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 1x44_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGIMV TKQLEDTTAY CGERVELECE VSEDDANVKW FKNGEEIIPG DATA SEQUENCE PKSRYRIRVE GKKHILIIEG ATKADAAEYS VMTTGGQSSA KLSVDLKSGP DATA SEQUENCE SSG 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 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.903 174.900 0.006 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 S N 3.292 118.996 115.700 0.006 0.000 3.036 2 S HA 0.086 4.561 4.470 0.008 0.000 0.301 2 S C -0.625 173.979 174.600 0.006 0.000 1.205 2 S CA -0.026 58.179 58.200 0.007 0.000 0.999 2 S CB -0.235 62.969 63.200 0.008 0.000 1.337 2 S HN 0.097 8.411 8.310 0.006 0.000 0.515 3 S N 6.192 121.895 115.700 0.006 0.000 2.539 3 S HA 0.239 4.712 4.470 0.004 0.000 0.235 3 S C -1.109 173.494 174.600 0.004 0.000 1.326 3 S CA 0.575 58.777 58.200 0.004 0.000 1.183 3 S CB 0.549 63.751 63.200 0.003 0.000 1.073 3 S HN 0.091 8.404 8.310 0.006 0.000 0.480 4 G N 1.813 110.616 108.800 0.004 0.000 2.660 4 G HA2 0.240 4.201 3.960 0.002 0.000 0.294 4 G HA3 0.240 4.202 3.960 0.004 0.000 0.294 4 G C -1.423 173.478 174.900 0.001 0.000 1.369 4 G CA -0.555 44.547 45.100 0.003 0.000 0.912 4 G HN -0.202 8.091 8.290 0.005 0.000 0.479 5 S N 0.808 116.508 115.700 -0.001 0.000 2.525 5 S HA -0.189 4.280 4.470 -0.002 0.000 0.282 5 S C 0.630 175.228 174.600 -0.002 0.000 1.324 5 S CA 0.346 58.544 58.200 -0.002 0.000 1.025 5 S CB 0.706 63.903 63.200 -0.005 0.000 0.820 5 S HN 0.139 8.448 8.310 -0.001 0.000 0.514 6 S N 1.967 117.665 115.700 -0.003 0.000 2.398 6 S HA -0.246 4.224 4.470 -0.000 0.000 0.220 6 S C 1.169 175.768 174.600 -0.003 0.000 1.038 6 S CA 1.620 59.819 58.200 -0.002 0.000 1.080 6 S CB 0.169 63.367 63.200 -0.003 0.000 1.039 6 S HN 0.125 8.432 8.310 -0.004 0.000 0.419 7 G N -1.026 107.770 108.800 -0.007 0.000 2.647 7 G HA2 -0.013 3.943 3.960 -0.008 0.000 0.271 7 G HA3 -0.013 3.939 3.960 -0.014 0.000 0.271 7 G C -1.125 173.769 174.900 -0.011 0.000 1.300 7 G CA -0.747 44.347 45.100 -0.010 0.000 0.997 7 G HN -0.405 7.880 8.290 -0.008 0.000 0.533 8 I N 0.231 120.790 120.570 -0.017 0.000 2.460 8 I HA 0.110 4.273 4.170 -0.012 0.000 0.298 8 I C -1.349 174.749 176.117 -0.031 0.000 0.989 8 I CA -0.576 60.712 61.300 -0.020 0.000 1.173 8 I CB 2.034 40.020 38.000 -0.024 0.000 1.338 8 I HN -0.348 7.940 8.210 -0.021 -0.091 0.456 9 M N 3.476 123.060 119.600 -0.027 0.000 2.311 9 M HA 0.243 4.700 4.480 -0.040 0.000 0.325 9 M C -1.023 175.256 176.300 -0.036 0.000 1.061 9 M CA -3.104 52.177 55.300 -0.032 0.000 0.957 9 M CB 2.024 34.611 32.600 -0.022 0.000 1.646 9 M HN 0.152 8.431 8.290 -0.018 0.000 0.434 10 V N 4.818 124.702 119.914 -0.050 0.000 2.364 10 V HA -0.120 4.089 4.120 -0.055 -0.122 0.252 10 V C 1.276 177.352 176.094 -0.029 0.000 1.075 10 V CA -0.025 62.243 62.300 -0.053 0.000 1.033 10 V CB -1.361 30.415 31.823 -0.080 0.000 1.116 10 V HN 0.410 8.567 8.190 -0.055 0.000 0.488 11 T N 5.122 119.668 114.554 -0.013 0.000 2.708 11 T HA -0.208 4.138 4.350 -0.005 0.000 0.266 11 T C 0.208 174.908 174.700 0.001 0.000 1.037 11 T CA 2.180 64.278 62.100 -0.003 0.000 1.146 11 T CB 0.575 69.448 68.868 0.007 0.000 0.865 11 T HN -0.452 7.782 8.240 -0.010 0.000 0.435 12 K N 2.726 123.129 120.400 0.006 0.000 2.316 12 K HA 0.202 4.529 4.320 0.011 0.000 0.267 12 K C -1.172 175.431 176.600 0.006 0.000 1.025 12 K CA -1.409 54.885 56.287 0.013 0.000 0.896 12 K CB 0.684 33.202 32.500 0.030 0.000 1.124 12 K HN -0.743 7.511 8.250 0.007 0.000 0.451 13 Q N 5.599 125.401 119.800 0.003 0.000 2.299 13 Q HA -0.061 4.267 4.340 -0.019 0.000 0.246 13 Q C 0.419 176.431 176.000 