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 2yu4_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGFTC PITKEEMKKP VKNKVCGHTY EEDAIVRMIE SRQKRKKKAY DATA SEQUENCE CPQIGCSHTD IRKSDLIQDE ALRRAIENHN KKRHRHSESG PSSG 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 4.019 3.960 0.098 0.000 0.244 1 G C 0.000 174.934 174.900 0.056 0.000 0.946 1 G CA 0.000 45.142 45.100 0.070 0.000 0.502 2 S N 2.690 118.417 115.700 0.046 0.000 2.603 2 S HA 0.354 4.838 4.470 0.023 0.000 0.274 2 S C -0.170 174.436 174.600 0.010 0.000 1.168 2 S CA 0.161 58.374 58.200 0.021 0.000 0.963 2 S CB 1.906 65.109 63.200 0.006 0.000 1.078 2 S HN -0.002 8.339 8.310 0.051 0.000 0.477 3 S N 4.545 120.239 115.700 -0.009 0.000 3.039 3 S HA 0.096 4.561 4.470 -0.008 0.000 0.251 3 S C 0.104 174.670 174.600 -0.058 0.000 1.064 3 S CA 0.614 58.802 58.200 -0.020 0.000 0.822 3 S CB 0.798 63.996 63.200 -0.004 0.000 0.802 3 S HN 0.241 8.539 8.310 -0.020 0.000 0.519 4 G N 1.576 110.308 108.800 -0.112 0.000 2.687 4 G HA2 0.340 4.233 3.960 -0.111 0.000 0.301 4 G HA3 0.340 4.187 3.960 -0.187 0.000 0.301 4 G C -0.016 174.764 174.900 -0.200 0.000 1.416 4 G CA -0.349 44.658 45.100 -0.155 0.000 1.005 4 G HN -0.366 7.848 8.290 -0.127 0.000 0.509 5 S N 0.916 116.525 115.700 -0.153 0.000 2.402 5 S HA -0.191 4.203 4.470 -0.127 0.000 0.229 5 S C 0.714 175.195 174.600 -0.199 0.000 1.021 5 S CA 1.576 59.691 58.200 -0.143 0.000 0.974 5 S CB 0.298 63.441 63.200 -0.094 0.000 0.800 5 S HN 0.284 8.521 8.310 -0.121 0.000 0.484 6 S N 1.253 116.808 115.700 -0.241 0.000 2.620 6 S HA 0.127 4.404 4.470 -0.323 0.000 0.244 6 S C -1.285 173.077 174.600 -0.398 0.000 1.192 6 S CA 0.342 58.360 58.200 -0.305 0.000 1.148 6 S CB -0.410 62.654 63.200 -0.227 0.000 1.106 6 S HN -0.397 7.767 8.310 -0.214 0.017 0.474 7 G N 2.997 111.472 108.800 -0.541 0.000 2.321 7 G HA2 -0.116 3.624 3.960 -0.366 0.000 0.339 7 G HA3 -0.116 3.653 3.960 -0.318 0.000 0.339 7 G C -2.126 172.407 174.900 -0.612 0.000 1.518 7 G CA 0.101 44.931 45.100 -0.450 0.000 0.994 7 G HN -0.062 7.815 8.290 -0.689 0.000 0.668 8 F N 0.902 120.829 119.950 -0.037 0.000 2.579 8 F HA 0.270 4.787 4.527 -0.016 0.000 0.325 8 F C -1.321 174.481 175.800 0.005 0.000 1.162 8 F CA -0.712 57.280 58.000 -0.012 0.000 0.946 8 F CB 2.915 41.913 39.000 -0.005 0.000 1.211 8 F HN 0.272 8.601 8.300 0.049 0.000 0.447 9 T N 2.809 117.467 114.554 0.174 0.000 2.824 9 T HA 0.253 4.830 4.350 0.114 -0.159 0.282 9 T C -0.959 173.810 174.700 0.115 0.000 0.993 9 T CA -2.089 60.079 62.100 0.114 0.000 0.967 9 T CB 1.241 70.145 68.868 0.062 0.000 0.960 9 T HN 0.169 8.505 8.240 0.159 0.000 0.441 10 C N 5.631 124.990 119.300 0.098 0.000 2.585 10 C HA 0.129 4.666 4.460 0.129 0.000 0.406 10 C C -1.170 173.862 174.990 0.069 0.000 1.312 10 C CA -2.481 56.596 59.018 0.097 0.000 1.924 10 C CB 2.663 30.451 27.740 0.080 0.000 2.578 10 C HN 0.366 8.649 8.230 0.089 0.000 0.580 11 P HA -0.011 4.430 4.420 0.035 0.000 0.234 11 P C -1.067 176.237 177.300 0.006 0.000 1.167 11 P CA 1.641 64.764 63.100 0.038 0.000 0.763 11 P CB 0.147 31.872 31.700 0.041 0.000 0.835 12 I N -4.642 115.925 120.570 -0.004 0.000 3.098 12 I HA -0.015 4.132 4.170 -0.038 0.000 0.241 12 I C 0.988 177.099 176.117 -0.010 0.000 1.081 12 I CA 0.872 62.153 61.300 -0.031 0.000 1.487 12 