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 1ab2_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSGNSLEKHS WYHGPVSRNA AEYLLSSGIN GSFLVRESES SPGQRSISLR DATA SEQUENCE YEGRVYHYRI NTASDGKLYV SSESRFNTLA ELVHHHSTVA DGLITTLHYP DATA SEQUENCE APKRGIHRD 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 1 G C 0.000 174.889 174.900 -0.018 0.000 0.946 1 G CA 0.000 45.103 45.100 0.006 0.000 0.502 2 S N 1.241 116.932 115.700 -0.014 0.000 2.465 2 S HA 0.026 4.469 4.470 -0.046 0.000 0.307 2 S C 0.014 174.594 174.600 -0.033 0.000 1.187 2 S CA 0.305 58.489 58.200 -0.028 0.000 1.141 2 S CB -0.529 62.662 63.200 -0.015 0.000 1.108 2 S HN 0.175 8.483 8.310 -0.003 0.000 0.525 3 G N 7.299 116.069 108.800 -0.051 0.000 3.465 3 G HA2 -0.235 3.699 3.960 -0.044 0.000 0.196 3 G HA3 -0.235 3.707 3.960 -0.030 0.000 0.196 3 G C -0.659 174.212 174.900 -0.048 0.000 1.170 3 G CA 0.303 45.377 45.100 -0.043 0.000 0.887 3 G HN 0.142 8.388 8.290 -0.074 0.000 0.444 4 N N 2.327 121.000 118.700 -0.044 0.000 2.545 4 N HA 0.108 4.826 4.740 -0.037 0.000 0.190 4 N C -0.287 175.188 175.510 -0.058 0.000 1.043 4 N CA -0.063 52.964 53.050 -0.039 0.000 0.879 4 N CB 2.252 40.727 38.487 -0.021 0.000 1.210 4 N HN -0.176 8.181 8.380 -0.037 0.000 0.437 5 S N -0.940 114.726 115.700 -0.057 0.000 3.639 5 S HA -0.298 4.193 4.470 -0.025 -0.036 0.692 5 S C -1.423 173.165 174.600 -0.020 0.000 2.071 5 S CA 1.170 59.331 58.200 -0.065 0.000 2.168 5 S CB -0.361 62.713 63.200 -0.210 0.000 0.330 5 S HN -0.209 8.056 8.310 -0.041 0.020 1.393 6 L N -0.914 120.332 121.223 0.039 0.000 2.319 6 L HA 0.235 4.593 4.340 0.029 0.000 0.267 6 L C 0.439 177.372 176.870 0.106 0.000 1.011 6 L CA -1.041 53.837 54.840 0.063 0.000 0.818 6 L CB 1.931 44.031 42.059 0.068 0.000 1.316 6 L HN -0.239 8.050 8.230 0.098 0.000 0.432 7 E N 1.766 122.003 120.200 0.061 0.000 2.222 7 E HA -0.084 4.466 4.350 0.072 -0.156 0.312 7 E C -0.224 176.401 176.600 0.042 0.000 1.263 7 E CA 0.054 56.486 56.400 0.054 0.000 1.356 7 E CB -1.599 28.110 29.700 0.015 0.000 1.180 7 E HN 0.228 8.609 8.360 0.036 0.000 0.494 8 K N 1.692 122.166 120.400 0.123 0.000 1.998 8 K HA -0.245 4.037 4.320 -0.064 0.000 0.224 8 K C -0.219 176.291 176.600 -0.150 0.000 1.006 8 K CA 1.580 57.821 56.287 -0.077 0.000 1.051 8 K CB 0.257 32.505 32.500 -0.421 0.000 0.803 8 K HN 0.044 8.465 8.250 0.370 0.051 0.450 9 H N -3.147 115.478 119.070 -0.740 0.000 2.408 9 H HA 0.099 4.275 4.556 -0.634 0.000 0.345 9 H C 1.297 176.214 175.328 -0.685 0.000 1.547 9 H CA -0.348 55.110 56.048 -0.983 0.000 1.447 9 H CB 1.103 29.608 29.762 -2.095 0.000 1.686 9 H HN -0.106 7.678 8.280 -0.826 0.000 0.625 10 S N -1.005 114.389 115.700 -0.510 0.000 2.650 10 S HA -0.008 4.374 4.470 -0.146 0.000 0.219 10 S C -0.932 173.645 174.600 -0.039 0.000 0.960 10 S CA 1.143 59.218 58.200 -0.209 0.000 0.925 10 S CB 0.049 63.173 63.200 -0.126 0.000 0.775 10 S HN 0.432 8.380 8.310 -0.605 0.000 0.525 11 W N -7.565 113.835 121.300 0.166 0.000 2.518 11 W HA 0.291 5.028 4.660 0.127 0.000 0.352 11 W C -2.509 174.213 176.519 0.338 0.000 0.952 11 W CA -2.598 54.860 57.345 0.188 0.000 1.624 11 W CB 0.353 29.895 29.460 0.138 0.000 1.135 11 W HN -0.449 7.114 8.180 -0.865 0.097 0.540 12 Y N 3.054 123.391 120.300 0.061 0.000 2.721 12 Y HA 0.283 5.000 4.550 0.277 0.000 0.328 12 Y C -1.751 174.204 175.900 0.092 0.000 1.003 12 Y CA -1.451 56.696 58.100 0.078 0.000 1.275 12 Y CB 0.051 38.360 38.460 -0.252 0.000 1.097 12 Y HN -0.654 7.459 8.280 -0.003 0.166 0.514 13 H N 4.681 123.714 119.070 -0.061 0.000 2.367 13 H HA 0.092 4.618 4.556 -0.050 0.000 0.304 13 H C -0.998 174.236 175.328 -0.156 0.000 1.023 13 H CA -0.501 55.502 56.048 -0.074 0.000 1.342 13 H CB 1.498 31.251 29.762 -0.015 0.000 1.486 13 H HN -0.104 8.217 8.280 0.068 0.000 0.596 14 G N -3.315 104.977 108.800 -0.846 0.000 2.325 