640 -1.459 0.000 0.201 80 D C 2.050 178.071 176.300 -0.465 0.000 0.980 80 D CA 3.688 57.129 54.000 -0.931 0.000 0.842 80 D CB -0.368 40.026 40.800 -0.676 0.000 0.948 80 D HN 0.136 8.433 8.370 -0.122 0.000 0.472 81 D N -0.723 119.511 120.400 -0.277 0.000 2.216 81 D HA -0.062 4.426 4.640 -0.253 0.000 0.208 81 D C 2.118 178.276 176.300 -0.237 0.000 0.960 81 D CA 3.108 56.971 54.000 -0.229 0.000 0.861 81 D CB 0.490 41.217 40.800 -0.121 0.000 0.985 81 D HN -0.333 7.748 8.370 -0.215 0.160 0.493 82 Q N 0.817 120.439 119.800 -0.297 0.000 2.061 82 Q HA -0.411 3.689 4.340 -0.400 0.000 0.204 82 Q C 2.725 178.747 176.000 0.036 0.000 0.984 82 Q CA 3.595 59.219 55.803 -0.297 0.000 0.846 82 Q CB 0.019 28.474 28.738 -0.471 0.000 0.902 82 Q HN 0.066 8.163 8.270 -0.289 0.000 0.421 83 Q N -2.977 116.752 119.800 -0.118 0.000 2.124 83 Q HA -0.358 3.987 4.340 0.009 0.000 0.202 83 Q C 2.065 178.016 176.000 -0.081 0.000 0.977 83 Q CA 3.130 58.870 55.803 -0.104 0.000 0.850 83 Q CB -0.657 27.904 28.738 -0.294 0.000 0.901 83 Q HN 0.382 8.494 8.270 -0.264 0.000 0.429 84 K N 0.308 120.632 120.400 -0.127 0.000 2.116 84 K HA -0.179 4.090 4.320 -0.085 0.000 0.203 84 K C 2.214 178.818 176.600 0.006 0.000 1.052 84 K CA 2.618 58.847 56.287 -0.097 0.000 0.952 84 K CB -0.326 32.068 32.500 -0.178 0.000 0.729 84 K HN -0.773 7.240 8.250 -0.187 0.125 0.446 85 V N 0.918 120.872 119.914 0.066 0.000 2.307 85 V HA -0.512 3.865 4.120 0.427 0.000 0.245 85 V C 1.910 178.125 176.094 0.202 0.000 1.045 85 V CA 4.766 67.225 62.300 0.265 0.000 1.024 85 V CB -0.133 31.902 31.823 0.353 0.000 0.651 85 V HN 0.456 8.540 8.190 0.002 0.107 0.449 86 K N -1.056 119.453 120.400 0.181 0.000 2.057 86 K HA -0.372 3.981 4.320 0.056 0.000 0.206 86 K C 2.079 178.689 176.600 0.016 0.000 1.050 86 K CA 3.709 60.048 56.287 0.087 0.000 0.935 86 K CB -0.387 32.180 32.500 0.112 0.000 0.715 86 K HN 0.029 8.432 8.250 0.254 0.000 0.439 87 K N -0.396 120.001 120.400 -0.005 0.000 2.057 87 K HA -0.268 4.028 4.320 -0.040 0.000 0.207 87 K C 2.337 178.862 176.600 -0.125 0.000 1.049 87 K CA 3.365 59.621 56.287 -0.051 0.000 0.931 87 K CB -0.237 32.232 32.500 -0.052 0.000 0.714 87 K HN 0.012 8.160 8.250 0.014 0.111 0.440 88 T N 1.052 115.497 114.554 -0.182 0.000 2.821 88 T HA -0.304 3.790 4.350 -0.426 0.000 0.267 88 T C 1.337 175.623 174.700 -0.690 0.000 1.046 88 T CA 5.032 66.845 62.100 -0.478 0.000 1.139 88 T CB -0.423 68.107 68.868 -0.563 0.000 0.871 88 T HN 0.083 8.160 8.240 -0.086 0.112 0.454 89 A N 1.207 123.798 122.820 -0.381 0.000 1.930 89 A HA -0.288 3.963 4.320 -0.115 0.000 0.217 89 A C 1.708 179.256 177.584 -0.060 0.000 1.175 89 A CA 2.851 54.818 52.037 -0.117 0.000 0.627 89 A CB -0.663 18.408 19.000 0.118 0.000 0.815 89 