I CB 0.894 38.851 38.000 -0.071 0.000 1.366 12 I HN -0.844 7.302 8.210 0.018 0.075 0.463 13 T N -3.421 111.134 114.554 0.002 0.000 2.962 13 T HA -0.170 4.180 4.350 0.002 0.000 0.270 13 T C 0.587 175.297 174.700 0.017 0.000 1.088 13 T CA 1.294 63.399 62.100 0.009 0.000 1.127 13 T CB 0.840 69.717 68.868 0.015 0.000 0.883 13 T HN -0.294 7.949 8.240 0.006 0.000 0.493 14 K N -2.492 117.922 120.400 0.024 0.000 3.125 14 K HA -0.344 4.130 4.320 0.031 -0.135 0.268 14 K C -1.514 175.105 176.600 0.033 0.000 1.078 14 K CA 0.823 57.127 56.287 0.027 0.000 0.775 14 K CB -2.778 29.734 32.500 0.020 0.000 1.253 14 K HN -0.055 8.085 8.250 0.026 0.126 0.486 15 E N -4.746 115.479 120.200 0.042 0.000 2.445 15 E HA 0.209 4.587 4.350 0.046 0.000 0.279 15 E C -2.002 174.637 176.600 0.065 0.000 1.018 15 E CA -2.303 54.126 56.400 0.048 0.000 0.816 15 E CB 2.534 32.258 29.700 0.041 0.000 1.356 15 E HN -0.732 7.655 8.360 0.046 0.000 0.462 16 E N 0.607 120.851 120.200 0.073 0.000 2.467 16 E HA -0.026 4.620 4.350 0.114 -0.228 0.264 16 E C -0.063 176.591 176.600 0.090 0.000 1.020 16 E CA 1.442 57.900 56.400 0.097 0.000 0.945 16 E CB 0.649 30.411 29.700 0.104 0.000 0.942 16 E HN 0.212 8.612 8.360 0.066 0.000 0.449 17 M N 3.862 123.528 119.600 0.111 0.000 2.404 17 M HA 0.167 4.679 4.480 0.054 0.000 0.338 17 M C -0.439 175.891 176.300 0.049 0.000 1.150 17 M CA 0.044 55.385 55.300 0.069 0.000 1.016 17 M CB 2.035 34.667 32.600 0.053 0.000 1.672 17 M HN -0.139 8.245 8.290 0.157 0.000 0.448 18 K N -1.366 119.047 120.400 0.021 0.000 2.436 18 K HA 0.263 4.595 4.320 0.021 0.000 0.198 18 K C -0.323 176.267 176.600 -0.017 0.000 1.174 18 K CA -0.503 55.790 56.287 0.010 0.000 0.951 18 K CB 1.850 34.358 32.500 0.014 0.000 1.040 18 K HN 0.326 8.587 8.250 0.018 0.000 0.536 19 K N 0.537 120.924 120.400 -0.021 0.000 2.562 19 K HA 0.434 4.730 4.320 -0.041 0.000 0.206 19 K C -2.736 173.837 176.600 -0.046 0.000 1.033 19 K CA -2.667 53.601 56.287 -0.032 0.000 1.029 19 K CB 0.654 33.145 32.500 -0.015 0.000 1.393 19 K HN -0.104 8.140 8.250 -0.009 0.000 0.539 20 P HA 0.166 4.704 4.420 -0.111 -0.184 0.271 20 P C -1.259 175.984 177.300 -0.095 0.000 1.226 20 P CA -0.695 62.326 63.100 -0.131 0.000 0.765 20 P CB 0.416 31.965 31.700 -0.252 0.000 0.835 21 V N -1.273 118.601 119.914 -0.066 0.000 2.409 21 V HA 0.688 4.933 4.120 -0.045 -0.152 0.291 21 V C -1.290 174.760 176.094 -0.073 0.000 1.020 21 V CA -3.152 59.125 62.300 -0.038 0.000 0.848 21 V CB 1.973 33.810 31.823 0.023 0.000 0.990 21 V HN 0.861 8.911 8.190 -0.052 0.109 0.430 22 K N 6.261 126.616 120.400 -0.074 0.000 2.130 22 K HA 0.608 5.071 4.320 -0.152 -0.234 0.268 22 K C -1.049 175.532 176.600 -0.032 0.000 0.983 22 K CA -1.760 54.473 56.287 -0.089 0.000 0.893 22 K CB 2.764 35.213 32.500 -0.085 0.000 1.066 22 K HN 0.005 8.219 8.250 -0.060 0.000 0.450 23 N N 4.246 122.935 118.700 -0.017 0.000 2.508 23 N HA 0.535 5.526 4.740 0.048 -0.223 0.285 23 N C 0.948 176.457 175.510 -0.001 0.000 1.144 23 N CA -0.652 52.418 53.050 0.034 0.000 0.978 23 N CB 2.223 40.775 38.487 0.109 0.000 1.180 23 N HN -0.211 8.135 8.380 -0.056 0.000 0.484 24 K N 2.936 123.341 120.400 0.008 0.000 2.314 24 K HA -0.063 4.244 4.320 -0.022 0.000 0.198 24 K C 0.486 177.072 176.600 -0.023 0.000 1.045 24 K CA 2.072 58.353 56.287 -0.010 