14 G HA2 0.071 3.730 3.960 -0.501 0.000 0.295 14 G HA3 0.071 3.836 3.960 -0.324 0.000 0.295 14 G C -3.122 171.431 174.900 -0.578 0.000 1.274 14 G CA -0.465 44.299 45.100 -0.560 0.000 0.857 14 G HN -0.324 6.845 8.290 -1.869 0.000 0.499 15 P HA 0.131 4.446 4.420 -0.174 0.000 0.282 15 P C -1.673 175.575 177.300 -0.086 0.000 1.262 15 P CA -0.357 62.643 63.100 -0.167 0.000 0.773 15 P CB 0.490 32.130 31.700 -0.101 0.000 0.879 16 V N 2.928 122.827 119.914 -0.025 0.000 2.577 16 V HA 0.102 4.255 4.120 0.056 0.000 0.294 16 V C -1.177 174.958 176.094 0.068 0.000 1.052 16 V CA -1.439 60.903 62.300 0.070 0.000 0.891 16 V CB 2.622 34.576 31.823 0.219 0.000 1.017 16 V HN -0.029 8.142 8.190 -0.032 0.000 0.436 17 S N 6.616 122.342 115.700 0.043 0.000 2.560 17 S HA -0.048 4.437 4.470 0.025 0.000 0.284 17 S C 1.349 175.991 174.600 0.071 0.000 1.327 17 S CA 0.502 58.721 58.200 0.032 0.000 1.055 17 S CB 0.823 64.021 63.200 -0.003 0.000 0.868 17 S HN 0.164 8.491 8.310 0.029 0.000 0.506 18 R N 6.912 127.452 120.500 0.067 0.000 2.083 18 R HA -0.475 4.032 4.340 0.278 0.000 0.237 18 R C 1.424 177.811 176.300 0.145 0.000 1.137 18 R CA 4.196 60.388 56.100 0.154 0.000 0.951 18 R CB -0.565 29.652 30.300 -0.137 0.000 0.851 18 R HN 0.648 8.931 8.270 0.021 0.000 0.434 19 N N 0.537 119.255 118.700 0.030 0.000 2.036 19 N HA -0.388 4.649 4.740 0.062 -0.261 0.199 19 N C 2.279 177.855 175.510 0.110 0.000 1.036 19 N CA 2.667 55.744 53.050 0.045 0.000 0.870 19 N CB -1.345 37.125 38.487 -0.029 0.000 1.055 19 N HN 0.089 8.453 8.380 -0.028 0.000 0.436 20 A N -1.420 121.430 122.820 0.049 0.000 2.019 20 A HA -0.182 4.164 4.320 0.043 0.000 0.219 20 A C 1.989 179.668 177.584 0.158 0.000 1.164 20 A CA 2.540 54.619 52.037 0.071 0.000 0.644 20 A CB -1.218 17.791 19.000 0.015 0.000 0.805 20 A HN 0.271 8.428 8.150 0.013 0.000 0.449 21 A N -0.314 122.598 122.820 0.155 0.000 1.825 21 A HA -0.293 4.102 4.320 0.126 0.000 0.214 21 A C 2.274 179.948 177.584 0.149 0.000 1.206 21 A CA 2.837 54.966 52.037 0.154 0.000 0.609 21 A CB -0.521 18.589 19.000 0.184 0.000 0.851 21 A HN 0.049 8.129 8.150 0.146 0.158 0.445 22 E N -1.999 118.313 120.200 0.187 0.000 2.153 22 E HA -0.355 4.040 4.350 0.074 0.000 0.194 22 E C 1.970 178.646 176.600 0.127 0.000 0.988 22 E CA 2.308 58.790 56.400 0.137 0.000 0.811 22 E CB -0.184 29.625 29.700 0.182 0.000 0.746 22 E HN 0.269 8.684 8.360 0.259 0.101 0.466 23 Y N -0.420 119.904 120.300 0.039 0.000 2.134 23 Y HA -0.327 4.232 4.550 0.014 0.000 0.283 23 Y C 1.206 177.114 175.900 0.013 0.000 1.108 23 Y CA 2.789 60.901 58.100 0.020 0.000 1.096 23 Y CB 0.580 39.050 38.460 0.018 0.000 1.005 23 Y HN -0.017 8.316 8.280 0.304 0.129 0.487 24 L N -2.398 119.075 121.223 0.417 0.000 1.932 24 L HA -0.256 4.256 4.340 0.286 0.000 0.217 24 L C 0.513 177.435 176.870 0.086 0.000 1.077 24 L CA 1.755 56.743 54.840 0.248 0.000 0.765 24 L CB 0.523 42.697 42.059 0.192 0.000 0.888 24 L HN -0.069 8.281 8.230 0.439 0.144 0.433 25 L N -2.328 118.940 121.223 0.076 0.000 2.698 25 L HA -0.182 4.169 4.340 0.019 0.000 0.272 25 L C 0.716 177.593 176.870 0.013 0.000 1.154 25 L CA 0.893 55.753 54.840 0.033 0.000 0.964 25 L CB 0.382 42.460 42.059 0.032 0.000 1.272 25 L HN -0.505 7.785 8.230 0.101 0.000 0.483 26 S N 6.674 122.370 115.700 -0.007 0.000 2.515 26 S HA -0.203 4.241 4.470 -0.043 0.000 0.231 26 S C -0.810 173.788 174.600 -0.004 0.000 0.987 26 S CA 1.173 59.359 58.200 -0.024 0.000 0.936 26 S CB -0.076 63.104 63.200 -0.033 0.000 0.766 26 S HN 0.165 8.471 8.310 -0.008 0.000 0.528 27 S N -2.459 113.248 115.700 0.011 0.000 3.098 27 S HA -0.245 4.243 4.470 0.031 0.000 0.854 27 S C -1.013 173.612 174.600 0.042 0.000 1.004 27 S CA 1.618 59.836 58.200 0.030 0.000 1.292 27 S CB 0.090 63.312 63.200 0.037 0.000 0.932 27 S HN -0.195 8.069 8.310 0.010 0.052 0.283 28 G N 2.942 111.778 