A HN -0.208 7.745 8.150 -0.184 0.087 0.443 90 E N -2.013 118.147 120.200 -0.067 0.000 2.150 90 E HA -0.293 4.051 4.350 -0.009 0.000 0.193 90 E C 1.960 178.521 176.600 -0.064 0.000 0.985 90 E CA 2.080 58.456 56.400 -0.040 0.000 0.814 90 E CB 0.142 29.826 29.700 -0.027 0.000 0.752 90 E HN -0.337 7.978 8.360 -0.074 0.000 0.466 91 A N -3.545 119.202 122.820 -0.122 0.000 2.206 91 A HA 0.029 4.299 4.320 -0.083 0.000 0.211 91 A C 0.500 178.008 177.584 -0.127 0.000 1.158 91 A CA -0.097 51.863 52.037 -0.127 0.000 0.761 91 A CB -0.087 18.813 19.000 -0.166 0.000 0.801 91 A HN -0.090 7.787 8.150 -0.160 0.177 0.473 92 G N -1.278 107.448 108.800 -0.124 0.000 2.147 92 G HA2 -0.261 3.719 3.960 0.033 0.000 0.244 92 G HA3 -0.261 3.691 3.960 -0.012 0.000 0.244 92 G C -0.340 174.523 174.900 -0.061 0.000 1.005 92 G CA 0.086 45.161 45.100 -0.042 0.000 0.713 92 G HN -0.688 7.346 8.290 -0.138 0.172 0.515 93 G N -2.120 106.471 108.800 -0.348 0.000 2.617 93 G HA2 -0.284 2.807 3.960 -1.449 0.000 0.686 93 G HA3 -0.284 3.710 3.960 0.056 0.000 0.686 93 G C -1.893 172.753 174.900 -0.423 0.000 1.214 93 G CA -0.618 44.192 45.100 -0.484 0.000 0.796 93 G HN -0.171 7.792 8.290 -0.544 0.000 0.654 94 V N -0.472 119.122 119.914 -0.533 0.000 2.588 94 V HA 0.316 4.352 4.120 -0.140 0.000 0.304 94 V C -1.053 175.013 176.094 -0.047 0.000 1.042 94 V CA -1.482 60.682 62.300 -0.227 0.000 0.877 94 V CB 3.016 34.717 31.823 -0.204 0.000 0.996 94 V HN 0.118 7.688 8.190 -1.033 0.000 0.425 95 T N 3.204 117.760 114.554 0.002 0.000 3.231 95 T HA 0.377 4.769 4.350 0.069 0.000 0.292 95 T C 0.250 174.964 174.700 0.023 0.000 1.001 95 T CA -1.882 60.241 62.100 0.038 0.000 0.920 95 T CB 0.368 69.257 68.868 0.035 0.000 1.140 95 T HN -0.015 8.215 8.240 -0.017 0.000 0.525 96 G N 1.541 110.355 108.800 0.024 0.000 2.653 96 G HA2 0.039 4.005 3.960 0.010 0.000 0.265 96 G HA3 0.039 4.012 3.960 0.022 0.000 0.265 96 G C 0.156 175.063 174.900 0.011 0.000 1.237 96 G CA -1.317 43.794 45.100 0.018 0.000 0.946 96 G HN -0.479 7.827 8.290 0.026 0.000 0.522 97 K N -0.095 120.304 120.400 -0.002 0.000 2.283 97 K HA -0.311 3.988 4.320 -0.035 0.000 0.202 97 K C 1.142 177.706 176.600 -0.060 0.000 1.048 97 K CA 1.154 57.424 56.287 -0.028 0.000 0.948 97 K CB 0.035 32.522 32.500 -0.023 0.000 0.742 97 K HN 0.327 8.578 8.250 0.002 0.000 0.458 98 G N -0.194 108.595 108.800 -0.018 0.000 2.528 98 G HA2 -0.254 3.744 3.960 0.062 0.000 0.262 98 G HA3 -0.254 3.678 3.960 -0.047 0.000 0.262 98 G C -0.885 174.002 174.900 -0.022 0.000 1.200 98 G CA -0.224 44.873 45.100 -0.006 0.000 0.951 98 G HN -0.479 7.779 8.290 0.011 0.039 0.566 99 Q N 0.683 120.465 119.800 -0.031 0.000 2.417 99 Q HA 0.003 4.353 4.340 0.018 0.000 0.241 99 Q C -0.093 175.892 