0.021 0.000 0.935 13 Q CA -0.308 55.494 55.803 -0.001 0.000 0.887 13 Q CB 0.863 29.599 28.738 -0.004 0.000 1.223 13 Q HN 0.354 8.627 8.270 0.005 0.000 0.439 14 L N 3.052 124.292 121.223 0.029 0.000 2.516 14 L HA -0.161 4.230 4.340 0.086 0.000 0.288 14 L C 0.401 177.304 176.870 0.056 0.000 1.246 14 L CA 0.775 55.656 54.840 0.068 0.000 0.844 14 L CB 0.407 42.528 42.059 0.102 0.000 1.106 14 L HN -0.261 7.973 8.230 0.007 0.000 0.509 15 E N 1.431 121.667 120.200 0.060 0.000 2.222 15 E HA 0.153 4.526 4.350 0.038 0.000 0.267 15 E C -1.144 175.483 176.600 0.044 0.000 0.884 15 E CA -1.514 54.912 56.400 0.043 0.000 0.764 15 E CB 2.096 31.815 29.700 0.033 0.000 1.169 15 E HN 0.127 8.530 8.360 0.072 0.000 0.413 16 D N 4.872 125.295 120.400 0.038 0.000 2.648 16 D HA -0.283 4.516 4.640 0.051 -0.128 0.229 16 D C -0.250 176.062 176.300 0.020 0.000 1.119 16 D CA 1.158 55.179 54.000 0.035 0.000 0.850 16 D CB 0.317 41.132 40.800 0.025 0.000 1.169 16 D HN 0.184 8.573 8.370 0.033 0.000 0.489 17 T N 7.630 122.196 114.554 0.019 0.000 2.824 17 T HA 0.253 4.593 4.350 -0.017 0.000 0.282 17 T C -1.343 173.340 174.700 -0.028 0.000 0.993 17 T CA -0.569 61.526 62.100 -0.009 0.000 0.967 17 T CB 2.709 71.568 68.868 -0.015 0.000 0.960 17 T HN -0.061 8.201 8.240 0.038 0.000 0.441 18 T N 8.668 123.183 114.554 -0.066 0.000 2.842 18 T HA 0.446 4.913 4.350 -0.082 -0.166 0.308 18 T C -1.353 173.226 174.700 -0.202 0.000 1.041 18 T CA -0.373 61.659 62.100 -0.113 0.000 0.964 18 T CB 0.288 69.084 68.868 -0.121 0.000 0.972 18 T HN 0.352 8.552 8.240 -0.067 0.000 0.460 19 A N 7.450 130.160 122.820 -0.184 0.000 2.313 19 A HA 0.352 4.490 4.320 -0.303 0.000 0.323 19 A C -2.651 174.785 177.584 -0.247 0.000 1.133 19 A CA -1.829 50.076 52.037 -0.220 0.000 0.847 19 A CB 2.520 21.467 19.000 -0.089 0.000 1.308 19 A HN 0.083 8.164 8.150 -0.115 0.000 0.475 20 Y N -3.332 116.968 120.300 0.000 0.000 2.418 20 Y HA 0.533 5.246 4.550 0.006 -0.160 0.327 20 Y C 1.217 177.117 175.900 0.000 0.000 1.309 20 Y CA -1.255 56.846 58.100 0.002 0.000 1.423 20 Y CB 2.177 40.636 38.460 -0.002 0.000 1.423 20 Y HN 0.132 8.407 8.280 -0.008 0.000 0.532 21 C N -0.039 119.385 119.300 0.207 0.000 2.629 21 C HA 0.005 4.735 4.460 0.081 -0.221 0.410 21 C C 1.518 176.550 174.990 0.070 0.000 1.339 21 C CA -0.659 58.420 59.018 0.101 0.000 1.810 21 C CB -0.405 27.380 27.740 0.075 0.000 2.549 21 C HN -0.090 8.299 8.230 0.265 0.000 0.589 22 G N 7.233 116.057 108.800 0.040 0.000 2.234 22 G HA2 -0.377 3.583 3.960 0.001 0.000 0.260 22 G HA3 -0.377 3.591 3.960 0.014 0.000 0.260 22 G C 0.036 174.945 174.900 0.016 0.000 0.987 22 G CA 0.754 45.864 45.100 0.017 0.000 0.625 22 G HN 0.701 8.879 8.290 0.036 0.133 0.532 23 E N 0.916 121.143 120.200 0.045 0.000 2.410 23 E HA -0.067 4.305 4.350 0.036 0.000 0.255 23 E C -1.017 175.581 176.600 -0.004 0.000 1.194 23 E CA -0.440 55.985 56.400 0.041 0.000 0.955 23 E CB 0.814 30.570 29.700 0.094 0.000 0.988 23 E HN -0.624 7.666 8.360 0.074 0.114 0.461 24 R N 0.885 121.375 120.500 -0.016 0.000 2.207 24 R HA 0.382 4.861 4.340 -0.064 -0.177 0.334 24 R C -0.128 176.136 176.300 -0.059 0.000 1.013 24 R CA -0.780 55.291 56.100 -0.048 0.000 0.858 24 R CB 0.858 31.129 30.300 -0.048 0.000 1.094 24 R HN 0.241 8.510 8.270 -0.000 0.000 0.457 25 V N 8.005 127.866 119.914 -0.088 0.000 2.481 25 V HA 0.131 4.200 4.120 -0.084 0.000 0.286 25 V C -1.316 174.699 176.094 -0.132 0.000 1.042 25 V CA -0.447 61.789 62.300 -0.107 0.000 0.928 25 V CB 1.682 33.425 31.823 -0.133 0.000 0.986 25 V HN -0.090 8.040 8.190 -0.100 0.000 0.462 26 E N 5.803 125.935 120.200 -0.113 0.000 2.244 26 E HA 0.288 4.686 