108.800 0.060 0.000 3.876 28 G HA2 0.200 4.205 3.960 0.076 0.000 0.249 28 G HA3 0.200 4.191 3.960 0.052 0.000 0.249 28 G C -1.856 173.102 174.900 0.096 0.000 3.894 28 G CA 0.323 45.464 45.100 0.069 0.000 0.527 28 G HN 0.264 8.593 8.290 0.064 0.000 0.244 29 I N -5.094 115.555 120.570 0.131 0.000 3.464 29 I HA 0.323 4.597 4.170 0.173 0.000 0.317 29 I C -1.588 174.655 176.117 0.210 0.000 1.229 29 I CA -1.803 59.615 61.300 0.196 0.000 0.926 29 I CB 1.697 39.855 38.000 0.263 0.000 1.341 29 I HN -1.049 7.240 8.210 0.132 0.000 0.479 30 N N 1.746 120.616 118.700 0.283 0.000 2.494 30 N HA -0.112 4.700 4.740 0.121 0.000 0.182 30 N C -0.928 174.739 175.510 0.262 0.000 1.076 30 N CA 0.612 53.785 53.050 0.206 0.000 0.908 30 N CB 0.780 39.346 38.487 0.132 0.000 0.967 30 N HN 0.574 9.177 8.380 0.372 0.000 0.449 31 G N -2.972 106.073 108.800 0.409 0.000 2.897 31 G HA2 -0.130 4.023 3.960 0.059 0.000 0.392 31 G HA3 -0.130 3.993 3.960 0.272 0.000 0.392 31 G C -2.091 173.141 174.900 0.553 0.000 1.263 31 G CA -0.272 45.023 45.100 0.325 0.000 1.185 31 G HN -0.616 7.913 8.290 0.477 0.047 0.573 32 S N 2.815 118.684 115.700 0.282 0.000 2.614 32 S HA 0.515 5.248 4.470 0.313 -0.076 0.288 32 S C -1.811 173.002 174.600 0.354 0.000 1.137 32 S CA -1.541 56.792 58.200 0.221 0.000 0.992 32 S CB 2.559 65.609 63.200 -0.249 0.000 1.026 32 S HN -0.352 8.015 8.310 0.095 0.000 0.486 33 F N 1.950 121.856 119.950 -0.074 0.000 2.497 33 F HA 0.254 4.762 4.527 -0.031 0.000 0.331 33 F C -1.091 174.726 175.800 0.029 0.000 1.060 33 F CA -2.660 55.317 58.000 -0.037 0.000 0.989 33 F CB 2.522 41.477 39.000 -0.075 0.000 1.245 33 F HN 0.240 8.990 8.300 0.750 0.000 0.486 34 L N -6.129 115.248 121.223 0.257 0.000 2.513 34 L HA 0.496 5.070 4.340 0.390 0.000 0.261 34 L C -1.886 175.155 176.870 0.284 0.000 0.945 34 L CA -1.138 53.883 54.840 0.302 0.000 0.848 34 L CB 2.775 44.976 42.059 0.236 0.000 1.334 34 L HN 0.946 9.193 8.230 0.207 0.108 0.407 35 V N 3.862 123.982 119.914 0.344 0.000 2.732 35 V HA 0.013 4.231 4.120 0.163 0.000 0.297 35 V C -0.456 175.735 176.094 0.162 0.000 1.060 35 V CA -0.058 62.384 62.300 0.237 0.000 1.038 35 V CB 0.444 32.456 31.823 0.316 0.000 1.003 35 V HN -0.197 8.296 8.190 0.504 0.000 0.481 36 R N 2.904 123.468 120.500 0.107 0.000 2.923 36 R HA 0.542 4.876 4.340 -0.010 0.000 0.252 36 R C -0.375 175.929 176.300 0.007 0.000 1.130 36 R CA -2.534 53.592 56.100 0.043 0.000 1.043 36 R CB 2.414 32.766 30.300 0.085 0.000 1.205 36 R HN 0.604 8.831 8.270 0.117 0.113 0.495 37 E N -0.496 119.687 120.200 -0.028 0.000 2.493 37 E HA 0.156 4.556 4.350 -0.002 -0.050 0.243 37 E C -0.573 176.021 176.600 -0.010 0.000 0.875 37 E CA -1.413 54.971 56.400 -0.027 0.000 0.872 37 E CB 3.057 32.712 29.700 -0.074 0.000 1.476 37 E HN 0.095 8.434 8.360 -0.035 0.000 0.394 38 S N -0.306 115.387 115.700 -0.012 0.000 2.642 38 S HA -0.191 4.376 4.470 -0.002 -0.098 0.308 38 S C 0.132 174.725 174.600 -0.012 0.000 1.255 38 S CA 1.513 59.708 58.200 -0.009 0.000 1.057 38 S CB 0.338 63.532 63.200 -0.011 0.000 0.785 38 S HN 0.293 8.594 8.310 -0.015 0.000 0.500 39 E N 6.202 126.395 120.200 -0.010 0.000 2.564 39 E HA 0.120 4.461 4.350 -0.016 0.000 0.203 39 E C -0.212 176.376 176.600 -0.020 0.000 0.867 39 E CA 0.845 57.235 56.400 -0.015 0.000 1.250 39 E CB 0.883 30.575 29.700 -0.014 0.000 1.215 39 E HN 0.397 8.752 8.360 -0.008 0.000 0.566 40 S N -1.748 113.941 115.700 -0.019 0.000 2.847 40 S HA 0.077 4.534 4.470 -0.021 0.000 0.254 40 S C -0.519 174.072 174.600 -0.015 0.000 1.039 40 S CA 0.468 58.656 58.200 -0.020 0.000 1.113 40 S CB 0.532 63.717 63.200 -0.026 0.000 1.092 40 S HN -0.152 8.149 8.310 -0.016 0.000 0.620 41 S N 1.676 117.369 115.700 -0.011 0.000 2.542 41 S HA 0.397 4.862 4.470 -0.008 0.000 0.293 41 S C -2.204 172.393 174.600 -0.005 0.000 1.089 41 S CA -2.786 55.409 