0.000 0.988 24 K CB 0.116 32.616 32.500 0.001 0.000 0.783 24 K HN 0.145 8.412 8.250 0.027 0.000 0.484 25 V N -1.288 118.617 119.914 -0.014 0.000 2.249 25 V HA -0.232 3.857 4.120 -0.051 0.000 0.239 25 V C 0.957 176.947 176.094 -0.173 0.000 1.038 25 V CA 2.590 64.854 62.300 -0.061 0.000 1.005 25 V CB -0.328 31.505 31.823 0.018 0.000 0.646 25 V HN -0.133 8.042 8.190 0.020 0.028 0.455 26 C N 0.089 119.282 119.300 -0.178 0.000 2.739 26 C HA -0.035 4.235 4.460 -0.316 0.000 0.285 26 C C 0.644 175.531 174.990 -0.172 0.000 1.301 26 C CA 0.815 59.699 59.018 -0.223 0.000 1.700 26 C CB 0.140 27.812 27.740 -0.114 0.000 2.147 26 C HN 0.014 8.202 8.230 -0.071 0.000 0.510 27 G N -2.087 106.643 108.800 -0.117 0.000 2.551 27 G HA2 -0.204 3.894 3.960 -0.091 0.000 0.186 27 G HA3 -0.204 3.664 3.960 -0.153 0.000 0.186 27 G C -0.784 174.035 174.900 -0.134 0.000 1.002 27 G CA -0.443 44.581 45.100 -0.127 0.000 0.723 27 G HN 0.101 8.363 8.290 -0.047 0.000 0.481 28 H N 1.616 120.608 119.070 -0.131 0.000 2.889 28 H HA -0.137 4.300 4.556 -0.199 0.000 0.383 28 H C -0.482 174.505 175.328 -0.568 0.000 1.433 28 H CA 1.313 57.189 56.048 -0.288 0.000 1.461 28 H CB 0.818 30.451 29.762 -0.214 0.000 1.475 28 H HN -0.581 7.631 8.280 -0.115 0.000 0.611 29 T N -1.702 112.489 114.554 -0.605 0.000 2.886 29 T HA 0.707 4.960 4.350 -0.548 -0.231 0.292 29 T C -1.337 172.878 174.700 -0.807 0.000 1.012 29 T CA -1.151 60.578 62.100 -0.618 0.000 0.982 29 T CB 2.567 71.264 68.868 -0.285 0.000 1.018 29 T HN 0.174 8.148 8.240 -0.444 0.000 0.451 30 Y N 0.509 120.804 120.300 -0.009 0.000 2.715 30 Y HA 0.319 4.861 4.550 -0.014 0.000 0.331 30 Y C -1.678 174.205 175.900 -0.029 0.000 1.197 30 Y CA -2.003 56.087 58.100 -0.017 0.000 1.079 30 Y CB 2.590 41.040 38.460 -0.017 0.000 1.298 30 Y HN 0.173 8.307 8.280 -0.243 0.000 0.477 31 E N 0.009 120.305 120.200 0.159 0.000 2.343 31 E HA 0.159 4.665 4.350 0.038 -0.133 0.269 31 E C 0.480 177.116 176.600 0.060 0.000 1.047 31 E CA -1.537 54.906 56.400 0.071 0.000 0.874 31 E CB 1.901 31.634 29.700 0.055 0.000 1.033 31 E HN 0.212 8.691 8.360 0.197 0.000 0.409 32 E N 6.213 126.431 120.200 0.030 0.000 2.013 32 E HA -0.445 3.922 4.350 0.029 0.000 0.202 32 E C 1.329 177.938 176.600 0.015 0.000 1.018 32 E CA 4.405 60.818 56.400 0.021 0.000 0.834 32 E CB 0.151 29.856 29.700 0.008 0.000 0.770 32 E HN -0.081 8.290 8.360 0.018 0.000 0.459 33 D N -1.056 119.350 120.400 0.009 0.000 2.190 33 D HA -0.288 4.351 4.640 -0.001 0.000 0.200 33 D C 1.409 177.706 176.300 -0.004 0.000 0.992 33 D CA 3.320 57.321 54.000 0.002 0.000 0.854 33 D CB -1.245 39.556 40.800 0.003 0.000 0.936 33 D HN 0.559 8.935 8.370 0.010 0.000 0.462 34 A N 0.171 122.993 122.820 0.002 0.000 1.832 34 A HA -0.150 4.155 4.320 -0.026 0.000 0.214 34 A C 1.932 179.490 177.584 -0.043 0.000 1.200 34 A CA 2.302 54.330 52.037 -0.016 0.000 0.610 34 A CB -0.381 18.621 19.000 0.003 0.000 0.842 34 A HN -0.505 7.530 8.150 0.015 0.125 0.444 35 I N -1.830 118.729 120.570 -0.020 0.000 2.567 35 I HA -0.336 3.768 4.170 -0.111 0.000 0.257 35 I C 1.704 177.800 176.117 -0.035 0.000 1.184 35 I CA 1.822 63.098 61.300 -0.039 0.000 1.451 35 I CB 0.160 38.186 38.000 0.043 0.000 1.089 35 I HN 0.112 8.336 8.210 0.024 0.000 0.441 36 V N -0.302 119.601 119.914 -0.019 0.000 2.535 36 V