4.350 -0.157 -0.142 0.260 26 E C -1.228 175.318 176.600 -0.091 0.000 0.884 26 E CA -1.292 55.039 56.400 -0.115 0.000 0.777 26 E CB 2.570 32.224 29.700 -0.076 0.000 1.197 26 E HN 0.277 8.582 8.360 -0.091 0.000 0.416 27 L N 5.096 126.245 121.223 -0.123 0.000 2.277 27 L HA 0.362 4.720 4.340 0.030 0.000 0.284 27 L C -1.153 175.786 176.870 0.115 0.000 1.028 27 L CA -0.931 53.910 54.840 0.001 0.000 0.835 27 L CB 1.159 43.242 42.059 0.040 0.000 1.215 27 L HN 0.411 8.394 8.230 -0.219 0.116 0.425 28 E N 5.284 125.564 120.200 0.134 0.000 2.248 28 E HA 0.968 5.664 4.350 0.202 -0.225 0.272 28 E C -0.335 176.390 176.600 0.210 0.000 1.008 28 E CA -1.477 55.024 56.400 0.169 0.000 0.856 28 E CB 3.031 32.786 29.700 0.092 0.000 1.120 28 E HN 0.371 8.787 8.360 0.093 0.000 0.397 29 C N -0.216 119.218 119.300 0.224 0.000 3.306 29 C HA 0.328 4.853 4.460 0.108 0.000 0.335 29 C C -2.310 172.765 174.990 0.141 0.000 1.382 29 C CA -2.051 57.059 59.018 0.153 0.000 1.254 29 C CB 3.676 31.483 27.740 0.112 0.000 1.555 29 C HN 0.563 8.941 8.230 0.247 0.000 0.463 30 E N -0.911 119.338 120.200 0.081 0.000 2.343 30 E HA 0.842 5.425 4.350 0.128 -0.156 0.270 30 E C -0.701 175.923 176.600 0.040 0.000 0.895 30 E CA -1.265 55.183 56.400 0.081 0.000 0.767 30 E CB 4.351 34.086 29.700 0.059 0.000 1.248 30 E HN -0.280 8.109 8.360 0.049 0.000 0.440 31 V N -1.401 118.545 119.914 0.054 0.000 3.145 31 V HA 0.574 4.798 4.120 -0.013 -0.112 0.311 31 V C -0.812 175.296 176.094 0.023 0.000 1.238 31 V CA -3.261 59.048 62.300 0.016 0.000 1.066 31 V CB 2.625 34.451 31.823 0.005 0.000 1.144 31 V HN 0.452 8.697 8.190 0.090 0.000 0.465 32 S N -0.342 115.364 115.700 0.010 0.000 2.406 32 S HA -0.264 4.214 4.470 0.012 0.000 0.224 32 S C -0.382 174.230 174.600 0.020 0.000 1.030 32 S CA 2.027 60.234 58.200 0.011 0.000 0.958 32 S CB 0.578 63.779 63.200 0.001 0.000 0.811 32 S HN 0.032 8.340 8.310 -0.003 0.000 0.489 33 E N -0.913 119.303 120.200 0.027 0.000 2.250 33 E HA 0.004 4.370 4.350 0.027 0.000 0.265 33 E C -1.934 174.698 176.600 0.055 0.000 1.033 33 E CA -0.691 55.730 56.400 0.035 0.000 0.888 33 E CB 1.883 31.602 29.700 0.032 0.000 1.151 33 E HN -0.556 7.817 8.360 0.023 0.000 0.412 34 D N -0.730 119.699 120.400 0.047 0.000 2.332 34 D HA -0.115 4.646 4.640 0.058 -0.086 0.252 34 D C -0.143 176.190 176.300 0.056 0.000 1.050 34 D CA -0.360 53.669 54.000 0.049 0.000 0.970 34 D CB 1.993 42.811 40.800 0.029 0.000 1.141 34 D HN -0.061 8.331 8.370 0.037 0.000 0.485 35 D N 0.252 120.676 120.400 0.040 0.000 2.755 35 D HA -0.507 4.126 4.640 -0.013 0.000 0.228 35 D C -1.281 175.065 176.300 0.076 0.000 1.172 35 D CA 0.953 54.969 54.000 0.027 0.000 0.630 35 D CB -0.519 40.290 40.800 0.015 0.000 1.040 35 D HN 0.050 8.435 8.370 0.025 0.000 0.418 36 A N -1.038 121.876 122.820 0.158 0.000 2.267 36 A HA -0.149 4.239 4.320 0.113 0.000 0.271 36 A C -0.887 176.863 177.584 0.275 0.000 1.131 36 A CA -0.289 51.860 52.037 0.187 0.000 0.818 36 A CB 1.063 20.163 19.000 0.167 0.000 1.118 36 A HN -0.009 8.234 8.150 0.185 0.019 0.501 37 N N -0.688 118.121 118.700 0.182 0.000 2.746 37 N HA 0.103 5.054 4.740 0.351 0.000 0.250 37 N C -0.872 174.674 175.510 0.060 0.000 1.146 37 N CA -0.870 52.295 53.050 0.191 0.000 0.828 37 N CB 0.303 38.859 38.487 0.115 0.000 1.158 37 N HN 0.039 8.482 8.380 0.105 0.000 0.519 38 V N -1.619 118.252 119.914 -0.073 0.000 3.133 38 V HA 0.079 4.076 4.120 -0.205 0.000 0.305 38 V C -0.790 175.220 176.094 -0.139 0.000 1.084 38 V CA -0.743 61.397 62.300 -0.267 0.000 1.089 38 V CB 0.910 32.323 31.823 -0.683 0.000 1.073 38 V HN -0.043 8.132 8.190 -0.024 0.000 0.477 39 K N 3.223 123.518 