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 1vb7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLTV DVAGPAPWGF RISGGRDFHT PIIVTKVTER GKAEAADLRP DATA SEQUENCE GDIIVAINGQ SAENMLHAEA QSKIRQSASP LRLQLDRSSG 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 3.957 3.960 -0.004 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 2 S N 0.175 115.872 115.700 -0.005 0.000 2.634 2 S HA 0.644 5.111 4.470 -0.005 0.000 0.261 2 S C -0.900 173.697 174.600 -0.006 0.000 1.271 2 S CA 0.262 58.459 58.200 -0.005 0.000 0.985 2 S CB 1.279 64.476 63.200 -0.005 0.000 0.968 2 S HN 0.424 8.731 8.310 -0.004 0.000 0.568 3 S N -1.479 114.217 115.700 -0.006 0.000 2.565 3 S HA 0.331 4.797 4.470 -0.007 0.000 0.274 3 S C -0.588 174.008 174.600 -0.008 0.000 1.144 3 S CA -0.352 57.843 58.200 -0.007 0.000 0.849 3 S CB 1.389 64.584 63.200 -0.008 0.000 1.103 3 S HN 0.467 8.773 8.310 -0.007 0.000 0.455 4 G N 2.302 111.097 108.800 -0.008 0.000 2.571 4 G HA2 0.025 3.980 3.960 -0.009 0.000 0.225 4 G HA3 0.025 3.980 3.960 -0.008 0.000 0.225 4 G C 0.443 175.337 174.900 -0.011 0.000 1.731 4 G CA 0.186 45.281 45.100 -0.009 0.000 0.858 4 G HN 0.320 8.606 8.290 -0.008 0.000 0.611 5 S N -0.600 115.094 115.700 -0.011 0.000 1.480 5 S HA -0.304 4.159 4.470 -0.012 0.000 0.244 5 S C -0.568 174.024 174.600 -0.014 0.000 0.702 5 S CA 1.392 59.585 58.200 -0.013 0.000 1.288 5 S CB -0.137 63.055 63.200 -0.014 0.000 1.411 5 S HN -0.023 8.281 8.310 -0.010 0.000 0.505 6 S N 1.617 117.308 115.700 -0.014 0.000 3.416 6 S HA -0.400 4.061 4.470 -0.016 0.000 0.534 6 S C -0.661 173.928 174.600 -0.019 0.000 0.664 6 S CA 1.184 59.375 58.200 -0.015 0.000 1.377 6 S CB -0.180 63.013 63.200 -0.013 0.000 1.037 6 S HN 0.039 8.278 8.310 -0.014 0.062 0.845 7 G N 0.935 109.721 108.800 -0.023 0.000 3.101 7 G HA2 -0.225 3.850 3.960 -0.031 0.000 0.672 7 G HA3 -0.225 3.718 3.960 -0.028 0.000 0.672 7 G C -2.643 172.238 174.900 -0.032 0.000 1.331 7 G CA -0.404 44.679 45.100 -0.028 0.000 0.925 7 G HN -0.185 8.092 8.290 -0.022 0.000 0.596 8 L N 1.024 122.224 121.223 -0.038 0.000 2.319 8 L HA 0.610 4.928 4.340 -0.036 0.000 0.267 8 L C -2.498 174.340 176.870 -0.054 0.000 1.011 8 L CA -2.305 52.510 54.840 -0.042 0.000 0.818 8 L CB 3.062 45.097 42.059 -0.039 0.000 1.316 8 L HN 0.475 8.680 8.230 -0.042 0.000 0.432 9 T N 3.723 118.245 114.554 -0.054 0.000 2.952 9 T HA 0.693 5.167 4.350 -0.079 -0.172 0.286 9 T C -1.559 173.097 174.700 -0.075 0.000 1.024 9 T CA -0.793 61.267 62.100 -0.067 0.000 1.029 9 T CB 1.295 70.129 68.868 -0.057 0.000 1.094 9 T HN 0.084 8.297 8.240 -0.046 0.000 0.515 10 V N 0.740 120.596 119.914 -0.097 0.000 3.078 10 V HA 0.309 4.382 4.120 -0.078 0.000 0.311 10 V C -3.057 172.974 176.094 -0.104 0.000 1.138 10 V CA -3.068 59.170 62.300 -0.102 0.000 1.007 10 V CB 3.051 34.792 31.823 -0.136 0.000 1.045 10 V HN 0.450 8.478 8.190 -0.111 0.095 0.432 11 D N 5.758 126.111 120.400 -0.078 0.000 2.438 11 D HA 0.226 4.947 4.640 -0.078 -0.127 0.257 11 D C -1.215 175.063 176.300 -0.037 0.000 1.148 11 D CA -0.997 52.968 54.000 -0.058 0.000 0.902 11 D CB 0.148 40.933 40.800 -0.025 0.000 1.062 11 D HN 0.135 8.467 8.370 -0.064 0.000 0.518 12 V N 1.566 121.436 119.914 -0.072 0.000 3.051 12 V HA -0.125 4.011 4.120 0.027 0.000 0.306 12 V C -0.415 175.775 176.094 0.159 0.000 1.083 12 V CA 0.311 62.618 62.300 0.011 0.000 1.104 12 V CB 0.954 32.715 31.823 -0.103 0.000 1.027 12 V HN -0.070 8.030 8.190 -0.150 0.000 0.483 13 A N 3.152 126.119 122.820 0.244 0.000 2.252 13 A HA 0.341 4.778 4.320 0.194 0.000 0.305 13 A C -1.074 176.734 177.584 0.373 0.000 1.097 13 A CA -0.532 51.650 52.037 0.241 0.000 0.849 13 A CB 1.849 20.936 19.000 0.144 0.000 1.142 13 A HN 0.188 8.479 8.150 0.234 0.000 0.499 14 G N -3.464 105.456 108.800 0.199 0.000 2.827 14 G HA2 0.370 4.255 3.960 -0.124 0.000 0.296 14 G HA3 0.370 4.362 3.960 0.054 0.000 0.296 14 G C -2.523 172.358 174.900 -0.030 0.000 1.362 14 G CA -1.223 43.894 45.100 0.029 0.000 0.809 14 G HN -0.217 8.158 8.290 0.142 0.000 0.522 15 P HA 0.077 4.353 4.420 -0.241 0.000 0.307 15 P C -0.453 176.562 177.300 -0.476 0.000 1.306 15 P CA -1.046 61.908 63.100 -0.242 0.000 0.742 15 P CB 0.947 32.546 31.700 -0.169 0.000 1.349 16 A N -0.943 121.458 122.820 -0.699 0.000 2.429 16 A HA -0.012 3.565 4.320 -1.238 0.000 0.242 16 A C -1.102 176.229 177.584 -0.421 0.000 1.088 16 A CA -0.952 50.576 52.037 -0.847 0.000 0.784 16 A CB -0.719 17.799 19.000 -0.804 0.000 1.038 16 A HN 0.122 7.918 8.150 -0.590 0.000 0.501 17 P HA 0.149 4.190 4.420 -0.632 0.000 0.277 17 P C -0.689 176.367 177.300 -0.408 0.000 1.276 17 P CA -0.916 61.925 63.100 -0.432 0.000 0.788 17 P CB 0.882 32.455 31.700 -0.211 0.000 1.114 18 W N -2.347 118.952 121.300 -0.001 0.000 2.601 18 W HA 0.122 4.862 4.660 0.134 0.000 0.292 18 W C 0.660 177.261 176.519 0.138 0.000 1.153 18 W CA 0.518 57.941 57.345 0.130 0.000 1.448 18 W CB 1.059 30.721 29.460 0.336 0.000 1.113 18 W HN 0.135 8.213 8.180 -0.170 0.000 0.548 19 G N -5.427 103.527 108.800 0.256 0.000 2.151 19 G HA2 -0.310 3.699 3.960 0.082 0.000 0.156 19 G HA3 -0.310 3.758 3.960 0.181 0.000 0.156 19 G C -2.378 172.672 174.900 0.249 0.000 1.017 19 G CA -0.272 44.934 45.100 0.178 0.000 0.686 19 G HN -0.138 8.227 8.290 0.125 0.000 0.503 20 F N -4.574 115.456 119.950 0.134 0.000 2.613 20 F HA 0.665 5.336 4.527 0.060 -0.107 0.310 20 F C -2.651 173.194 175.800 0.074 0.000 1.085 20 F CA -2.346 55.703 58.000 0.083 0.000 0.945 20 F CB 2.668 41.704 39.000 0.061 0.000 1.298 20 F HN -0.765 7.478 8.300 -0.096 0.000 0.455 21 R N -0.043 120.561 120.500 0.175 0.000 2.875 21 R HA 0.567 4.828 4.340 -0.131 0.000 0.251 21 R C -1.537 174.887 176.300 0.207 0.000 1.123 21 R CA -1.850 54.286 56.100 0.060 0.000 1.064 21 R CB 3.758 34.092 30.300 0.057 0.000 1.205 21 R HN 0.323 8.755 8.270 0.270 0.000 0.503 22 I N -7.786 112.847 120.570 0.104 0.000 3.279 22 I HA 0.935 5.356 4.170 0.124 -0.176 0.315 22 I C -1.527 174.660 176.117 0.117 0.000 1.187 22 I CA -1.943 59.413 61.300 0.094 0.000 0.953 22 I CB 4.030 42.063 38.000 0.054 0.000 1.279 22 I HN -0.028 8.217 8.210 0.058 0.000 0.465 23 S N -0.632 115.124 115.700 0.094 0.000 2.688 23 S HA 0.334 4.994 4.470 0.316 0.000 0.275 23 S C -0.731 173.920 174.600 0.086 0.000 1.175 23 S CA -1.623 56.645 58.200 0.114 0.000 0.818 23 S CB 2.833 66.022 63.200 -0.019 0.000 1.157 23 S HN 0.440 8.784 8.310 0.056 0.000 0.482 24 G N -0.045 108.710 108.800 -0.076 0.000 2.566 24 G HA2 -0.381 3.518 3.960 -0.102 0.000 0.280 24 G HA3 -0.381 3.616 3.960 0.061 0.000 0.280 24 G C -1.624 173.475 174.900 0.332 0.000 1.225 24 G CA 0.147 45.265 45.100 0.031 0.000 0.966 24 G HN 0.183 8.246 8.290 -0.378 0.000 0.560 25 G N -1.866 107.099 108.800 0.274 0.000 2.515 25 G HA2 -0.288 3.787 3.960 0.156 0.000 0.686 25 G HA3 -0.288 3.862 3.960 0.308 -0.006 0.686 25 G C -0.163 174.887 174.900 0.249 0.000 1.274 25 G CA -0.826 44.427 45.100 0.254 0.000 0.874 25 G HN -0.224 8.016 8.290 0.200 0.170 0.631 26 R N 0.682 121.266 120.500 0.140 0.000 2.154 26 R HA -0.375 3.974 4.340 0.013 0.000 0.248 26 R C 1.045 177.417 176.300 0.120 0.000 1.155 26 R CA 2.673 58.809 56.100 0.059 0.000 0.979 26 R CB -0.128 30.174 30.300 0.003 0.000 0.869 26 R HN 0.555 8.743 8.270 0.108 0.147 0.452 27 D N -2.836 117.663 120.400 0.166 0.000 2.092 27 D HA -0.180 4.496 4.640 0.060 0.000 0.193 27 D C 1.263 177.603 176.300 0.067 0.000 0.994 27 D CA 2.960 57.002 54.000 0.070 0.000 0.828 27 D CB -0.145 40.630 40.800 -0.043 0.000 0.963 27 D HN 0.024 8.493 8.370 0.194 0.017 0.450 28 F N -4.263 115.803 119.950 0.193 0.000 2.773 28 F HA 0.056 4.616 4.527 0.055 0.000 0.304 28 F C -0.111 175.819 175.800 0.218 0.000 1.129 28 F CA 0.112 58.191 58.000 0.132 0.000 1.378 28 F CB 0.480 39.530 39.000 0.082 0.000 1.095 28 F HN -0.512 8.037 8.300 0.547 0.079 0.565 29 H N -5.440 113.722 119.070 0.154 0.000 2.820 29 H HA -0.303 4.357 4.556 0.077 -0.057 0.295 29 H C -0.982 174.411 175.328 0.108 0.000 1.187 29 H CA 0.728 56.835 56.048 0.099 0.000 1.144 29 H CB -2.607 27.193 29.762 0.064 0.000 1.354 29 H HN -0.092 8.324 8.280 0.487 0.156 0.395 30 T N -2.752 111.951 114.554 0.248 0.000 2.916 30 T HA 0.491 4.917 4.350 0.127 0.000 0.292 30 T C -1.990 172.780 174.700 0.116 0.000 1.064 30 T CA -3.294 58.901 62.100 0.158 0.000 1.011 30 T CB 0.874 69.828 68.868 0.144 0.000 1.152 30 T HN -0.332 7.973 8.240 0.300 0.115 0.510 31 P HA 0.127 4.575 4.420 0.047 0.000 0.279 31 P C -0.972 176.354 177.300 0.044 0.000 1.239 31 P CA -0.827 62.301 63.100 0.047 0.000 0.789 31 P CB 0.867 32.583 31.700 0.026 0.000 0.933 32 I N 2.852 123.443 120.570 0.034 0.000 2.573 32 I HA -0.102 4.364 4.170 0.044 -0.270 0.295 32 I C -0.469 175.655 176.117 0.011 0.000 1.141 32 I CA 0.463 61.778 61.300 0.026 0.000 1.364 32 I CB -1.718 36.288 38.000 0.011 0.000 1.447 32 I HN 0.370 8.597 8.210 0.028 0.000 0.571 33 I N 7.807 128.388 120.570 0.019 0.000 2.525 33 I HA 0.455 4.835 4.170 -0.004 -0.211 0.301 33 I C -0.472 175.664 176.117 0.031 0.000 0.992 33 I CA -1.839 59.467 61.300 0.011 0.000 1.162 33 I CB 3.489 41.492 38.000 0.005 0.000 1.332 33 I HN -0.330 7.896 8.210 0.027 0.000 0.458 34 V N 4.814 124.744 119.914 0.027 0.000 2.530 34 V HA 0.072 4.477 4.120 0.128 -0.208 0.282 34 V C 0.920 177.049 176.094 0.059 0.000 1.048 34 V CA 0.752 63.095 62.300 0.071 0.000 0.997 34 V CB 0.693 32.541 31.823 0.042 0.000 0.987 34 V HN -0.227 7.964 8.190 0.000 0.000 0.477 35 T N 5.036 119.638 114.554 0.080 0.000 2.988 35 T HA -0.104 4.266 4.350 0.033 0.000 0.240 35 T C -0.539 174.195 174.700 0.056 0.000 1.014 35 T CA 1.776 63.907 62.100 0.052 0.000 1.155 35 T CB 0.617 69.513 68.868 0.046 0.000 0.872 35 T HN 0.282 8.473 8.240 0.114 0.118 0.440 36 K N 0.090 120.539 120.400 0.081 0.000 2.400 36 K HA 0.220 4.575 4.320 0.058 0.000 0.246 36 K C -2.444 174.226 176.600 0.118 0.000 