HA -0.437 3.673 4.120 -0.016 0.000 0.246 36 V C 1.349 177.426 176.094 -0.028 0.000 1.045 36 V CA 3.890 66.179 62.300 -0.018 0.000 1.058 36 V CB -0.078 31.741 31.823 -0.008 0.000 0.689 36 V HN 0.291 8.336 8.190 -0.011 0.139 0.461 37 R N -0.951 119.529 120.500 -0.032 0.000 2.200 37 R HA -0.149 4.174 4.340 -0.028 0.000 0.208 37 R C 2.122 178.390 176.300 -0.053 0.000 1.033 37 R CA 2.579 58.658 56.100 -0.035 0.000 1.000 37 R CB -0.298 29.985 30.300 -0.028 0.000 0.906 37 R HN -0.030 8.030 8.270 -0.030 0.192 0.462 38 M N 1.225 120.778 119.600 -0.078 0.000 2.081 38 M HA -0.267 4.149 4.480 -0.108 0.000 0.261 38 M C 1.317 177.551 176.300 -0.110 0.000 1.075 38 M CA 3.375 58.605 55.300 -0.117 0.000 1.133 38 M CB 0.275 32.767 32.600 -0.181 0.000 1.330 38 M HN 0.141 8.357 8.290 -0.075 0.029 0.414 39 I N -2.069 118.443 120.570 -0.098 0.000 2.264 39 I HA -0.582 3.532 4.170 -0.092 0.000 0.248 39 I C 2.061 178.148 176.117 -0.050 0.000 1.111 39 I CA 4.005 65.260 61.300 -0.075 0.000 1.382 39 I CB -0.562 37.407 38.000 -0.051 0.000 1.060 39 I HN -0.634 7.519 8.210 -0.094 0.000 0.418 40 E N -1.955 118.220 120.200 -0.042 0.000 2.216 40 E HA -0.225 4.112 4.350 -0.023 0.000 0.192 40 E C 2.253 178.836 176.600 -0.028 0.000 0.988 40 E CA 3.071 59.454 56.400 -0.028 0.000 0.834 40 E CB -0.397 29.290 29.700 -0.023 0.000 0.772 40 E HN -0.492 7.823 8.360 -0.045 0.018 0.479 41 S N -1.207 114.470 115.700 -0.038 0.000 2.470 41 S HA -0.115 4.342 4.470 -0.023 0.000 0.225 41 S C 1.567 176.149 174.600 -0.030 0.000 1.006 41 S CA 2.057 60.237 58.200 -0.033 0.000 0.934 41 S CB -0.140 63.036 63.200 -0.039 0.000 0.778 41 S HN -0.724 7.412 8.310 -0.049 0.144 0.517 42 R N -0.060 120.415 120.500 -0.041 0.000 2.057 42 R HA -0.043 4.290 4.340 -0.013 0.000 0.224 42 R C 2.296 178.590 176.300 -0.010 0.000 1.136 42 R CA 2.474 58.557 56.100 -0.027 0.000 0.968 42 R CB -0.086 30.181 30.300 -0.055 0.000 0.863 42 R HN -0.091 8.019 8.270 -0.055 0.127 0.433 43 Q N -0.777 119.014 119.800 -0.016 0.000 2.077 43 Q HA -0.284 4.054 4.340 -0.002 0.000 0.206 43 Q C 2.370 178.367 176.000 -0.004 0.000 0.989 43 Q CA 3.559 59.358 55.803 -0.007 0.000 0.853 43 Q CB -0.080 28.652 28.738 -0.010 0.000 0.907 43 Q HN -0.262 7.993 8.270 -0.026 0.000 0.418 44 K N -2.311 118.085 120.400 -0.007 0.000 2.211 44 K HA -0.236 4.082 4.320 -0.004 0.000 0.204 44 K C 1.207 177.807 176.600 -0.001 0.000 1.047 44 K CA 2.217 58.501 56.287 -0.005 0.000 0.935 44 K CB -0.424 32.072 32.500 -0.007 0.000 0.728 44 K HN -0.616 7.628 8.250 -0.011 0.000 0.452 45 R N -2.073 118.428 120.500 0.001 0.000 2.609 45 R HA 0.132 4.474 4.340 0.004 0.000 0.326 45 R C -1.350 174.955 176.300 0.009 0.000 1.090 45 R CA -0.893 55.210 56.100 0.005 0.000 1.072 45 R CB -0.395 29.910 30.300 0.008 0.000 1.330 45 R HN -0.565 7.530 8.270 -0.002 0.174 0.572 46 K N -3.457 116.947 120.400 0.007 0.000 3.077 46 K HA -0.434 3.930 4.320 0.007 -0.040 0.264 46 K C -1.276 175.334 176.600 0.017 0.000 1.008 46 K CA 1.428 57.720 56.287 0.009 0.000 0.740 46 K CB -3.213 29.291 32.500 0.007 0.000 1.273 46 K HN 0.183 8.255 8.250 0.004 0.180 0.477 47 K N -2.105 118.308 120.400 0.022 0.000 2.279 47 K HA 0.141 4.488 4.320 0.046 0.000 0.238 47 K C -1.735 174.890 176.600 0.042 0.000 1.084 47 K CA -1.402 54.911 56.287 0.044 0.000 0.885 47 K