120.400 -0.176 0.000 2.367 39 K HA 0.302 4.548 4.320 -0.123 0.000 0.263 39 K C -1.012 175.398 176.600 -0.317 0.000 1.000 39 K CA -1.187 55.001 56.287 -0.165 0.000 0.891 39 K CB 1.794 34.317 32.500 0.038 0.000 1.117 39 K HN 0.226 8.258 8.250 -0.181 0.110 0.443 40 W N 3.963 125.058 121.300 -0.342 0.000 2.322 40 W HA -0.039 4.621 4.660 -0.001 0.000 0.307 40 W C -0.789 175.437 176.519 -0.488 0.000 1.220 40 W CA -0.242 56.973 57.345 -0.217 0.000 1.210 40 W CB 0.701 30.098 29.460 -0.105 0.000 1.223 40 W HN 0.630 8.873 8.180 0.104 0.000 0.511 41 F N 2.196 122.233 119.950 0.146 0.000 2.520 41 F HA 0.687 5.334 4.527 0.005 -0.117 0.322 41 F C -1.034 174.748 175.800 -0.030 0.000 1.103 41 F CA -1.706 56.310 58.000 0.027 0.000 0.926 41 F CB 4.088 43.075 39.000 -0.021 0.000 1.154 41 F HN 1.007 9.448 8.300 0.412 0.106 0.453 42 K N 2.352 122.746 120.400 -0.010 0.000 2.299 42 K HA 0.153 4.161 4.320 -0.521 0.000 0.268 42 K C -0.168 176.323 176.600 -0.182 0.000 1.075 42 K CA -0.288 55.820 56.287 -0.299 0.000 0.936 42 K CB 0.435 32.693 32.500 -0.402 0.000 1.228 42 K HN 0.552 8.717 8.250 -0.005 0.081 0.454 43 N N 6.640 125.239 118.700 -0.168 0.000 2.747 43 N HA -0.339 4.404 4.740 -0.082 -0.052 0.249 43 N C -0.531 174.954 175.510 -0.041 0.000 1.107 43 N CA 1.310 54.303 53.050 -0.094 0.000 0.707 43 N CB -1.598 36.829 38.487 -0.100 0.000 1.054 43 N HN 1.084 9.344 8.380 -0.200 0.000 0.555 44 G N -5.272 103.525 108.800 -0.006 0.000 2.279 44 G HA2 -0.441 3.473 3.960 -0.078 0.000 0.223 44 G HA3 -0.441 3.496 3.960 -0.039 0.000 0.223 44 G C -0.959 173.987 174.900 0.075 0.000 1.015 44 G CA -0.018 45.072 45.100 -0.016 0.000 0.621 44 G HN 0.459 8.740 8.290 0.022 0.023 0.506 45 E N 1.721 121.978 120.200 0.096 0.000 2.366 45 E HA -0.047 4.379 4.350 0.127 0.000 0.266 45 E C -1.306 175.445 176.600 0.251 0.000 1.051 45 E CA -0.465 56.011 56.400 0.128 0.000 0.884 45 E CB 1.229 30.949 29.700 0.033 0.000 1.006 45 E HN -0.508 7.695 8.360 0.036 0.179 0.417 46 E N 3.010 123.345 120.200 0.225 0.000 2.229 46 E HA -0.011 4.169 4.350 -0.284 0.000 0.283 46 E C -0.411 176.099 176.600 -0.150 0.000 1.030 46 E CA -0.496 55.900 56.400 -0.006 0.000 0.836 46 E CB 0.627 30.377 29.700 0.084 0.000 1.068 46 E HN 0.135 8.603 8.360 0.179 0.000 0.401 47 I N 7.154 127.549 120.570 -0.293 0.000 2.519 47 I HA -0.085 3.956 4.170 -0.215 0.000 0.287 47 I C -0.991 175.036 176.117 -0.149 0.000 1.047 47 I CA 0.569 61.723 61.300 -0.244 0.000 1.381 47 I CB 0.889 38.683 38.000 -0.344 0.000 1.417 47 I HN -0.279 7.646 8.210 -0.475 0.000 0.540 48 I N 5.415 125.943 120.570 -0.069 0.000 2.623 48 I HA 0.362 4.513 4.170 -0.031 0.000 0.275 48 I C -2.128 174.005 176.117 0.027 0.000 1.108 48 I CA -3.150 58.138 61.300 -0.019 0.000 1.120 48 I CB 0.074 38.071 38.000 -0.005 0.000 1.249 48 I HN 0.110 8.287 8.210 -0.056 0.000 0.500 49 P HA 0.169 4.646 4.420 0.094 0.000 0.296 49 P C -0.537 176.783 177.300 0.034 0.000 1.295 49 P CA -0.680 62.453 63.100 0.055 0.000 0.754 49 P CB 0.913 32.636 31.700 0.039 0.000 1.311 50 G N -3.065 105.751 108.800 0.025 0.000 2.350 50 G HA2 -0.044 3.924 3.960 0.012 0.000 0.282 50 G HA3 -0.044 3.927 3.960 0.017 0.000 0.282 50 G C -2.178 172.727 174.900 0.008 0.000 1.314 50 G CA 0.119 45.228 45.100 0.016 0.000 0.915 50 G HN -0.116 8.189 8.290 0.024 0.000 0.499 51 P HA 0.104 4.523 4.420 -0.003 0.000 0.226 51 P C -0.399 176.901 177.300 -0.001 0.000 1.153 51 P CA 1.109 64.209 63.100 0.000 0.000 0.777 51 P CB 0.627 32.328 31.700 0.001 0.000 0.794 52 K N -1.194 119.208 120.400 0.004 0.000 3.271 52 K HA 0.274 4.592 4.320 -0.003 0.000 0.192 52 K C -1.160 175.446 176.600 0.009 0.000 1.108 