58.200 -0.007 0.000 0.961 41 S CB 1.286 64.483 63.200 -0.004 0.000 1.062 41 S HN -0.457 7.846 8.310 -0.011 0.000 0.483 42 P HA -0.017 4.400 4.420 -0.004 0.000 0.232 42 P C -1.116 176.185 177.300 0.001 0.000 1.738 42 P CA -0.299 62.800 63.100 -0.002 0.000 0.948 42 P CB -1.959 29.740 31.700 -0.002 0.000 1.943 43 G N 0.628 109.429 108.800 0.001 0.000 2.459 43 G HA2 -0.255 3.708 3.960 0.005 0.000 0.273 43 G HA3 -0.255 3.710 3.960 0.009 0.000 0.273 43 G C -1.937 172.969 174.900 0.011 0.000 1.070 43 G CA -0.225 44.879 45.100 0.006 0.000 1.287 43 G HN 0.016 8.226 8.290 -0.001 0.079 0.642 44 Q N 0.003 119.809 119.800 0.010 0.000 2.421 44 Q HA 0.203 4.554 4.340 0.018 0.000 0.280 44 Q C -2.135 173.878 176.000 0.022 0.000 1.085 44 Q CA -1.223 54.589 55.803 0.015 0.000 0.807 44 Q CB 3.966 32.708 28.738 0.008 0.000 1.405 44 Q HN 0.027 8.300 8.270 0.005 0.000 0.419 45 R N 0.997 121.517 120.500 0.034 0.000 2.561 45 R HA 0.361 4.828 4.340 0.043 -0.101 0.297 45 R C -0.762 175.572 176.300 0.056 0.000 0.969 45 R CA -0.587 55.543 56.100 0.050 0.000 0.879 45 R CB 2.578 32.922 30.300 0.074 0.000 1.178 45 R HN 0.316 8.605 8.270 0.032 0.000 0.445 46 S N 1.219 116.959 115.700 0.068 0.000 2.745 46 S HA 0.253 4.884 4.470 0.081 -0.113 0.306 46 S C -2.212 172.453 174.600 0.109 0.000 1.137 46 S CA -1.350 56.901 58.200 0.086 0.000 0.900 46 S CB 2.963 66.215 63.200 0.087 0.000 1.176 46 S HN 0.040 8.273 8.310 0.066 0.116 0.520 47 I N 0.940 121.592 120.570 0.136 0.000 2.466 47 I HA 0.205 4.445 4.170 0.116 0.000 0.289 47 I C -1.907 174.306 176.117 0.160 0.000 1.026 47 I CA -2.081 59.299 61.300 0.134 0.000 1.078 47 I CB 2.597 40.664 38.000 0.111 0.000 1.249 47 I HN -0.505 7.692 8.210 0.156 0.107 0.429 48 S N 7.629 123.411 115.700 0.137 0.000 2.454 48 S HA 0.637 5.299 4.470 0.089 -0.139 0.306 48 S C -1.181 173.432 174.600 0.021 0.000 1.100 48 S CA -1.893 56.363 58.200 0.095 0.000 1.087 48 S CB 1.883 65.158 63.200 0.123 0.000 1.019 48 S HN 0.757 9.152 8.310 0.142 0.000 0.480 49 L N 1.061 122.237 121.223 -0.078 0.000 2.365 49 L HA 0.415 4.528 4.340 -0.378 0.000 0.273 49 L C -1.266 175.483 176.870 -0.201 0.000 1.000 49 L CA -0.974 53.683 54.840 -0.304 0.000 0.819 49 L CB 2.045 43.802 42.059 -0.502 0.000 1.284 49 L HN 0.456 8.650 8.230 -0.060 0.000 0.418 50 R N 2.374 122.712 120.500 -0.270 0.000 2.360 50 R HA 0.491 4.962 4.340 -0.019 -0.143 0.318 50 R C -1.506 174.731 176.300 -0.106 0.000 0.950 50 R CA -1.523 54.519 56.100 -0.097 0.000 0.837 50 R CB 3.099 33.374 30.300 -0.042 0.000 1.165 50 R HN -0.136 7.886 8.270 -0.414 0.000 0.458 51 Y N 7.385 127.662 120.300 -0.038 0.000 2.616 51 Y HA -0.087 4.452 4.550 -0.018 0.000 0.389 51 Y C 0.587 176.506 175.900 0.032 0.000 1.342 51 Y CA -0.306 57.796 58.100 0.003 0.000 1.625 51 Y CB 2.409 40.906 38.460 0.060 0.000 1.685 51 Y HN 1.058 9.359 8.280 0.245 0.126 0.650 52 E N -1.332 119.091 120.200 0.371 0.000 2.405 52 E HA -0.103 4.485 4.350 0.165 -0.140 0.194 52 E C 0.112 176.787 176.600 0.124 0.000 1.149 52 E CA 1.420 57.941 56.400 0.201 0.000 0.933 52 E CB -0.134 29.677 29.700 0.184 0.000 1.028 52 E HN 0.247 8.987 8.360 0.633 0.000 0.487 53 G N -3.570 105.304 108.800 0.122 0.000 3.246 53 G HA2 -0.114 4.153 3.960 0.043 0.000 0.218 53 G HA3 -0.114 3.868 3.960 0.036 0.000 0.218 53 G C -1.240 173.682 174.900 0.037 0.000 0.978 53 G CA -0.410 44.724 45.100 0.056 0.000 0.825 53 G HN -0.306 7.943 8.290 0.173 0.145 0.546 54 R N -0.516 120.029 120.500 0.076 0.000 2.532 54 R HA 0.262 4.568 4.340 -0.058 0.000 0.272 54 R C -1.739 174.585 176.300 0.041 0.000 1.032 54 R CA -0.554 55.551 56.100 0.008 0.000 1.089 54 R CB 1.732 32.009 30.300 -0.037 0.000 1.098 54 R HN -0.370 7.996 8.270 0.159 0.000 0.526 55 V N 1.977 121.827 119.914 -0.107 0.000 2.488 55 V HA 0.782 5.096 4.120 -0.032 -0.213 0.293 55 V C -0.432 175.438 176.094 -0.373 0.000 1.027 55 V CA -2.547 59.666 62.300 -0.145 0.000 0.862 55 V CB 0.669 32.419 31.823 -0.122 0.000 1.008 55 V HN 0.107 8.172 8.190 -0.209 0.000 0.428 56 Y N 7.441 127.575 120.300 -0.277 0.000 2.403 56 Y HA 0.160 4.595 4.550 -0.191 0.000 0.323 56 Y C -0.736 174.908 175.900 -0.427 0.000 1.226 56 Y CA -0.762 57.194 58.100 -0.241 0.000 1.235 56 Y CB 3.670 42.126 38.460 -0.007 0.000 1.248 56 Y HN 0.619 8.987 8.280 0.148 0.000 0.489 57 H N 1.244 120.447 119.070 0.222 0.000 2.800 57 H HA 0.363 5.122 4.556 0.153 -0.112 0.322 57 H C -1.130 174.264 175.328 0.110 0.000 0.979 57 H CA -0.504 55.624 56.048 0.135 0.000 1.277 57 H CB 0.990 30.779 29.762 0.044 0.000 1.484 57 H HN 0.291 8.699 8.280 0.214 0.000 0.512 58 Y N 6.455 126.837 120.300 0.137 0.000 2.749 58 Y HA 0.063 4.665 4.550 0.087 0.000 0.343 58 Y C -1.944 173.991 175.900 0.059 0.000 1.015 58 Y CA -1.200 56.948 58.100 0.079 0.000 1.270 58 Y CB 1.434 39.911 38.460 0.028 0.000 1.097 58 Y HN 0.914 9.285 8.280 0.325 0.104 0.571 59 R N 0.623 121.195 120.500 0.120 0.000 2.829 59 R HA -0.261 4.136 4.340 0.095 0.000 0.267 59 R C 0.408 176.771 176.300 0.105 0.000 0.985 59 R CA 0.444 56.595 56.100 0.086 0.000 1.128 59 R CB -0.103 30.209 30.300 0.020 0.000 1.010 59 R HN 0.011 8.304 8.270 0.040 0.000 0.449 60 I N -2.512 118.100 120.570 0.070 0.000 2.202 60 I HA -0.298 3.936 4.170 0.108 0.000 0.242 60 I C 0.240 176.363 176.117 0.010 0.000 1.091 60 I CA 1.117 62.459 61.300 0.069 0.000 1.368 60 I CB -0.187 37.850 38.000 0.062 0.000 1.058 60 I HN -0.379 7.865 8.210 0.056 0.000 0.410 61 N N -2.562 116.099 118.700 -0.066 0.000 4.111 61 N HA -0.257 4.365 4.740 -0.195 0.000 0.311 61 N C -1.995 173.336 175.510 -0.298 0.000 2.201 61 N CA 0.883 53.788 53.050 -0.242 0.000 2.853 61 N CB 0.558 38.807 38.487 -0.396 0.000 0.348 61 N HN 0.038 8.396 8.380 -0.036 0.000 0.660 62 T N 3.578 117.988 114.554 -0.239 0.000 2.945 62 T HA 0.513 4.980 4.350 -0.028 -0.133 0.286 62 T C -1.334 173.394 174.700 0.047 0.000 1.025 62 T CA -1.119 60.936 62.100 -0.075 0.000 1.039 62 T CB 2.052 70.922 68.868 0.004 0.000 1.068 62 T HN -0.122 8.002 8.240 -0.193 0.000 0.497 63 A N 1.334 124.321 122.820 0.278 0.000 2.301 63 A HA 0.213 4.992 4.320 0.766 0.000 0.287 63 A C -0.480 177.225 177.584 0.201 0.000 1.274 63 A CA -1.035 51.255 52.037 0.422 0.000 0.865 63 A CB 1.141 20.320 19.000 0.300 0.000 1.324 63 A HN 0.499 8.772 8.150 0.205 0.000 0.508 64 S N -2.566 113.212 115.700 0.130 0.000 2.677 64 S HA 0.056 4.576 4.470 0.084 0.000 0.246 64 S C -0.953 173.677 174.600 0.051 0.000 1.005 64 S CA 0.832 59.078 58.200 0.076 0.000 1.062 64 S CB -0.682 62.545 63.200 0.046 0.000 0.778 64 S HN -0.104 8.265 8.310 0.098 0.000 0.461 65 D N -0.643 119.793 120.400 0.060 0.000 2.315 65 D HA 0.001 4.661 4.640 0.033 0.000 0.272 65 D C -0.191 176.137 176.300 0.047 0.000 1.238 65 D CA 1.190 55.215 54.000 0.042 0.000 1.160 65 D CB 0.741 41.559 40.800 0.031 0.000 1.780 65 D HN -0.451 7.865 8.370 0.083 0.104 0.484 66 G N -1.337 107.500 108.800 0.062 0.000 3.953 66 G HA2 -0.139 3.855 3.960 0.056 0.000 0.175 66 G HA3 -0.139 3.851 3.960 0.049 0.000 0.175 66 G C -0.599 174.347 174.900 0.077 0.000 0.875 66 G CA 0.068 45.204 45.100 0.060 0.000 0.908 66 G HN -0.092 8.244 8.290 0.077 0.000 0.367 67 K N 2.300 122.749 120.400 0.082 0.000 2.580 67 K HA -0.270 4.175 4.320 0.097 -0.067 0.278 67 K C -0.885 175.798 176.600 0.139 0.000 0.960 67 K CA 1.135 57.482 56.287 0.100 0.000 0.988 67 K CB 0.229 32.770 32.500 0.069 0.000 0.887 67 K HN -0.567 7.882 8.250 0.067 -0.159 0.509 68 L N 0.990 122.312 121.223 0.165 0.000 2.272 68 L HA 0.348 4.863 4.340 0.097 -0.117 0.284 68 L C -0.693 176.336 176.870 0.264 0.000 1.045 68 L CA -1.354 53.587 54.840 0.169 0.000 0.842 68 L CB -0.145 42.008 42.059 0.158 0.000 1.224 68 L HN 0.585 8.765 8.230 0.187 0.162 0.430 69 