CB 3.846 36.385 32.500 0.065 0.000 1.319 47 K HN -0.077 8.077 8.250 0.014 0.105 0.494 48 K N -1.615 118.834 120.400 0.081 0.000 2.375 48 K HA 0.171 4.505 4.320 0.024 0.000 0.249 48 K C -1.866 174.767 176.600 0.054 0.000 0.942 48 K CA -1.304 55.021 56.287 0.063 0.000 0.806 48 K CB 2.082 34.623 32.500 0.068 0.000 1.227 48 K HN 0.014 8.347 8.250 0.137 0.000 0.430 49 A N 2.840 125.638 122.820 -0.036 0.000 2.395 49 A HA 0.116 4.230 4.320 -0.342 0.000 0.286 49 A C -1.680 175.846 177.584 -0.097 0.000 1.193 49 A CA -0.262 51.675 52.037 -0.165 0.000 0.852 49 A CB 0.357 19.281 19.000 -0.125 0.000 1.118 49 A HN 0.513 8.652 8.150 -0.020 0.000 0.524 50 Y N 0.141 120.402 120.300 -0.065 0.000 2.549 50 Y HA 0.300 4.813 4.550 -0.062 0.000 0.339 50 Y C -0.850 175.021 175.900 -0.048 0.000 1.053 50 Y CA -3.434 54.632 58.100 -0.057 0.000 1.105 50 Y CB 1.745 40.169 38.460 -0.060 0.000 1.258 50 Y HN -0.523 7.141 8.280 -1.026 0.000 0.478 51 C N 2.572 122.002 119.300 0.215 0.000 2.583 51 C HA -0.008 4.524 4.460 0.121 0.000 0.399 51 C C 0.396 175.453 174.990 0.110 0.000 1.437 51 C CA -0.511 58.626 59.018 0.198 0.000 1.423 51 C CB -1.905 26.061 27.740 0.378 0.000 2.366 51 C HN 0.525 8.908 8.230 0.256 0.000 0.624 52 P HA -0.140 4.273 4.420 -0.011 0.000 0.230 52 P C -1.054 176.226 177.300 -0.033 0.000 1.158 52 P CA 0.767 63.783 63.100 -0.140 0.000 0.769 52 P CB 0.510 31.986 31.700 -0.374 0.000 0.807 53 Q N -0.255 119.546 119.800 0.003 0.000 2.283 53 Q HA -0.145 4.181 4.340 -0.024 0.000 0.269 53 Q C -0.629 175.372 176.000 0.002 0.000 1.187 53 Q CA -0.360 55.410 55.803 -0.055 0.000 0.922 53 Q CB -1.087 27.361 28.738 -0.485 0.000 1.323 53 Q HN -0.219 8.015 8.270 0.039 0.059 0.432 54 I N 6.028 126.609 120.570 0.018 0.000 2.907 54 I HA -0.386 3.815 4.170 0.051 0.000 0.285 54 I C 0.539 176.686 176.117 0.050 0.000 1.189 54 I CA 2.070 63.393 61.300 0.038 0.000 1.376 54 I CB -1.194 36.824 38.000 0.030 0.000 1.420 54 I HN 0.038 8.254 8.210 0.011 0.000 0.544 55 G N 5.806 114.650 108.800 0.072 0.000 2.624 55 G HA2 -0.139 3.861 3.960 0.067 0.000 0.190 55 G HA3 -0.139 3.873 3.960 0.088 0.000 0.190 55 G C -1.042 173.933 174.900 0.125 0.000 1.008 55 G CA -0.793 44.359 45.100 0.086 0.000 0.731 55 G HN 0.042 8.377 8.290 0.075 0.000 0.478 56 C N 0.320 119.725 119.300 0.174 0.000 2.534 56 C HA 0.195 4.783 4.460 0.214 0.000 0.385 56 C C 0.441 175.529 174.990 0.163 0.000 1.264 56 C CA 0.233 59.388 59.018 0.228 0.000 2.342 56 C CB 0.524 28.490 27.740 0.377 0.000 2.564 56 C HN -0.048 8.276 8.230 0.156 0.000 0.603 57 S N 1.658 117.452 115.700 0.157 0.000 2.497 57 S HA 0.088 4.607 4.470 0.082 0.000 0.221 57 S C -0.637 174.050 174.600 0.145 0.000 1.037 57 S CA 0.234 58.504 58.200 0.116 0.000 0.920 57 S CB 0.641 63.894 63.200 0.088 0.000 0.800 57 S HN 0.170 8.581 8.310 0.168 0.000 0.505 58 H N 2.413 121.537 119.070 0.090 0.000 2.983 58 H HA -0.172 4.425 4.556 0.067 0.000 0.361 58 H C -0.661 174.735 175.328 0.115 0.000 1.145 58 H CA 1.170 57.273 56.048 0.093 0.000 1.404 58 H CB 0.842 30.670 29.762 0.109 0.000 1.356 58 H HN -0.424 8.032 8.280 0.294 0.000 0.612 59 T N 0.357 114.659 114.554 -0.421 0.000 3.948 59 T HA 0.041 4.425 4.350 0.056 0.000 0.303 59 T C -1.513 173.033 174.700 -0.257 0.000 0.942 59 T CA -0.407 61.592 62.100 -0.169 0.000 1.028 