52 K CA -0.363 55.925 56.287 0.003 0.000 0.902 52 K CB 0.676 33.179 32.500 0.005 0.000 0.889 52 K HN 0.091 8.301 8.250 0.009 0.046 0.520 53 S N -0.920 114.786 115.700 0.010 0.000 2.671 53 S HA 0.153 4.643 4.470 0.033 0.000 0.299 53 S C -0.032 174.561 174.600 -0.013 0.000 1.116 53 S CA -0.728 57.488 58.200 0.026 0.000 0.912 53 S CB 2.795 66.032 63.200 0.063 0.000 1.130 53 S HN -0.499 7.813 8.310 0.002 0.000 0.501 54 R N 1.996 122.472 120.500 -0.039 0.000 2.105 54 R HA 0.045 4.292 4.340 -0.156 0.000 0.214 54 R C -0.217 175.919 176.300 -0.275 0.000 1.091 54 R CA 1.698 57.675 56.100 -0.205 0.000 1.007 54 R CB 0.932 31.016 30.300 -0.359 0.000 0.912 54 R HN 0.380 8.672 8.270 0.036 0.000 0.450 55 Y N -2.500 117.774 120.300 -0.044 0.000 2.319 55 Y HA 0.237 4.888 4.550 -0.107 -0.165 0.328 55 Y C -0.411 175.427 175.900 -0.104 0.000 1.133 55 Y CA 0.242 58.291 58.100 -0.085 0.000 1.265 55 Y CB 0.476 38.894 38.460 -0.071 0.000 1.218 55 Y HN -0.428 7.943 8.280 0.152 0.000 0.508 56 R N 0.217 120.709 120.500 -0.013 0.000 2.468 56 R HA 0.362 4.687 4.340 -0.025 0.000 0.302 56 R C -1.482 174.746 176.300 -0.121 0.000 1.041 56 R CA -1.267 54.800 56.100 -0.055 0.000 0.899 56 R CB 1.846 32.108 30.300 -0.064 0.000 1.167 56 R HN -0.067 8.174 8.270 -0.048 0.000 0.483 57 I N 4.873 125.378 120.570 -0.108 0.000 2.396 57 I HA -0.061 3.942 4.170 -0.279 0.000 0.289 57 I C -0.239 175.849 176.117 -0.048 0.000 1.056 57 I CA 0.205 61.427 61.300 -0.130 0.000 1.365 57 I CB 0.311 38.295 38.000 -0.027 0.000 1.407 57 I HN 0.430 8.606 8.210 -0.057 0.000 0.509 58 R N 9.071 129.537 120.500 -0.058 0.000 2.562 58 R HA 0.397 4.710 4.340 -0.045 0.000 0.298 58 R C -2.194 174.057 176.300 -0.082 0.000 0.961 58 R CA -1.387 54.681 56.100 -0.053 0.000 0.881 58 R CB 3.204 33.468 30.300 -0.060 0.000 1.159 58 R HN -0.028 8.186 8.270 -0.094 0.000 0.450 59 V N 5.940 125.772 119.914 -0.136 0.000 2.384 59 V HA 0.173 3.997 4.120 -0.493 0.000 0.287 59 V C -0.835 175.159 176.094 -0.167 0.000 1.020 59 V CA -0.229 61.898 62.300 -0.288 0.000 0.850 59 V CB 1.525 33.172 31.823 -0.293 0.000 0.987 59 V HN 0.367 8.503 8.190 -0.091 0.000 0.436 60 E N 8.236 128.345 120.200 -0.151 0.000 2.267 60 E HA 0.282 4.596 4.350 -0.061 0.000 0.248 60 E C 0.063 176.635 176.600 -0.046 0.000 0.899 60 E CA -1.837 54.522 56.400 -0.069 0.000 0.764 60 E CB 1.215 30.893 29.700 -0.036 0.000 1.227 60 E HN 0.393 8.632 8.360 -0.200 0.000 0.421 61 G N 5.793 114.571 108.800 -0.036 0.000 2.677 61 G HA2 -0.537 3.418 3.960 -0.008 0.000 0.321 61 G HA3 -0.537 3.422 3.960 -0.001 0.000 0.321 61 G C -0.222 174.681 174.900 0.005 0.000 1.181 61 G CA 1.956 47.050 45.100 -0.010 0.000 0.965 61 G HN 0.517 8.782 8.290 -0.042 0.000 0.548 62 K N 3.825 124.244 120.400 0.031 0.000 2.537 62 K HA 0.338 4.708 4.320 0.084 0.000 0.206 62 K C -1.784 174.886 176.600 0.116 0.000 1.041 62 K CA -1.277 55.051 56.287 0.070 0.000 1.090 62 K CB 0.372 32.904 32.500 0.054 0.000 0.833 62 K HN -0.080 8.186 8.250 0.027 0.000 0.493 63 K N -1.303 119.160 120.400 0.105 0.000 2.468 63 K HA 0.661 5.241 4.320 0.232 -0.121 0.252 63 K C -2.072 174.625 176.600 0.162 0.000 0.932 63 K CA -1.064 55.322 56.287 0.166 0.000 0.794 63 K CB 3.397 35.958 32.500 0.101 0.000 1.241 63 K HN -0.021 8.071 8.250 0.039 0.181 0.428 64 H N 2.382 121.547 119.070 0.158 0.000 2.567 64 H HA 0.751 5.554 4.556 0.175 -0.142 0.345 64 H C -1.138 174.340 175.328 0.251 0.000 1.169 64 H CA -1.176 55.021 56.048 0.249 0.000 1.227 64 H CB 4.129 34.150 29.762 0.431 0.000 1.607 64 H HN 0.343 8.795 8.280 0.455 0.100 0.534 65 I N -0.110 120.593 120.570 0.222 0.000 2.531 65 I HA 0.272 4.731 4.170 