Y N 2.491 122.869 120.300 0.130 0.000 2.328 69 Y HA 0.238 5.008 4.550 0.131 -0.141 0.337 69 Y C -1.740 174.274 175.900 0.190 0.000 0.966 69 Y CA -1.990 56.179 58.100 0.114 0.000 1.136 69 Y CB 1.089 39.552 38.460 0.004 0.000 1.170 69 Y HN -0.204 8.100 8.280 0.041 0.000 0.470 70 V N 4.491 124.617 119.914 0.354 0.000 2.346 70 V HA -0.192 4.091 4.120 0.096 -0.106 0.244 70 V C 0.362 176.679 176.094 0.370 0.000 1.037 70 V CA 1.873 64.344 62.300 0.284 0.000 1.029 70 V CB 0.719 32.773 31.823 0.384 0.000 0.663 70 V HN 0.376 8.890 8.190 0.539 0.000 0.454 71 S N -3.117 112.884 115.700 0.501 0.000 2.357 71 S HA -0.104 4.590 4.470 0.373 0.000 0.209 71 S C 0.247 175.114 174.600 0.446 0.000 1.023 71 S CA 1.654 60.105 58.200 0.417 0.000 0.933 71 S CB 0.916 64.290 63.200 0.290 0.000 0.897 71 S HN -0.089 8.530 8.310 0.516 0.000 0.529 72 S N -3.686 112.145 115.700 0.217 0.000 3.498 72 S HA -0.089 3.707 4.470 -1.124 0.000 0.092 72 S C -1.412 173.039 174.600 -0.248 0.000 0.723 72 S CA 1.431 59.408 58.200 -0.371 0.000 1.369 72 S CB 0.200 63.189 63.200 -0.351 0.000 0.733 72 S HN 0.324 8.771 8.310 0.227 0.000 0.643 73 E N 0.115 120.259 120.200 -0.094 0.000 2.474 73 E HA 0.014 4.273 4.350 -0.151 0.000 0.195 73 E C -0.135 176.353 176.600 -0.187 0.000 1.039 73 E CA 0.722 57.053 56.400 -0.115 0.000 0.881 73 E CB 0.202 29.874 29.700 -0.046 0.000 0.970 73 E HN -0.360 8.004 8.360 0.006 0.000 0.486 74 S N -0.417 115.159 115.700 -0.207 0.000 2.128 74 S HA 0.153 4.236 4.470 -0.646 0.000 0.157 74 S C -1.450 172.597 174.600 -0.921 0.000 1.650 74 S CA -0.722 57.152 58.200 -0.543 0.000 1.269 74 S CB 0.050 63.074 63.200 -0.293 0.000 1.227 74 S HN -0.067 8.152 8.310 -0.068 0.050 0.405 75 R N 1.048 121.124 120.500 -0.707 0.000 2.490 75 R HA -0.025 4.179 4.340 -0.227 0.000 0.278 75 R C -1.144 174.660 176.300 -0.827 0.000 1.069 75 R CA -0.177 55.621 56.100 -0.503 0.000 1.080 75 R CB 0.814 31.006 30.300 -0.181 0.000 1.030 75 R HN -0.155 7.807 8.270 -0.513 0.000 0.491 76 F N 0.911 120.889 119.950 0.047 0.000 2.922 76 F HA 0.319 4.844 4.527 -0.002 0.000 0.345 76 F C 0.017 175.834 175.800 0.029 0.000 1.209 76 F CA -1.986 56.023 58.000 0.014 0.000 1.018 76 F CB 3.035 42.031 39.000 -0.006 0.000 1.472 76 F HN -0.050 8.225 8.300 0.092 0.080 0.521 77 N N -1.815 117.033 118.700 0.247 0.000 2.428 77 N HA 0.137 4.952 4.740 0.125 0.000 0.249 77 N C -0.660 174.909 175.510 0.097 0.000 1.092 77 N CA 0.657 53.788 53.050 0.134 0.000 0.833 77 N CB 2.853 41.395 38.487 0.092 0.000 1.575 77 N HN 0.340 8.891 8.380 0.284 0.000 0.476 78 T N 1.328 115.927 114.554 0.075 0.000 2.859 78 T HA 0.179 4.538 4.350 0.015 0.000 0.281 78 T C 0.530 175.203 174.700 -0.044 0.000 1.005 78 T CA -1.989 60.115 62.100 0.007 0.000 1.025 78 T CB 1.587 70.439 68.868 -0.027 0.000 0.977 78 T HN -0.493 7.806 8.240 0.099 0.000 0.458 79 L N 7.692 128.887 121.223 -0.047 0.000 1.997 79 L HA -0.339 3.936 4.340 -0.108 0.000 0.216 79 L C 0.988 177.710 176.870 -0.246 0.000 1.074 79 L CA 3.280 58.055 54.840 -0.109 0.000 0.763 79 L CB -0.371 41.692 42.059 0.007 0.000 0.890 79 L HN 0.680 8.900 8.230 -0.016 0.000 0.434 80 A N -1.125 121.623 122.820 -0.120 0.000 1.863 80 A HA -0.468 3.925 4.320 0.120 0.000 0.218 80 A C 1.824 179.267 177.584 -0.235 0.000 1.233 80 A CA 3.462 55.432 52.037 -0.111 0.000 0.655 80 A CB -1.293 17.565 19.000 -0.237 0.000 0.839 80 A HN 0.193 8.293 8.150 -0.084 0.000 0.454 81 E N -1.470 118.608 120.200 -0.203 0.000 2.253 81 E HA -0.323 4.014 4.350 -0.023 0.000 0.202 81 E C 2.562 178.623 176.600 -0.898 0.000 1.014 81 E CA 3.747 60.005 56.400 -0.237 0.000 0.823 81 E CB -0.579 29.120 29.700 -0.003 0.000 0.736 81 E HN 0.485 8.765 8.360 -0.133 0.000 0.478 82 L N -0.757 119.923 121.223 -0.905 0.000 2.023 82 L HA -0.294 2.565 4.340 -2.467 0.000 0.205 82 L C 1.601 178.010 176.870 -0.768 0.000 1.073 