0.995 36 K CA -1.169 55.164 56.287 0.077 0.000 0.840 36 K CB 2.831 35.367 32.500 0.059 0.000 1.293 36 K HN -0.596 7.718 8.250 0.105 0.000 0.445 37 V N 2.299 122.272 119.914 0.098 0.000 2.501 37 V HA 0.266 4.594 4.120 0.189 -0.095 0.277 37 V C -0.849 175.302 176.094 0.096 0.000 1.004 37 V CA -0.652 61.720 62.300 0.120 0.000 0.862 37 V CB 1.188 33.059 31.823 0.081 0.000 1.035 37 V HN 0.370 8.603 8.190 0.071 0.000 0.448 38 T N 8.880 123.500 114.554 0.111 0.000 2.800 38 T HA -0.261 4.125 4.350 0.061 0.000 0.283 38 T C -0.231 174.512 174.700 0.071 0.000 0.999 38 T CA 2.171 64.319 62.100 0.081 0.000 1.176 38 T CB 0.561 69.479 68.868 0.084 0.000 0.973 38 T HN 0.692 8.912 8.240 0.143 0.105 0.519 39 E N 4.645 124.875 120.200 0.050 0.000 2.409 39 E HA -0.325 4.051 4.350 0.042 0.000 0.257 39 E C 0.219 176.843 176.600 0.040 0.000 1.150 39 E CA 1.148 57.572 56.400 0.041 0.000 0.942 39 E CB 0.507 30.224 29.700 0.030 0.000 0.979 39 E HN 0.116 8.502 8.360 0.043 0.000 0.447 40 R N -2.670 117.851 120.500 0.035 0.000 3.591 40 R HA -0.401 3.957 4.340 0.030 0.000 0.268 40 R C -0.139 176.185 176.300 0.041 0.000 1.102 40 R CA 1.061 57.180 56.100 0.032 0.000 0.732 40 R CB -2.194 28.121 30.300 0.024 0.000 1.117 40 R HN 0.235 8.814 8.270 0.031 -0.290 0.472 41 G N -2.667 106.167 108.800 0.056 0.000 2.782 41 G HA2 0.308 4.304 3.960 0.060 0.000 0.201 41 G HA3 0.308 4.323 3.960 0.092 0.000 0.201 41 G C -0.564 174.390 174.900 0.089 0.000 1.374 41 G CA -0.785 44.360 45.100 0.074 0.000 1.039 41 G HN -0.655 7.647 8.290 0.059 0.024 0.576 42 K N -0.449 120.031 120.400 0.134 0.000 2.063 42 K HA -0.038 4.353 4.320 0.118 0.000 0.204 42 K C 1.971 178.664 176.600 0.155 0.000 1.039 42 K CA 2.068 58.451 56.287 0.160 0.000 0.957 42 K CB 0.438 33.077 32.500 0.232 0.000 0.764 42 K HN -0.489 7.857 8.250 0.160 0.000 0.447 43 A N 0.205 123.147 122.820 0.204 0.000 1.859 43 A HA -0.470 3.879 4.320 0.049 0.000 0.218 43 A C 1.634 179.242 177.584 0.040 0.000 1.242 43 A CA 3.456 55.555 52.037 0.104 0.000 0.661 43 A CB -1.064 18.021 19.000 0.142 0.000 0.842 43 A HN -0.561 7.765 8.150 0.293 0.000 0.455 44 E N -0.718 119.515 120.200 0.055 0.000 2.136 44 E HA -0.443 4.050 4.350 0.011 -0.137 0.202 44 E C 1.779 178.393 176.600 0.023 0.000 1.019 44 E CA 3.044 59.462 56.400 0.030 0.000 0.819 44 E CB -0.297 29.427 29.700 0.040 0.000 0.739 44 E HN 0.292 8.704 8.360 0.088 0.000 0.458 45 A N -1.409 121.434 122.820 0.040 0.000 1.884 45 A HA -0.203 4.133 4.320 0.027 0.000 0.219 45 A C 0.884 178.480 177.584 0.019 0.000 1.197 45 A CA 2.303 54.360 52.037 0.033 0.000 0.637 45 A CB -0.808 18.222 19.000 0.050 0.000 0.827 45 A HN -0.443 7.655 8.150 0.059 0.087 0.450 46 A N -2.275 120.553 122.820 0.015 0.000 1.822 46 A HA -0.174 4.145 4.320 -0.001 0.000 0.214 46 A C 0.211 177.780 177.584 -0.024 0.000 1.245 46 A CA 1.829 53.861 52.037 -0.008 0.000 0.608 46 A CB 1.038 20.023 19.000 -0.025 0.000 0.896 46 A HN -0.218 7.866 8.150 0.027 0.083 0.457 47 D N -4.485 115.889 120.400 -0.045 0.000 4.639 47 D HA -0.007 4.613 4.640 -0.033 0.000 0.187 47 D C -2.049 174.204 176.300 -0.078 0.000 1.274 47 D CA 0.211 54.182 54.000 -0.049 0.000 0.837 47 D CB 0.765 41.537 40.800 -0.047 0.000 1.427 47 D HN -0.156 8.178 8.370 -0.060 0.000 0.875 48 L N 0.683 