0.074 -0.245 0.283 65 I C -1.689 174.273 176.117 -0.257 0.000 1.083 65 I CA -0.578 60.732 61.300 0.016 0.000 1.071 65 I CB 2.029 40.021 38.000 -0.014 0.000 1.210 65 I HN 0.505 8.821 8.210 0.177 0.000 0.450 66 L N 8.817 129.660 121.223 -0.632 0.000 2.282 66 L HA 0.437 4.305 4.340 -0.786 0.000 0.287 66 L C -1.937 174.648 176.870 -0.476 0.000 1.075 66 L CA -0.925 53.359 54.840 -0.927 0.000 0.839 66 L CB 1.210 42.093 42.059 -1.959 0.000 1.219 66 L HN 0.753 8.551 8.230 -0.555 0.099 0.434 67 I N 8.133 128.522 120.570 -0.301 0.000 2.499 67 I HA 0.746 5.021 4.170 -0.201 -0.225 0.296 67 I C -1.902 174.107 176.117 -0.180 0.000 0.992 67 I CA -2.489 58.689 61.300 -0.202 0.000 1.297 67 I CB 2.750 40.663 38.000 -0.145 0.000 1.410 67 I HN -0.286 7.753 8.210 -0.286 0.000 0.507 68 I N 7.604 128.064 120.570 -0.184 0.000 2.439 68 I HA 0.225 4.204 4.170 -0.319 0.000 0.283 68 I C -1.633 174.361 176.117 -0.205 0.000 1.023 68 I CA -1.161 59.995 61.300 -0.239 0.000 1.100 68 I CB 1.670 39.540 38.000 -0.218 0.000 1.238 68 I HN 0.821 8.930 8.210 -0.169 0.000 0.445 69 E N 8.716 128.781 120.200 -0.225 0.000 2.104 69 E HA -0.035 4.244 4.350 -0.118 0.000 0.278 69 E C -0.312 176.201 176.600 -0.144 0.000 1.127 69 E CA 0.162 56.468 56.400 -0.155 0.000 0.897 69 E CB 0.206 29.824 29.700 -0.136 0.000 1.043 69 E HN -0.283 7.907 8.360 -0.284 0.000 0.410 70 G N 2.820 111.562 108.800 -0.096 0.000 2.788 70 G HA2 -0.393 3.668 3.960 -0.042 0.000 0.249 70 G HA3 -0.393 3.527 3.960 -0.067 0.000 0.249 70 G C -1.470 173.393 174.900 -0.061 0.000 1.008 70 G CA -0.385 44.675 45.100 -0.066 0.000 1.220 70 G HN -0.040 8.200 8.290 -0.083 0.000 0.506 71 A N 6.239 129.039 122.820 -0.033 0.000 2.527 71 A HA 0.233 4.680 4.320 -0.010 -0.133 0.313 71 A C -0.771 176.827 177.584 0.024 0.000 1.410 71 A CA -1.000 51.033 52.037 -0.006 0.000 1.060 71 A CB 0.395 19.393 19.000 -0.004 0.000 1.137 71 A HN 0.484 8.429 8.150 -0.025 0.190 0.542 72 T N 5.858 120.428 114.554 0.028 0.000 2.862 72 T HA 0.133 4.505 4.350 0.037 0.000 0.276 72 T C 0.489 175.220 174.700 0.052 0.000 0.974 72 T CA -1.382 60.740 62.100 0.036 0.000 0.966 72 T CB 1.271 70.154 68.868 0.026 0.000 1.072 72 T HN 0.079 8.671 8.240 0.021 -0.339 0.538 73 K N -0.155 120.273 120.400 0.048 0.000 2.442 73 K HA -0.257 4.096 4.320 0.054 0.000 0.200 73 K C 1.365 177.997 176.600 0.055 0.000 1.045 73 K CA 2.524 58.842 56.287 0.050 0.000 0.937 73 K CB -0.523 32.002 32.500 0.041 0.000 0.757 73 K HN 0.440 8.715 8.250 0.042 0.000 0.474 74 A N -2.982 119.873 122.820 0.058 0.000 1.943 74 A HA -0.032 4.321 4.320 0.054 0.000 0.213 74 A C 1.542 179.185 177.584 0.099 0.000 1.181 74 A CA 1.947 54.023 52.037 0.064 0.000 0.653 74 A CB 0.183 19.217 19.000 0.056 0.000 0.833 74 A HN -0.264 7.840 8.150 0.053 0.078 0.451 75 D N 0.986 121.460 120.400 0.123 0.000 2.182 75 D HA -0.278 4.529 4.640 0.278 0.000 0.201 75 D C 0.047 176.514 176.300 0.278 0.000 0.986 75 D CA 3.150 57.281 54.000 0.218 0.000 0.847 75 D CB 0.135 41.031 40.800 0.160 0.000 0.942 75 D HN -0.424 7.906 8.370 0.092 0.095 0.467 76 A N -0.828 122.098 122.820 0.177 0.000 2.618 76 A HA -0.169 4.361 4.320 0.225 -0.075 0.293 76 A C -1.669 175.996 177.584 0.135 0.000 1.413 76 A CA 0.742 52.881 52.037 0.169 0.000 1.074 76 A CB -1.330 17.729 19.000 0.098 0.000 1.087 76 A HN -0.812 7.389 8.150 0.127 0.026 0.553 77 A N 3.484 126.405 122.820 0.169 0.000 2.583 77 A HA 0.318 4.643 4.320 0.008 0.000 0.289 77 A C -1.857 175.717 177.584 -0.017 0.000 1.151 77 A CA -0.995 51.032 52.037 -0.018 0.000 0.695 77 A CB 2.788 21.675 19.000 -0.188 0.000 1.290 77 A HN -0.530 7.856 8.150 0.393 0.000 0.419 78 E N 1.321 