82 L CA 3.733 57.870 54.840 -1.171 0.000 0.745 82 L CB 0.082 41.863 42.059 -0.464 0.000 0.900 82 L HN 0.149 7.875 8.230 -0.528 0.187 0.435 83 V N -2.004 117.610 119.914 -0.500 0.000 2.358 83 V HA -0.488 3.470 4.120 -0.270 0.000 0.246 83 V C 1.333 177.329 176.094 -0.163 0.000 1.047 83 V CA 3.709 65.792 62.300 -0.362 0.000 1.035 83 V CB -0.504 30.955 31.823 -0.606 0.000 0.658 83 V HN -0.305 7.497 8.190 -0.529 0.071 0.452 84 H N -2.033 116.905 119.070 -0.220 0.000 2.267 84 H HA -0.386 4.149 4.556 -0.035 0.000 0.291 84 H C 2.947 178.218 175.328 -0.096 0.000 1.094 84 H CA 2.410 58.396 56.048 -0.103 0.000 1.227 84 H CB 0.384 30.110 29.762 -0.060 0.000 1.351 84 H HN 0.277 8.367 8.280 -0.117 0.120 0.483 85 H N -0.049 118.921 119.070 -0.167 0.000 2.363 85 H HA -0.186 4.356 4.556 -0.023 0.000 0.301 85 H C 1.927 177.222 175.328 -0.056 0.000 1.074 85 H CA 3.011 58.996 56.048 -0.104 0.000 1.354 85 H CB 0.322 30.102 29.762 0.030 0.000 1.397 85 H HN -0.571 7.587 8.280 -0.204 0.000 0.516 86 H N -2.415 116.535 119.070 -0.199 0.000 2.562 86 H HA 0.196 4.703 4.556 -0.322 -0.145 0.274 86 H C 0.662 175.853 175.328 -0.228 0.000 1.038 86 H CA 0.189 56.090 56.048 -0.245 0.000 1.161 86 H CB -1.365 28.286 29.762 -0.184 0.000 1.318 86 H HN 0.398 8.271 8.280 -0.402 0.166 0.617 87 S N -1.992 113.652 115.700 -0.094 0.000 2.441 87 S HA 0.002 4.382 4.470 -0.149 0.000 0.224 87 S C 0.941 175.492 174.600 -0.081 0.000 1.043 87 S CA 2.044 60.189 58.200 -0.091 0.000 0.948 87 S CB 0.184 63.374 63.200 -0.015 0.000 0.810 87 S HN -0.588 7.427 8.310 -0.099 0.235 0.504 88 T N 1.007 115.507 114.554 -0.090 0.000 2.955 88 T HA 0.215 4.532 4.350 -0.054 0.000 0.251 88 T C -0.088 174.553 174.700 -0.099 0.000 1.002 88 T CA 1.058 63.115 62.100 -0.072 0.000 0.970 88 T CB 1.936 70.777 68.868 -0.046 0.000 1.091 88 T HN -0.654 7.516 8.240 -0.117 0.000 0.495 89 V N 2.831 122.623 119.914 -0.204 0.000 2.465 89 V HA 0.100 4.148 4.120 -0.121 0.000 0.263 89 V C -1.804 174.102 176.094 -0.314 0.000 0.981 89 V CA -1.105 61.044 62.300 -0.251 0.000 0.838 89 V CB 1.064 32.752 31.823 -0.225 0.000 1.068 89 V HN 0.171 8.095 8.190 -0.275 0.101 0.458 90 A N 7.177 129.926 122.820 -0.117 0.000 3.046 90 A HA 0.025 4.398 4.320 0.089 0.000 0.259 90 A C -0.455 177.087 177.584 -0.070 0.000 1.843 90 A CA -0.474 51.515 52.037 -0.081 0.000 1.451 90 A CB -1.727 17.184 19.000 -0.149 0.000 1.025 90 A HN 0.309 8.400 8.150 -0.097 0.000 0.625 91 D N 0.428 120.905 120.400 0.129 0.000 2.350 91 D HA -0.182 4.524 4.640 0.110 0.000 0.216 91 D C -0.246 176.156 176.300 0.170 0.000 0.968 91 D CA 1.587 55.714 54.000 0.212 0.000 0.894 91 D CB 0.331 41.399 40.800 0.446 0.000 0.909 91 D HN 0.115 8.526 8.370 0.163 0.057 0.520 92 G N -1.664 107.116 108.800 -0.033 0.000 2.710 92 G HA2 0.046 4.068 3.960 0.103 0.000 0.215 92 G HA3 0.046 3.907 3.960 -0.166 0.000 0.215 92 G C -1.125 173.328 174.900 -0.745 0.000 1.345 92 G CA -0.192 44.782 45.100 -0.210 0.000 0.812 92 G HN -0.787 7.276 8.290 -0.284 0.057 0.606 93 L N 0.597 121.122 121.223 -1.163 0.000 2.455 93 L HA 0.033 3.084 4.340 -2.150 0.000 0.272 93 L C 0.682 177.003 176.870 -0.915 0.000 1.174 93 L CA -0.270 53.834 54.840 -1.227 0.000 0.869 93 L CB -0.013 41.658 42.059 -0.647 0.000 1.130 93 L HN -0.767 6.410 8.230 -1.756 0.000 0.474 94 I N 1.551 121.490 120.570 -1.052 0.000 2.110 94 I HA -0.368 3.604 4.170 -0.329 0.000 0.226 94 I C -0.060 175.871 176.117 -0.309 0.000 1.001 94 I CA 2.608 63.629 61.300 -0.466 0.000 1.309 94 I CB 0.041 37.830 38.000 -0.352 0.000 1.022 94 I HN 0.131 7.288 8.210 -1.754 0.000 0.384 95 T N -1.912 112.452 114.554 -0.316 0.000 2.855 95 T HA -0.204 4.086 4.350 -0.100 0.000 0.314 95 T C -0.453 174.331 174.700 0.141 0.000 1.077 95 T CA 1.222 63.219 62.100 -0.172 0.000 1.095 95 T CB 0.814 69.358 68.868 -0.540 0.000 0.987 95 T HN -0.437 