59 T CB 1.323 70.134 68.868 -0.094 0.000 1.154 59 T HN 0.057 7.686 8.240 -1.018 0.000 0.471 60 D N 1.476 121.550 120.400 -0.544 0.000 2.358 60 D HA 0.226 4.810 4.640 -0.093 0.000 0.253 60 D C -1.769 174.564 176.300 0.055 0.000 1.288 60 D CA 0.168 54.039 54.000 -0.215 0.000 0.950 60 D CB 2.030 42.710 40.800 -0.199 0.000 1.197 60 D HN -0.633 7.101 8.370 -1.061 0.000 0.550 61 I N 2.496 123.103 120.570 0.062 0.000 2.498 61 I HA 0.206 4.472 4.170 0.159 0.000 0.290 61 I C -2.023 174.126 176.117 0.054 0.000 1.032 61 I CA -0.985 60.375 61.300 0.099 0.000 1.073 61 I CB 3.203 41.249 38.000 0.078 0.000 1.251 61 I HN 0.257 8.480 8.210 0.022 0.000 0.426 62 R N 3.495 124.033 120.500 0.063 0.000 2.670 62 R HA 0.287 4.642 4.340 0.025 0.000 0.289 62 R C 0.525 176.846 176.300 0.036 0.000 0.965 62 R CA -1.565 54.559 56.100 0.039 0.000 0.899 62 R CB 2.246 32.570 30.300 0.040 0.000 1.173 62 R HN 0.344 8.665 8.270 0.086 0.000 0.456 63 K N 3.653 124.066 120.400 0.021 0.000 2.211 63 K HA -0.380 3.954 4.320 0.023 0.000 0.204 63 K C 1.610 178.223 176.600 0.021 0.000 1.047 63 K CA 3.395 59.693 56.287 0.019 0.000 0.935 63 K CB -0.207 32.298 32.500 0.009 0.000 0.728 63 K HN 0.703 8.962 8.250 0.014 0.000 0.452 64 S N -2.720 112.993 115.700 0.021 0.000 2.453 64 S HA -0.103 4.376 4.470 0.015 0.000 0.231 64 S C 0.422 175.036 174.600 0.023 0.000 1.005 64 S CA 1.980 60.191 58.200 0.019 0.000 0.949 64 S CB -0.331 62.880 63.200 0.018 0.000 0.774 64 S HN -0.104 8.181 8.310 0.022 0.039 0.510 65 D N 1.654 122.073 120.400 0.033 0.000 2.395 65 D HA 0.167 4.823 4.640 0.027 0.000 0.226 65 D C -2.099 174.225 176.300 0.040 0.000 1.146 65 D CA 0.218 54.240 54.000 0.037 0.000 0.830 65 D CB 0.214 41.045 40.800 0.052 0.000 0.958 65 D HN -0.280 7.945 8.370 0.038 0.167 0.501 66 L N -1.702 119.542 121.223 0.035 0.000 2.287 66 L HA 0.212 4.580 4.340 0.047 0.000 0.287 66 L C -0.843 176.038 176.870 0.018 0.000 1.022 66 L CA -0.711 54.151 54.840 0.037 0.000 0.814 66 L CB 1.356 43.441 42.059 0.043 0.000 1.217 66 L HN -0.864 7.279 8.230 0.029 0.104 0.420 67 I N -0.865 119.710 120.570 0.008 0.000 3.002 67 I HA 0.476 4.644 4.170 -0.002 0.000 0.310 67 I C -1.643 174.464 176.117 -0.015 0.000 1.087 67 I CA -2.515 58.782 61.300 -0.005 0.000 1.017 67 I CB 3.422 41.416 38.000 -0.010 0.000 1.226 67 I HN 0.404 8.620 8.210 0.009 0.000 0.443 68 Q N 1.206 120.995 119.800 -0.019 0.000 2.377 68 Q HA 0.054 4.374 4.340 -0.033 0.000 0.249 68 Q C -0.896 175.080 176.000 -0.041 0.000 1.005 68 Q CA -0.715 55.070 55.803 -0.029 0.000 0.912 68 Q CB 0.387 29.111 28.738 -0.024 0.000 1.223 68 Q HN 0.177 8.438 8.270 -0.015 0.000 0.459 69 D N 5.425 125.790 120.400 -0.059 0.000 2.358 69 D HA -0.072 4.534 4.640 -0.056 0.000 0.258 69 D C 0.049 176.308 176.300 -0.068 0.000 1.223 69 D CA 0.353 54.311 54.000 -0.070 0.000 0.886 69 D CB 1.168 41.908 40.800 -0.100 0.000 1.120 69 D HN -0.272 8.058 8.370 -0.067 0.000 0.482 70 E N 6.843 127.013 120.200 -0.050 0.000 2.086 70 E HA -0.206 4.120 4.350 -0.041 0.000 0.190 70 E C 1.017 177.592 176.600 -0.042 0.000 0.975 70 E CA 3.079 59.455 56.400 -0.040 0.000 0.813 70 E CB 0.166 29.850 29.700 -0.027 0.000 0.768 70 E HN 0.517 8.851 8.360 -0.043 0.000 0.457 71 A N -0.900 121.896 122.820 -0.040 0.000 1.986 71 A HA -0.250 4.061 4.320 -0.016 0.000 