121.850 121.223 -0.093 0.000 2.289 48 L HA 0.298 4.541 4.340 -0.161 0.000 0.285 48 L C -1.881 174.939 176.870 -0.084 0.000 1.049 48 L CA -0.597 54.157 54.840 -0.144 0.000 0.804 48 L CB 1.493 43.394 42.059 -0.264 0.000 1.195 48 L HN -0.680 7.508 8.230 -0.070 0.000 0.428 49 R N 4.800 125.252 120.500 -0.080 0.000 2.867 49 R HA 0.554 4.883 4.340 -0.018 0.000 0.268 49 R C -2.562 173.720 176.300 -0.029 0.000 1.014 49 R CA -3.192 52.885 56.100 -0.037 0.000 0.946 49 R CB 2.984 33.266 30.300 -0.029 0.000 1.208 49 R HN 0.127 8.536 8.270 -0.103 -0.201 0.477 50 P HA -0.131 4.375 4.420 0.020 -0.074 0.282 50 P C -0.458 176.842 177.300 -0.001 0.000 1.262 50 P CA 0.400 63.507 63.100 0.012 0.000 0.773 50 P CB -0.393 31.323 31.700 0.025 0.000 0.879 51 G N 5.973 114.771 108.800 -0.003 0.000 2.391 51 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.204 51 G HA3 -0.291 3.664 3.960 -0.008 0.000 0.204 51 G C -0.403 174.485 174.900 -0.019 0.000 1.012 51 G CA -0.274 44.821 45.100 -0.008 0.000 0.651 51 G HN 0.147 8.421 8.290 0.003 0.018 0.494 52 D N 2.891 123.271 120.400 -0.034 0.000 2.586 52 D HA -0.207 4.407 4.640 -0.042 0.000 0.234 52 D C -0.600 175.672 176.300 -0.048 0.000 1.132 52 D CA 2.384 56.354 54.000 -0.050 0.000 0.860 52 D CB 0.205 40.956 40.800 -0.081 0.000 1.159 52 D HN -0.486 7.797 8.370 -0.036 0.064 0.490 53 I N 4.359 124.905 120.570 -0.040 0.000 2.322 53 I HA -0.026 4.266 4.170 -0.024 -0.136 0.292 53 I C -0.019 176.071 176.117 -0.045 0.000 1.060 53 I CA -0.019 61.263 61.300 -0.031 0.000 1.309 53 I CB 0.301 38.290 38.000 -0.019 0.000 1.415 53 I HN 0.101 8.289 8.210 -0.037 0.000 0.492 54 I N 9.161 129.701 120.570 -0.050 0.000 2.494 54 I HA -0.241 4.016 4.170 -0.085 -0.139 0.289 54 I C 0.148 176.238 176.117 -0.044 0.000 1.106 54 I CA 1.490 62.751 61.300 -0.064 0.000 1.369 54 I CB -1.043 36.913 38.000 -0.072 0.000 1.410 54 I HN 0.776 8.859 8.210 -0.039 0.104 0.523 55 V N 7.748 127.633 119.914 -0.048 0.000 2.346 55 V HA -0.253 3.852 4.120 -0.026 0.000 0.244 55 V C -0.376 175.698 176.094 -0.034 0.000 1.037 55 V CA 2.503 64.782 62.300 -0.035 0.000 1.029 55 V CB 0.237 32.039 31.823 -0.035 0.000 0.663 55 V HN 1.151 9.182 8.190 -0.058 0.123 0.454 56 A N -4.284 118.508 122.820 -0.046 0.000 2.524 56 A HA 0.602 4.987 4.320 -0.033 -0.085 0.286 56 A C -2.143 175.405 177.584 -0.059 0.000 1.203 56 A CA -1.839 50.172 52.037 -0.043 0.000 0.736 56 A CB 3.601 22.578 19.000 -0.038 0.000 1.322 56 A HN -0.650 7.466 8.150 -0.057 0.000 0.424 57 I N -1.320 119.219 120.570 -0.052 0.000 2.493 57 I HA 0.119 4.232 4.170 -0.094 0.000 0.279 57 I C -0.329 175.754 176.117 -0.057 0.000 1.045 57 I CA -0.237 61.024 61.300 -0.065 0.000 1.106 57 I CB 1.730 39.701 38.000 -0.048 0.000 1.216 57 I HN 0.591 8.710 8.210 -0.039 0.067 0.459 58 N N 7.745 126.400 118.700 -0.074 0.000 2.909 58 N HA -0.305 4.421 4.740 -0.068 -0.027 0.242 58 N C -0.689 174.799 175.510 -0.038 0.000 0.975 58 N CA 1.637 54.654 53.050 -0.055 0.000 0.921 58 N CB -0.636 37.830 38.487 -0.035 0.000 1.112 58 N HN 1.285 9.513 8.380 -0.098 0.093 0.581 59 G N -6.021 102.755 108.800 -0.040 0.000 2.183 59 G HA2 -0.368 3.573 3.960 -0.032 0.000 0.168 59 G HA3 -0.368 3.578 3.960 -0.024 0.000 0.168 59 G C -1.739 173.147 174.900 -0.023 0.000 1.008 59 G CA -0.295 