7.533 8.240 -0.450 0.000 0.546 96 T N 2.419 117.106 114.554 0.222 0.000 2.733 96 T HA -0.062 4.324 4.350 0.060 0.000 0.294 96 T C 0.360 175.002 174.700 -0.098 0.000 0.956 96 T CA -1.224 60.949 62.100 0.121 0.000 0.987 96 T CB 0.506 69.376 68.868 0.004 0.000 0.920 96 T HN -0.081 8.243 8.240 0.140 0.000 0.470 97 L N 6.522 127.268 121.223 -0.795 0.000 2.776 97 L HA -0.290 0.749 4.340 -5.501 0.000 0.283 97 L C -0.178 176.165 176.870 -0.879 0.000 1.194 97 L CA 1.554 55.185 54.840 -2.015 0.000 0.947 97 L CB -0.544 40.916 42.059 -0.998 0.000 1.255 97 L HN -0.220 7.796 8.230 -0.358 0.000 0.481 98 H N 5.975 124.540 119.070 -0.841 0.000 2.320 98 H HA -0.000 4.478 4.556 -0.130 0.000 0.321 98 H C -0.453 174.899 175.328 0.041 0.000 1.141 98 H CA 0.527 56.497 56.048 -0.131 0.000 1.670 98 H CB 2.375 32.234 29.762 0.161 0.000 1.515 98 H HN 0.141 7.737 8.280 -1.141 0.000 0.638 99 Y N -3.189 116.851 120.300 -0.434 0.000 2.287 99 Y HA 0.441 4.843 4.550 -0.247 0.000 0.325 99 Y C -3.116 172.726 175.900 -0.095 0.000 1.139 99 Y CA -3.892 53.991 58.100 -0.362 0.000 1.167 99 Y CB 0.359 38.430 38.460 -0.649 0.000 1.158 99 Y HN -0.434 7.960 8.280 0.190 0.000 0.434 100 P HA 0.103 4.387 4.420 -0.226 0.000 0.260 100 P C -1.423 175.710 177.300 -0.279 0.000 1.651 100 P CA -0.714 62.280 63.100 -0.177 0.000 1.139 100 P CB -1.231 30.558 31.700 0.148 0.000 1.756 101 A N 4.408 126.884 122.820 -0.572 0.000 2.586 101 A HA -0.127 4.061 4.320 -0.220 0.000 0.231 101 A C -1.386 176.113 177.584 -0.142 0.000 1.055 101 A CA -1.009 50.829 52.037 -0.332 0.000 0.756 101 A CB -0.558 18.258 19.000 -0.307 0.000 0.988 101 A HN -0.468 7.131 8.150 -0.918 0.000 0.509 102 P HA 0.047 4.440 4.420 -0.045 0.000 0.275 102 P C -1.223 176.051 177.300 -0.043 0.000 1.227 102 P CA -0.254 62.822 63.100 -0.041 0.000 0.781 102 P CB 0.723 32.413 31.700 -0.016 0.000 0.906 103 K N 1.070 121.441 120.400 -0.047 0.000 3.237 103 K HA 0.266 4.568 4.320 -0.030 0.000 0.197 103 K C 0.719 177.313 176.600 -0.010 0.000 1.133 103 K CA -0.930 55.330 56.287 -0.045 0.000 0.944 103 K CB -0.659 31.775 32.500 -0.111 0.000 0.952 103 K HN -0.142 8.084 8.250 -0.041 0.000 0.515 104 R N -0.496 120.005 120.500 0.002 0.000 2.057 104 R HA -0.048 4.301 4.340 0.016 0.000 0.224 104 R C 0.295 176.606 176.300 0.019 0.000 1.136 104 R CA 0.692 56.799 56.100 0.012 0.000 0.968 104 R CB 0.054 30.359 30.300 0.008 0.000 0.863 104 R HN -0.262 8.007 8.270 -0.001 0.000 0.433 105 G N -2.007 106.806 108.800 0.022 0.000 3.818 105 G HA2 0.100 4.077 3.960 0.028 0.000 0.338 105 G HA3 0.100 4.075 3.960 0.026 0.000 0.338 105 G C -0.860 174.075 174.900 0.059 0.000 1.318 105 G CA -0.910 44.209 45.100 0.032 0.000 1.242 105 G HN -0.320 7.981 8.290 0.019 0.000 0.493 106 I N 0.717 121.331 120.570 0.073 0.000 2.628 106 I HA 0.023 4.245 4.170 0.087 0.000 0.255 106 I C -0.842 175.424 176.117 0.249 0.000 1.119 106 I CA -0.311 61.051 61.300 0.104 0.000 1.448 106 I CB 0.871 38.905 38.000 0.057 0.000 1.133 106 I HN -0.078 8.168 8.210 0.061 0.000 0.438 107 H N -0.350 118.725 119.070 0.009 0.000 2.998 107 H HA 0.017 4.578 4.556 0.009 0.000 0.293 107 H C -2.045 173.289 175.328 0.010 0.000 1.248 107 H CA 0.385 56.439 56.048 0.010 0.000 1.691 107 H CB 1.638 31.408 29.762 0.013 0.000 2.267 107 H HN -0.253 8.108 8.280 0.135 0.000 0.448 108 R N 3.937 124.398 120.500 -0.066 0.000 2.569 108 R HA 0.098 4.436 4.340 -0.002 0.000 0.178 108 R C -1.572 174.683 176.300 -0.075 0.000 1.321 108 R CA 0.023 56.103 56.100 -0.035 0.000 0.800 108 R CB -0.388 29.911 30.300 -0.002 0.000 1.425 108 R HN 0.431 8.564 8.270 -0.229 0.000 0.423 109 D N 0.000 120.337 120.400 -0.106 0.000 6.856 109 D HA 0.000 4.586 4.640 -0.090 0.000 0.175 109 D CA 0.000 53.946 54.000 -0.091 0.000 0.868 109 D CB 0.000 40.772 40.800 -0.046 0.000 0.688 109 D HN 0.000 8.300 8.370 -0.116 0.000 0.683