0.220 71 A C 1.603 179.161 177.584 -0.043 0.000 1.171 71 A CA 3.078 55.097 52.037 -0.030 0.000 0.640 71 A CB -0.888 18.098 19.000 -0.024 0.000 0.811 71 A HN 0.084 8.210 8.150 -0.039 0.000 0.451 72 L N -3.673 117.492 121.223 -0.096 0.000 2.249 72 L HA -0.067 4.179 4.340 -0.156 0.000 0.207 72 L C 1.422 178.191 176.870 -0.169 0.000 1.090 72 L CA 1.570 56.295 54.840 -0.191 0.000 0.802 72 L CB -0.105 41.758 42.059 -0.327 0.000 0.947 72 L HN -0.491 7.748 8.230 -0.098 -0.068 0.453 73 R N 0.096 120.528 120.500 -0.113 0.000 2.082 73 R HA -0.396 3.889 4.340 -0.091 0.000 0.234 73 R C 2.661 178.942 176.300 -0.031 0.000 1.136 73 R CA 4.109 60.164 56.100 -0.074 0.000 0.935 73 R CB -0.363 29.905 30.300 -0.052 0.000 0.842 73 R HN -0.584 7.535 8.270 -0.102 0.089 0.430 74 R N -2.535 117.955 120.500 -0.017 0.000 2.152 74 R HA -0.260 4.085 4.340 0.009 0.000 0.232 74 R C 2.187 178.507 176.300 0.033 0.000 1.117 74 R CA 2.857 58.962 56.100 0.008 0.000 0.981 74 R CB -0.431 29.873 30.300 0.006 0.000 0.870 74 R HN -0.036 8.219 8.270 -0.026 0.000 0.451 75 A N -0.148 122.695 122.820 0.039 0.000 1.841 75 A HA -0.186 4.193 4.320 0.100 0.000 0.214 75 A C 2.568 180.247 177.584 0.158 0.000 1.195 75 A CA 2.605 54.706 52.037 0.106 0.000 0.611 75 A CB -0.764 18.325 19.000 0.148 0.000 0.835 75 A HN -0.579 7.442 8.150 0.006 0.133 0.443 76 I N -1.363 119.291 120.570 0.139 0.000 2.208 76 I HA -0.604 3.759 4.170 0.321 0.000 0.245 76 I C 1.938 178.149 176.117 0.156 0.000 1.097 76 I CA 4.192 65.608 61.300 0.194 0.000 1.363 76 I CB -0.421 37.642 38.000 0.105 0.000 1.051 76 I HN -0.067 8.169 8.210 0.044 0.000 0.413 77 E N -1.462 118.791 120.200 0.089 0.000 2.204 77 E HA -0.353 4.185 4.350 0.057 -0.153 0.195 77 E C 2.339 178.981 176.600 0.070 0.000 0.990 77 E CA 3.139 59.577 56.400 0.063 0.000 0.821 77 E CB -0.609 29.111 29.700 0.033 0.000 0.750 77 E HN -0.440 7.950 8.360 0.063 0.008 0.477 78 N N -2.004 116.751 118.700 0.092 0.000 2.289 78 N HA -0.300 4.475 4.740 0.057 0.000 0.184 78 N C 1.476 177.056 175.510 0.117 0.000 1.016 78 N CA 2.675 55.777 53.050 0.087 0.000 0.872 78 N CB 0.369 38.909 38.487 0.089 0.000 0.973 78 N HN -0.327 7.962 8.380 0.100 0.151 0.433 79 H N -0.496 118.604 119.070 0.049 0.000 2.418 79 H HA -0.006 4.565 4.556 0.024 0.000 0.300 79 H C 2.601 177.955 175.328 0.042 0.000 1.041 79 H CA 2.785 58.858 56.048 0.041 0.000 1.364 79 H CB 0.985 30.779 29.762 0.054 0.000 1.439 79 H HN -0.474 7.796 8.280 0.234 0.151 0.540 80 N N 0.735 119.414 118.700 -0.034 0.000 2.223 80 N HA -0.363 4.277 4.740 -0.166 0.000 0.185 80 N C 1.712 177.172 175.510 -0.084 0.000 1.016 80 N CA 3.508 56.507 53.050 -0.085 0.000 0.863 80 N CB -0.088 38.404 38.487 0.008 0.000 0.983 80 N HN -0.075 8.369 8.380 0.105 0.000 0.429 81 K N -0.529 119.844 120.400 -0.044 0.000 2.211 81 K HA -0.253 4.055 4.320 -0.020 0.000 0.204 81 K C 1.290 177.862 176.600 -0.047 0.000 1.047 81 K CA 2.554 58.823 56.287 -0.030 0.000 0.935 81 K CB -0.840 31.655 32.500 -0.007 0.000 0.728 81 K HN -0.182 8.040 8.250 -0.015 0.019 0.452 82 K N -1.138 119.206 120.400 -0.094 0.000 2.113 82 K HA -0.259 4.022 4.320 -0.065 0.000 0.208 82 K C 0.086 176.653 176.600 -0.055 0.000 1.047 82 K CA 0.788 57.015 56.287 -0.100 0.000 0.928 82 K CB 0.457 32.847 32.500 -0.183 0.000 0.716 82 K HN -0.496 