121.482 120.200 -0.066 0.000 2.029 78 E HA 0.242 4.874 4.350 0.105 -0.219 0.276 78 E C -0.892 175.685 176.600 -0.039 0.000 1.163 78 E CA -1.092 55.312 56.400 0.008 0.000 0.909 78 E CB 0.401 30.102 29.700 0.001 0.000 1.046 78 E HN -0.019 8.579 8.360 -0.082 -0.287 0.406 79 Y N 7.549 127.914 120.300 0.108 0.000 2.404 79 Y HA 0.353 5.170 4.550 0.155 -0.174 0.344 79 Y C -0.128 175.860 175.900 0.147 0.000 0.995 79 Y CA 0.201 58.397 58.100 0.160 0.000 1.201 79 Y CB 0.338 38.930 38.460 0.221 0.000 1.151 79 Y HN -0.308 8.229 8.280 0.429 0.000 0.517 80 S N 3.596 119.438 115.700 0.236 0.000 2.500 80 S HA 0.530 5.165 4.470 0.092 -0.110 0.301 80 S C -1.514 173.165 174.600 0.131 0.000 1.092 80 S CA -1.033 57.243 58.200 0.128 0.000 1.030 80 S CB 2.692 65.920 63.200 0.047 0.000 1.031 80 S HN 0.784 9.228 8.310 0.224 0.000 0.483 81 V N 0.978 120.844 119.914 -0.081 0.000 2.834 81 V HA 0.941 5.157 4.120 -0.158 -0.191 0.313 81 V C -1.620 174.410 176.094 -0.107 0.000 1.060 81 V CA -2.836 59.308 62.300 -0.260 0.000 0.989 81 V CB 2.461 33.806 31.823 -0.796 0.000 1.041 81 V HN 0.332 8.357 8.190 -0.115 0.096 0.459 82 M N 3.845 123.432 119.600 -0.023 0.000 2.213 82 M HA 0.603 5.182 4.480 -0.081 -0.147 0.286 82 M C -1.341 174.934 176.300 -0.042 0.000 1.008 82 M CA -0.605 54.693 55.300 -0.002 0.000 0.937 82 M CB 3.274 35.919 32.600 0.075 0.000 1.600 82 M HN 0.792 8.941 8.290 -0.044 0.115 0.450 83 T N 2.963 117.466 114.554 -0.086 0.000 2.844 83 T HA 0.578 4.880 4.350 -0.080 0.000 0.274 83 T C 1.962 176.636 174.700 -0.044 0.000 0.991 83 T CA -1.883 60.167 62.100 -0.082 0.000 0.983 83 T CB 1.940 70.739 68.868 -0.114 0.000 1.310 83 T HN 0.950 9.024 8.240 -0.093 0.110 0.596 84 T N -4.524 110.010 114.554 -0.033 0.000 2.929 84 T HA -0.203 4.139 4.350 -0.012 0.000 0.271 84 T C 0.157 174.842 174.700 -0.026 0.000 1.085 84 T CA 1.783 63.871 62.100 -0.019 0.000 1.125 84 T CB -0.520 68.342 68.868 -0.010 0.000 0.874 84 T HN 0.206 8.424 8.240 -0.037 0.000 0.494 85 G N -0.014 108.764 108.800 -0.035 0.000 5.414 85 G HA2 0.235 4.174 3.960 -0.035 0.000 0.202 85 G HA3 0.235 4.178 3.960 -0.029 0.000 0.202 85 G C -2.294 172.579 174.900 -0.045 0.000 0.727 85 G CA 0.158 45.237 45.100 -0.036 0.000 0.670 85 G HN -0.794 7.428 8.290 -0.043 0.043 0.442 86 G N -2.225 106.539 108.800 -0.059 0.000 2.601 86 G HA2 0.266 4.190 3.960 -0.060 0.000 0.291 86 G HA3 0.266 4.183 3.960 -0.073 0.000 0.291 86 G C -3.568 171.279 174.900 -0.088 0.000 1.456 86 G CA 0.604 45.663 45.100 -0.069 0.000 0.804 86 G HN -0.918 7.336 8.290 -0.061 0.000 0.499 87 Q N -2.084 117.662 119.800 -0.089 0.000 2.391 87 Q HA 0.841 5.291 4.340 -0.120 -0.182 0.279 87 Q C -1.995 173.950 176.000 -0.091 0.000 1.028 87 Q CA -1.479 54.264 55.803 -0.101 0.000 0.836 87 Q CB 4.047 32.727 28.738 -0.097 0.000 1.414 87 Q HN 0.041 8.265 8.270 -0.077 0.000 0.397 88 S N 1.259 116.899 115.700 -0.099 0.000 2.618 88 S HA 0.338 4.776 4.470 -0.053 0.000 0.277 88 S C -2.159 172.420 174.600 -0.036 0.000 1.138 88 S CA -1.692 56.466 58.200 -0.071 0.000 0.844 88 S CB 2.117 65.262 63.200 -0.092 0.000 1.127 88 S HN 0.450 8.692 8.310 -0.114 0.000 0.474 89 S N 2.132 117.832 115.700 -0.001 0.000 2.541 89 S HA 0.191 4.858 4.470 0.064 -0.159 0.271 89 S C -2.080 172.560 174.600 0.067 0.000 1.133 89 S CA -0.728 57.495 58.200 0.039 0.000 0.876 89 S CB 3.931 67.142 63.200 0.018 0.000 1.105 89 S HN 0.135 8.443 8.310 -0.003 0.000 0.470 90 A N 0.422 123.311 122.820 0.115 0.000 2.593 90 A HA 0.276 4.646 4.320 0.084 0.000 0.290 90 A C -2.866 174.803 177.584 0.141 0.000 1.126 90 A CA -0.818 51.293 52.037 0.123 0.000 0.695 90 A CB 3.038 22.127 19.000 