44.787 45.100 -0.030 0.000 0.677 59 G HN 0.204 8.469 8.290 -0.048 -0.004 0.498 60 Q N 1.093 120.879 119.800 -0.024 0.000 2.347 60 Q HA 0.162 4.494 4.340 -0.015 0.000 0.262 60 Q C -0.075 175.913 176.000 -0.020 0.000 0.980 60 Q CA -2.425 53.367 55.803 -0.018 0.000 0.867 60 Q CB 1.364 30.095 28.738 -0.012 0.000 1.242 60 Q HN -0.568 7.592 8.270 -0.030 0.092 0.453 61 S N 7.614 123.304 115.700 -0.017 0.000 2.593 61 S HA -0.376 4.192 4.470 -0.020 -0.110 0.303 61 S C -0.452 174.139 174.600 -0.015 0.000 1.267 61 S CA 2.137 60.327 58.200 -0.017 0.000 1.047 61 S CB 0.249 63.441 63.200 -0.014 0.000 0.777 61 S HN 0.683 8.983 8.310 -0.015 0.000 0.498 62 A N 3.994 126.804 122.820 -0.015 0.000 2.538 62 A HA 0.219 4.535 4.320 -0.006 0.000 0.269 62 A C 0.717 178.300 177.584 -0.002 0.000 1.231 62 A CA -0.524 51.507 52.037 -0.010 0.000 0.948 62 A CB 1.405 20.394 19.000 -0.017 0.000 1.110 62 A HN 1.101 9.137 8.150 -0.018 0.103 0.529 63 E N -0.161 120.036 120.200 -0.005 0.000 2.118 63 E HA -0.312 4.039 4.350 0.002 0.000 0.195 63 E C -0.633 175.966 176.600 -0.002 0.000 0.992 63 E CA 2.686 59.084 56.400 -0.003 0.000 0.804 63 E CB 0.115 29.810 29.700 -0.008 0.000 0.741 63 E HN -0.042 8.257 8.360 -0.009 0.055 0.458 64 N N -3.926 114.769 118.700 -0.008 0.000 2.914 64 N HA 0.101 4.828 4.740 -0.021 0.000 0.304 64 N C -1.440 174.070 175.510 0.000 0.000 1.727 64 N CA -1.200 51.841 53.050 -0.015 0.000 0.986 64 N CB -0.890 37.581 38.487 -0.027 0.000 1.297 64 N HN -0.197 8.176 8.380 -0.008 0.002 0.490 65 M N 0.868 120.479 119.600 0.018 0.000 2.190 65 M HA 0.237 4.730 4.480 0.022 0.000 0.312 65 M C -1.240 175.098 176.300 0.064 0.000 0.990 65 M CA -0.979 54.339 55.300 0.030 0.000 0.927 65 M CB 3.573 36.185 32.600 0.021 0.000 1.571 65 M HN -0.693 7.613 8.290 0.025 0.000 0.427 66 L N 3.528 124.793 121.223 0.069 0.000 2.467 66 L HA -0.051 4.463 4.340 0.144 -0.087 0.270 66 L C 0.965 177.930 176.870 0.158 0.000 1.205 66 L CA -0.302 54.608 54.840 0.117 0.000 0.828 66 L CB 0.560 42.670 42.059 0.085 0.000 1.101 66 L HN 0.530 8.790 8.230 0.049 0.000 0.479 67 H N 2.179 121.343 119.070 0.158 0.000 2.492 67 H HA -0.423 4.224 4.556 0.152 0.000 0.296 67 H C 1.146 176.543 175.328 0.115 0.000 1.095 67 H CA 4.295 60.447 56.048 0.174 0.000 1.281 67 H CB 0.240 30.184 29.762 0.303 0.000 1.374 67 H HN 0.760 9.271 8.280 0.384 0.000 0.545 68 A N -3.370 119.566 122.820 0.194 0.000 2.044 68 A HA -0.032 4.367 4.320 0.132 0.000 0.213 68 A C 1.656 179.280 177.584 0.067 0.000 1.169 68 A CA 1.893 54.005 52.037 0.124 0.000 0.724 68 A CB -0.365 18.702 19.000 0.113 0.000 0.840 68 A HN 0.375 8.604 8.150 0.196 0.038 0.463 69 E N 0.332 120.569 120.200 0.061 0.000 2.015 69 E HA -0.307 4.067 4.350 0.040 0.000 0.191 69 E C 2.071 178.688 176.600 0.027 0.000 0.991 69 E CA 3.069 59.494 56.400 0.041 0.000 0.802 69 E CB -0.126 29.597 29.700 0.038 0.000 0.759 69 E HN -0.047 8.215 8.360 0.080 0.147 0.447 70 A N -1.310 121.518 122.820 0.013 0.000 1.940 70 A HA -0.272 4.053 4.320 0.008 0.000 0.219 70 A C 2.419 180.005 177.584 0.003 0.000 1.176 70 A CA 3.395 55.432 52.037 -0.001 0.000 0.631 70 A CB -0.782 18.206 19.000 -0.020 0.000 0.814 70 A HN 0.314 8.476 8.150 0.019 0.000 0.446 71 Q N -2.015 117.771 119.800 -0.024 0.000 2.050 71 Q HA -0.306 