7.530 8.250 -0.127 0.148 0.446 83 R N -2.078 118.392 120.500 -0.050 0.000 2.331 83 R HA -0.287 4.061 4.340 0.012 0.000 0.335 83 R C -1.572 174.802 176.300 0.122 0.000 1.089 83 R CA 0.793 56.906 56.100 0.021 0.000 0.921 83 R CB -2.418 27.898 30.300 0.028 0.000 2.657 83 R HN -0.326 7.760 8.270 -0.102 0.123 0.496 84 H N 0.231 119.275 119.070 -0.043 0.000 3.064 84 H HA 0.158 4.708 4.556 -0.010 0.000 0.232 84 H C -0.515 174.816 175.328 0.005 0.000 1.308 84 H CA -0.099 55.938 56.048 -0.019 0.000 1.010 84 H CB 0.396 30.143 29.762 -0.025 0.000 2.408 84 H HN 0.304 8.638 8.280 0.090 0.000 0.599 85 R N -1.319 119.202 120.500 0.034 0.000 4.142 85 R HA 0.118 4.440 4.340 -0.030 0.000 0.135 85 R C 0.406 176.714 176.300 0.013 0.000 0.823 85 R CA 0.823 56.942 56.100 0.032 0.000 0.963 85 R CB 0.333 30.707 30.300 0.123 0.000 1.474 85 R HN 0.145 8.454 8.270 0.065 0.000 0.460 86 H N -0.789 118.268 119.070 -0.022 0.000 2.315 86 H HA 0.374 4.916 4.556 -0.023 0.000 0.318 86 H C -0.653 174.663 175.328 -0.020 0.000 1.068 86 H CA 1.990 58.026 56.048 -0.019 0.000 1.465 86 H CB 0.500 30.256 29.762 -0.010 0.000 1.475 86 H HN -0.008 8.407 8.280 0.226 0.000 0.597 87 S N -2.032 113.750 115.700 0.136 0.000 3.706 87 S HA -0.314 4.193 4.470 0.062 0.000 0.363 87 S C -1.412 173.221 174.600 0.055 0.000 0.999 87 S CA 0.679 58.920 58.200 0.068 0.000 1.143 87 S CB -0.755 62.468 63.200 0.038 0.000 0.902 87 S HN 0.113 8.523 8.310 0.168 0.000 0.476 88 E N -0.014 120.234 120.200 0.081 0.000 2.952 88 E HA 0.038 4.412 4.350 0.039 0.000 0.347 88 E C -1.717 174.925 176.600 0.070 0.000 1.103 88 E CA 0.348 56.784 56.400 0.061 0.000 0.910 88 E CB 0.494 30.221 29.700 0.045 0.000 1.428 88 E HN -0.147 8.282 8.360 0.114 0.000 0.389 89 S N 2.327 118.054 115.700 0.045 0.000 2.775 89 S HA 0.263 4.754 4.470 0.034 0.000 0.277 89 S C -0.661 173.948 174.600 0.015 0.000 1.156 89 S CA 0.328 58.546 58.200 0.029 0.000 1.081 89 S CB 0.968 64.175 63.200 0.011 0.000 1.054 89 S HN -0.055 8.278 8.310 0.038 0.000 0.482 90 G N 3.467 112.276 108.800 0.014 0.000 4.190 90 G HA2 0.352 4.316 3.960 0.008 0.000 0.328 90 G HA3 0.352 4.317 3.960 0.009 0.000 0.328 90 G C -1.671 173.232 174.900 0.005 0.000 1.364 90 G CA -1.497 43.608 45.100 0.009 0.000 1.259 90 G HN 0.016 8.316 8.290 0.017 0.000 0.525 91 P HA 0.187 4.607 4.420 0.001 0.000 0.271 91 P C -0.398 176.902 177.300 0.000 0.000 1.216 91 P CA -0.749 62.351 63.100 0.000 0.000 0.776 91 P CB 1.132 32.830 31.700 -0.004 0.000 0.881 92 S N -0.101 115.599 115.700 0.000 0.000 2.402 92 S HA -0.106 4.364 4.470 0.001 0.000 0.229 92 S C 0.435 175.035 174.600 -0.001 0.000 1.021 92 S CA 1.311 59.511 58.200 0.000 0.000 0.974 92 S CB 0.235 63.435 63.200 0.000 0.000 0.800 92 S HN 0.208 8.518 8.310 0.000 0.000 0.484 93 S N 0.285 115.984 115.700 -0.002 0.000 2.756 93 S HA 0.174 4.643 4.470 -0.002 0.000 0.303 93 S C -1.384 173.214 174.600 -0.003 0.000 1.135 93 S CA -0.564 57.635 58.200 -0.002 0.000 1.066 93 S CB 0.616 63.814 63.200 -0.002 0.000 1.008 93 S HN -0.594 7.695 8.310 -0.002 0.020 0.482 94 G N 0.000 108.798 108.800 -0.003 0.000 5.446 94 G HA2 0.000 nan 3.960 nan 0.000 0.244 94 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 94 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 94 G HN 0.000 8.289 8.290 -0.002 0.000 0.925