0.148 0.000 1.290 90 A HN 0.258 8.495 8.150 0.144 0.000 0.414 91 K N -1.317 119.152 120.400 0.115 0.000 2.394 91 K HA 0.167 4.565 4.320 0.129 0.000 0.260 91 K C -2.191 174.480 176.600 0.118 0.000 0.967 91 K CA -1.129 55.224 56.287 0.111 0.000 0.855 91 K CB 1.945 34.485 32.500 0.066 0.000 1.101 91 K HN 0.164 8.470 8.250 0.093 0.000 0.433 92 L N 7.555 128.879 121.223 0.168 0.000 2.277 92 L HA 0.716 5.345 4.340 0.083 -0.240 0.284 92 L C -1.579 175.353 176.870 0.103 0.000 1.028 92 L CA -1.383 53.541 54.840 0.141 0.000 0.835 92 L CB 2.093 44.286 42.059 0.223 0.000 1.215 92 L HN -0.172 8.183 8.230 0.209 0.000 0.425 93 S N 7.311 123.039 115.700 0.047 0.000 2.442 93 S HA 0.257 4.756 4.470 0.048 0.000 0.297 93 S C -1.788 172.816 174.600 0.006 0.000 1.131 93 S CA -1.436 56.782 58.200 0.029 0.000 1.092 93 S CB 1.467 64.674 63.200 0.012 0.000 0.998 93 S HN -0.001 8.325 8.310 0.028 0.000 0.478 94 V N 6.585 126.516 119.914 0.027 0.000 2.427 94 V HA 0.449 4.820 4.120 -0.004 -0.254 0.286 94 V C -0.277 175.842 176.094 0.042 0.000 1.034 94 V CA -1.381 60.935 62.300 0.026 0.000 0.893 94 V CB 1.159 33.014 31.823 0.052 0.000 0.982 94 V HN 0.432 8.648 8.190 0.043 0.000 0.452 95 D N 7.824 128.261 120.400 0.062 0.000 2.362 95 D HA 0.260 4.960 4.640 0.101 0.000 0.247 95 D C -1.513 174.936 176.300 0.248 0.000 1.050 95 D CA -0.911 53.175 54.000 0.144 0.000 0.839 95 D CB 2.995 43.885 40.800 0.149 0.000 1.283 95 D HN 0.319 8.704 8.370 0.025 0.000 0.477 96 L N 2.558 123.874 121.223 0.154 0.000 2.342 96 L HA -0.026 4.377 4.340 0.104 0.000 0.285 96 L C 0.031 176.939 176.870 0.062 0.000 1.095 96 L CA -0.242 54.658 54.840 0.101 0.000 0.843 96 L CB -0.068 42.024 42.059 0.056 0.000 1.201 96 L HN 0.305 8.604 8.230 0.116 0.000 0.445 97 K N 3.380 123.769 120.400 -0.018 0.000 2.476 97 K HA -0.273 3.836 4.320 -0.353 0.000 0.273 97 K C -0.592 175.948 176.600 -0.100 0.000 1.056 97 K CA 0.936 57.102 56.287 -0.201 0.000 1.150 97 K CB 0.159 32.492 32.500 -0.278 0.000 0.838 97 K HN 0.080 8.340 8.250 0.017 0.000 0.486 98 S N 2.262 117.910 115.700 -0.088 0.000 2.586 98 S HA 0.008 4.462 4.470 -0.027 0.000 0.274 98 S C 0.649 175.216 174.600 -0.056 0.000 1.281 98 S CA 0.433 58.607 58.200 -0.044 0.000 1.035 98 S CB 0.564 63.755 63.200 -0.015 0.000 0.962 98 S HN -0.087 8.155 8.310 -0.114 0.000 0.512 99 G N 3.248 112.026 108.800 -0.037 0.000 2.690 99 G HA2 -0.106 3.839 3.960 -0.025 0.000 0.686 99 G HA3 -0.106 3.830 3.960 -0.040 0.000 0.686 99 G C -2.727 172.150 174.900 -0.038 0.000 1.277 99 G CA -0.890 44.189 45.100 -0.035 0.000 0.799 99 G HN -0.170 8.104 8.290 -0.026 0.000 0.613 100 P HA 0.067 4.472 4.420 -0.026 0.000 0.271 100 P C -0.607 176.673 177.300 -0.035 0.000 1.233 100 P CA -0.233 62.850 63.100 -0.028 0.000 0.764 100 P CB 0.691 32.379 31.700 -0.021 0.000 0.825 101 S N 5.636 121.313 115.700 -0.037 0.000 3.065 101 S HA 0.011 4.452 4.470 -0.050 0.000 0.311 101 S C -0.596 173.986 174.600 -0.031 0.000 1.204 101 S CA 0.603 58.778 58.200 -0.041 0.000 1.040 101 S CB 0.091 63.264 63.200 -0.044 0.000 1.436 101 S HN 0.282 8.571 8.310 -0.034 0.000 0.532 102 S N 3.412 119.094 115.700 -0.029 0.000 2.549 102 S HA 0.258 4.715 4.470 -0.021 0.000 0.280 102 S C -0.590 173.997 174.600 -0.022 0.000 1.109 102 S CA -0.175 58.011 58.200 -0.023 0.000 0.905 102 S CB 1.584 64.773 63.200 -0.019 0.000 1.081 102 S HN -0.250 8.040 8.310 -0.032 0.000 0.477 103 G N 0.000 108.789 108.800 -0.018 0.000 5.446 103 G HA2 0.000 nan 3.960 nan 0.000 0.244 103 G HA3 0.000 3.950 3.960 -0.016 0.000 0.244 103 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 103 G HN 0.000 8.280 8.290 -0.017 0.000 0.925