4.022 4.340 -0.021 0.000 0.202 71 Q C 2.610 178.640 176.000 0.049 0.000 0.980 71 Q CA 2.734 58.532 55.803 -0.009 0.000 0.840 71 Q CB -0.653 28.072 28.738 -0.023 0.000 0.898 71 Q HN -0.362 7.880 8.270 -0.043 0.003 0.424 72 S N 0.288 116.017 115.700 0.048 0.000 2.335 72 S HA -0.304 4.203 4.470 0.063 0.000 0.216 72 S C 1.922 176.567 174.600 0.075 0.000 1.032 72 S CA 3.351 61.587 58.200 0.059 0.000 1.000 72 S CB -0.273 62.956 63.200 0.047 0.000 0.928 72 S HN -0.102 8.052 8.310 0.040 0.179 0.434 73 K N 1.143 121.577 120.400 0.058 0.000 2.032 73 K HA -0.329 4.023 4.320 0.055 0.000 0.218 73 K C 2.357 179.010 176.600 0.088 0.000 1.054 73 K CA 3.429 59.750 56.287 0.056 0.000 0.941 73 K CB -0.099 32.420 32.500 0.031 0.000 0.720 73 K HN 0.012 8.190 8.250 0.045 0.099 0.449 74 I N -0.858 119.767 120.570 0.092 0.000 2.076 74 I HA -0.597 3.597 4.170 0.040 0.000 0.237 74 I C 1.503 177.843 176.117 0.372 0.000 1.059 74 I CA 4.416 65.797 61.300 0.135 0.000 1.317 74 I CB 0.051 38.112 38.000 0.102 0.000 1.037 74 I HN -0.086 8.055 8.210 0.069 0.110 0.398 75 R N -1.600 119.107 120.500 0.345 0.000 2.140 75 R HA -0.421 4.184 4.340 0.442 0.000 0.250 75 R C 1.387 177.828 176.300 0.236 0.000 1.150 75 R CA 2.838 59.121 56.100 0.306 0.000 0.966 75 R CB 0.025 30.406 30.300 0.135 0.000 0.869 75 R HN -0.091 8.212 8.270 0.233 0.107 0.445 76 Q N -3.776 116.130 119.800 0.176 0.000 2.294 76 Q HA 0.112 4.519 4.340 0.111 0.000 0.256 76 Q C -0.585 175.509 176.000 0.157 0.000 0.907 76 Q CA -0.529 55.352 55.803 0.130 0.000 0.954 76 Q CB -0.260 28.526 28.738 0.082 0.000 1.102 76 Q HN 0.127 8.294 8.270 0.153 0.195 0.429 77 S N 1.136 116.997 115.700 0.269 0.000 2.530 77 S HA 0.109 4.671 4.470 0.154 0.000 0.322 77 S C -1.420 173.393 174.600 0.354 0.000 1.085 77 S CA -1.216 57.137 58.200 0.254 0.000 1.096 77 S CB 1.019 64.324 63.200 0.175 0.000 0.988 77 S HN -0.098 8.293 8.310 0.401 0.160 0.466 78 A N 5.978 128.925 122.820 0.212 0.000 2.366 78 A HA -0.003 4.428 4.320 0.185 0.000 0.250 78 A C -0.999 176.738 177.584 0.256 0.000 1.099 78 A CA -0.175 51.977 52.037 0.193 0.000 0.794 78 A CB 0.943 20.007 19.000 0.107 0.000 1.056 78 A HN 0.108 8.344 8.150 0.144 0.000 0.499 79 S N -1.615 114.213 115.700 0.213 0.000 2.525 79 S HA 0.283 5.009 4.470 0.280 -0.088 0.290 79 S C -1.581 173.090 174.600 0.117 0.000 1.152 79 S CA -2.804 55.525 58.200 0.216 0.000 1.072 79 S CB 0.416 63.740 63.200 0.206 0.000 1.027 79 S HN -0.205 8.195 8.310 0.151 0.000 0.500 80 P HA 0.159 4.773 4.420 0.164 -0.095 0.274 80 P C -1.909 175.436 177.300 0.074 0.000 1.246 80 P CA -0.636 62.527 63.100 0.104 0.000 0.795 80 P CB 1.123 32.855 31.700 0.054 0.000 1.006 81 L N 1.596 122.825 121.223 0.011 0.000 2.277 81 L HA 0.311 4.672 4.340 -0.068 -0.062 0.284 81 L C -1.101 175.656 176.870 -0.188 0.000 1.028 81 L CA -0.911 53.836 54.840 -0.156 0.000 0.835 81 L CB 1.197 42.914 42.059 -0.571 0.000 1.215 81 L HN 0.193 8.332 8.230 0.029 0.108 0.425 82 R N 6.932 127.358 120.500 -0.124 0.000 2.389 82 R HA 0.585 5.107 4.340 -0.115 -0.250 0.295 82 R C -1.065 175.144 176.300 -0.153 0.000 1.075 82 R CA -0.085 55.945 56.100 -0.116 0.000 1.005 82 R CB 1.125 31.383 30.300 -0.071 0.000 0.987 82 R HN 0.235 8.721 8.270 -0.083 -0.266 0.452 83 L N 3.134 124.258 121.223 -0.165 