176.000 -0.024 0.000 1.008 99 Q CA 0.142 55.945 55.803 -0.001 0.000 0.901 99 Q CB 0.597 29.364 28.738 0.048 0.000 1.259 99 Q HN 0.118 8.359 8.270 -0.047 0.000 0.489 100 D N -0.430 119.971 120.400 0.001 0.000 2.333 100 D HA -0.021 4.615 4.640 -0.006 0.000 0.208 100 D C -0.500 175.811 176.300 0.018 0.000 0.984 100 D CA 0.138 54.139 54.000 0.003 0.000 0.873 100 D CB 0.141 40.945 40.800 0.006 0.000 0.935 100 D HN 0.325 8.702 8.370 0.011 0.000 0.521 101 G N -1.075 107.744 108.800 0.032 0.000 2.616 101 G HA2 0.107 4.088 3.960 0.035 0.000 0.268 101 G HA3 0.107 4.096 3.960 0.047 0.000 0.268 101 G C -1.861 173.086 174.900 0.077 0.000 1.213 101 G CA -0.615 44.513 45.100 0.046 0.000 0.926 101 G HN -0.683 7.579 8.290 0.033 0.048 0.523 102 I N -2.712 117.902 120.570 0.073 0.000 5.008 102 I HA 0.235 4.670 4.170 0.143 -0.179 0.374 102 I C -1.813 174.336 176.117 0.053 0.000 1.184 102 I CA -0.844 60.508 61.300 0.087 0.000 1.455 102 I CB 2.392 40.432 38.000 0.066 0.000 1.902 102 I HN 0.582 9.218 8.210 0.050 -0.395 0.629 103 G N -2.128 106.691 108.800 0.032 0.000 2.870 103 G HA2 -0.088 3.963 3.960 0.000 0.000 0.216 103 G HA3 -0.088 3.870 3.960 -0.004 0.000 0.216 103 G C -0.731 174.167 174.900 -0.004 0.000 0.973 103 G CA -0.282 44.821 45.100 0.005 0.000 0.807 103 G HN -0.095 8.753 8.290 0.035 -0.537 0.573 104 S N 1.175 116.877 115.700 0.003 0.000 2.617 104 S HA 0.083 4.550 4.470 -0.005 0.000 0.269 104 S C -0.447 174.150 174.600 -0.005 0.000 1.292 104 S CA -0.416 57.783 58.200 -0.001 0.000 1.010 104 S CB 1.130 64.331 63.200 0.003 0.000 0.944 104 S HN -0.230 8.393 8.310 0.012 -0.306 0.536 105 K N 2.364 122.759 120.400 -0.008 0.000 2.448 105 K HA -0.255 4.058 4.320 -0.012 0.000 0.278 105 K C 0.392 176.988 176.600 -0.007 0.000 1.009 105 K CA 1.315 57.597 56.287 -0.009 0.000 0.995 105 K CB 0.404 32.897 32.500 -0.010 0.000 0.917 105 K HN 0.186 8.432 8.250 -0.008 0.000 0.481 106 A N 2.164 124.979 122.820 -0.008 0.000 2.783 106 A HA -0.237 4.078 4.320 -0.009 0.000 0.292 106 A C 0.320 177.902 177.584 -0.003 0.000 1.495 106 A CA 1.333 53.366 52.037 -0.007 0.000 0.787 106 A CB -1.809 17.187 19.000 -0.007 0.000 1.017 106 A HN 0.465 8.609 8.150 -0.011 0.000 0.516 107 E N -3.031 117.168 120.200 -0.000 0.000 2.502 107 E HA -0.243 4.109 4.350 0.004 0.000 0.194 107 E C -0.478 176.126 176.600 0.006 0.000 1.062 107 E CA 0.553 56.956 56.400 0.005 0.000 0.867 107 E CB 0.422 30.128 29.700 0.010 0.000 0.888 107 E HN 0.108 8.445 8.360 -0.002 0.022 0.510 108 K N 0.000 120.401 120.400 0.002 0.000 2.780 108 K HA 0.000 4.323 4.320 0.004 0.000 0.191 108 K CA 0.000 56.287 56.287 0.001 0.000 0.838 108 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 108 K HN 0.000 8.173 8.250 -0.002 0.076 0.543