0.000 2.482 83 L HA 0.313 4.560 4.340 -0.154 0.000 0.269 83 L C -1.866 174.921 176.870 -0.138 0.000 0.967 83 L CA -0.994 53.739 54.840 -0.178 0.000 0.851 83 L CB 3.428 45.322 42.059 -0.275 0.000 1.242 83 L HN 0.468 8.607 8.230 -0.151 0.000 0.404 84 Q N 5.256 124.993 119.800 -0.105 0.000 2.337 84 Q HA 0.114 4.517 4.340 -0.080 -0.111 0.255 84 Q C -1.333 174.617 176.000 -0.083 0.000 0.997 84 Q CA -0.291 55.462 55.803 -0.082 0.000 0.925 84 Q CB 0.955 29.657 28.738 -0.060 0.000 1.212 84 Q HN 0.060 8.271 8.270 -0.098 0.000 0.436 85 L N 7.185 128.358 121.223 -0.083 0.000 2.322 85 L HA 0.530 5.008 4.340 -0.079 -0.186 0.279 85 L C -1.155 175.683 176.870 -0.054 0.000 1.036 85 L CA -1.422 53.372 54.840 -0.077 0.000 0.807 85 L CB 1.776 43.781 42.059 -0.091 0.000 1.226 85 L HN 1.261 9.332 8.230 -0.081 0.110 0.433 86 D N 2.369 122.742 120.400 -0.045 0.000 2.428 86 D HA 0.133 4.754 4.640 -0.032 0.000 0.221 86 D C -1.438 174.844 176.300 -0.030 0.000 1.123 86 D CA -0.252 53.728 54.000 -0.033 0.000 0.869 86 D CB 0.740 41.525 40.800 -0.025 0.000 1.032 86 D HN 0.523 8.748 8.370 -0.046 0.117 0.506 87 R N 5.443 125.925 120.500 -0.029 0.000 2.247 87 R HA 0.226 4.552 4.340 -0.024 0.000 0.329 87 R C -0.946 175.343 176.300 -0.019 0.000 1.014 87 R CA -0.100 55.985 56.100 -0.025 0.000 0.907 87 R CB 0.529 30.812 30.300 -0.028 0.000 1.146 87 R HN 0.044 8.297 8.270 -0.030 0.000 0.499 88 S N 5.276 120.967 115.700 -0.016 0.000 2.158 88 S HA 0.190 4.653 4.470 -0.013 0.000 0.160 88 S C -0.690 173.903 174.600 -0.010 0.000 1.693 88 S CA -0.159 58.033 58.200 -0.012 0.000 1.251 88 S CB -0.394 62.800 63.200 -0.011 0.000 1.153 88 S HN 0.444 8.744 8.310 -0.015 0.000 0.439 89 S N 3.150 118.844 115.700 -0.010 0.000 2.578 89 S HA 0.372 4.838 4.470 -0.008 0.000 0.301 89 S C -0.722 173.873 174.600 -0.007 0.000 1.091 89 S CA -0.355 57.840 58.200 -0.009 0.000 1.032 89 S CB 0.927 64.122 63.200 -0.009 0.000 1.064 89 S HN -0.025 8.278 8.310 -0.012 0.000 0.508 90 G N 0.842 109.638 108.800 -0.006 0.000 2.498 90 G HA2 0.302 4.259 3.960 -0.006 0.000 0.312 90 G HA3 0.302 4.260 3.960 -0.005 0.000 0.312 90 G C -2.747 172.150 174.900 -0.005 0.000 1.230 90 G CA -0.893 44.204 45.100 -0.005 0.000 0.968 90 G HN -0.019 8.268 8.290 -0.006 0.000 0.481 91 P HA 0.257 4.675 4.420 -0.004 0.000 0.278 91 P C -1.375 175.923 177.300 -0.003 0.000 1.238 91 P CA -0.360 62.737 63.100 -0.004 0.000 0.794 91 P CB 0.986 32.683 31.700 -0.004 0.000 0.955 92 S N 0.676 116.375 115.700 -0.003 0.000 2.579 92 S HA 0.316 4.784 4.470 -0.002 0.000 0.272 92 S C -1.502 173.097 174.600 -0.002 0.000 1.141 92 S CA -0.095 58.104 58.200 -0.002 0.000 0.843 92 S CB 0.909 64.108 63.200 -0.002 0.000 1.122 92 S HN 0.095 8.404 8.310 -0.003 0.000 0.468 93 S N 1.038 116.737 115.700 -0.002 0.000 2.535 93 S HA 0.685 5.154 4.470 -0.001 0.000 0.272 93 S C -1.567 173.032 174.600 -0.001 0.000 1.149 93 S CA -0.460 57.739 58.200 -0.001 0.000 0.888 93 S CB 1.471 64.670 63.200 -0.002 0.000 1.110 93 S HN 0.633 8.942 8.310 -0.002 0.000 0.463 94 G N 0.000 108.799 108.800 -0.001 0.000 5.446 94 G HA2 0.000 nan 3.960 nan 0.000 0.244 94 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 94 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 94 G HN 0.000 8.289 8.290 -0.001 0.000 0.925