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 1ujs_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGNAV NWGMREYKIY PYELLLVTTR GRNRLPKDVD RTRLERHLSQ DATA SEQUENCE EEFYQVFGMT ISEFDRLALW KRNELKKQAR LFSGPSSG 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 3.952 3.960 -0.014 0.000 0.244 1 G C 0.000 174.891 174.900 -0.015 0.000 0.946 1 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 2 S N 1.046 116.736 115.700 -0.017 0.000 2.510 2 S HA 0.122 4.582 4.470 -0.016 0.000 0.279 2 S C 0.642 175.229 174.600 -0.021 0.000 1.284 2 S CA -0.326 57.863 58.200 -0.018 0.000 1.059 2 S CB 0.639 63.827 63.200 -0.019 0.000 0.901 2 S HN -0.186 8.114 8.310 -0.017 0.000 0.491 3 S N 3.949 119.636 115.700 -0.021 0.000 2.608 3 S HA 0.047 4.502 4.470 -0.024 0.000 0.261 3 S C 0.123 174.707 174.600 -0.027 0.000 1.314 3 S CA 0.264 58.450 58.200 -0.023 0.000 0.992 3 S CB 0.796 63.984 63.200 -0.020 0.000 0.935 3 S HN 0.257 8.556 8.310 -0.018 0.000 0.564 4 G N 0.681 109.462 108.800 -0.030 0.000 2.503 4 G HA2 0.011 3.952 3.960 -0.032 0.000 0.305 4 G HA3 0.011 3.948 3.960 -0.039 0.000 0.305 4 G C -1.719 173.158 174.900 -0.038 0.000 1.575 4 G CA -0.183 44.896 45.100 -0.035 0.000 0.890 4 G HN -0.004 8.268 8.290 -0.029 0.000 0.612 5 S N 0.377 116.055 115.700 -0.038 0.000 2.610 5 S HA 0.250 4.697 4.470 -0.038 0.000 0.273 5 S C -0.514 174.056 174.600 -0.050 0.000 1.274 5 S CA 0.013 58.189 58.200 -0.039 0.000 1.023 5 S CB 0.365 63.545 63.200 -0.033 0.000 0.962 5 S HN 0.043 8.332 8.310 -0.035 0.000 0.523 6 S N 2.315 117.983 115.700 -0.053 0.000 2.541 6 S HA 0.265 4.692 4.470 -0.070 0.000 0.271 6 S C -1.220 173.345 174.600 -0.059 0.000 1.133 6 S CA 0.239 58.399 58.200 -0.066 0.000 0.876 6 S CB 0.900 64.051 63.200 -0.083 0.000 1.105 6 S HN -0.009 8.273 8.310 -0.046 0.000 0.470 7 G N 4.490 113.251 108.800 -0.065 0.000 3.758 7 G HA2 -0.228 3.700 3.960 -0.053 0.000 0.206 7 G HA3 -0.228 3.707 3.960 -0.042 0.000 0.206 7 G C 0.424 175.290 174.900 -0.057 0.000 0.946 7 G CA 0.718 45.786 45.100 -0.054 0.000 0.885 7 G HN 0.322 8.567 8.290 -0.076 0.000 0.392 8 N N 1.302 119.968 118.700 -0.057 0.000 2.106 8 N HA -0.266 4.446 4.740 -0.046 0.000 0.200 8 N C -0.562 174.909 175.510 -0.065 0.000 1.014 8 N CA 2.069 55.086 53.050 -0.055 0.000 0.891 8 N CB 0.241 38.695 38.487 -0.055 0.000 1.069 8 N HN 0.130 8.477 8.380 -0.055 0.000 0.490 9 A N -6.644 116.127 122.820 -0.082 0.000 2.438 9 A HA 0.097 4.369 4.320 -0.081 0.000 0.301 9 A C -1.130 176.374 177.584 -0.133 0.000 1.101 9 A CA -0.679 51.304 52.037 -0.090 0.000 0.621 9 A CB 2.034 20.990 19.000 -0.074 0.000 1.350 9 A HN -0.657 7.438 8.150 -0.091 0.000 0.496 10 V N -3.472 116.359 119.914 -0.138 0.000 2.913 10 V HA -0.355 3.555 4.120 -0.349 0.000 0.260 10 V C 0.212 176.079 176.094 -0.377 0.000 1.098 10 V CA 0.707 62.835 62.300 -0.287 0.000 1.121 10 V CB -0.096 31.644 31.823 -0.137 0.000 0.714 10 V HN 0.237 8.380 8.190 -0.080 0.000 0.487 11 N N -3.844 114.739 118.700 -0.195 0.000 2.666 11 N HA -0.438 4.372 4.740 -0.098 -0.129 0.248 11 N C -0.512 174.918 175.510 -0.133 0.000 1.118 11 N CA 1.165 54.124 53.050 -0.152 0.000 0.722 11 N CB -1.724 36.668 38.487 -0.159 0.000 1.050 11 N HN -0.157 8.090 8.380 -0.136 0.051 0.550 12 W N -2.795 118.418 121.300 -0.145 0.000 2.026 12 W HA -0.224 4.378 4.660 -0.098 0.000 0.349 12 W C 1.370 177.806 176.519 -0.140 0.000 1.329 12 W CA 0.909 58.167 57.345 -0.145 0.000 1.423 12 W CB 0.275 29.606 29.460 -0.215 0.000 1.324 12 W HN -0.559 7.540 8.180 -0.049 0.051 0.671 13 G N -1.247 107.746 108.800 0.322 0.000 2.727 13 G HA2 -0.117 3.885 3.960 0.070 0.000 0.203 13 G HA3 -0.117 3.925 3.960 0.136 0.000 0.203 13 G C 0.317 175.238 174.900 0.035 0.000 1.117 13 G CA 0.354 45.529 45.100 0.125 0.000 0.817 13 G HN 0.082 8.718 8.290 0.577 0.000 0.553 14 M N -1.175 118.425 119.600 0.000 0.000 2.132 14 M HA 0.066 4.526 4.480 -0.033 0.000 0.263 14 M C -0.023 176.205 176.300 -0.121 0.000 1.065 14 M CA 1.480 56.742 55.300 -0.063 0.000 1.122 14 M CB 0.006 32.553 32.600 -0.089 0.000 1.365 14 M HN -0.473 7.841 8.290 0.040 0.000 0.411 15 R N -2.296 118.035 120.500 -0.282 0.000 2.762 15 R HA 0.081 4.290 4.340 -0.218 0.000 0.271 15 R C -1.990 173.948 176.300 -0.603 0.000 1.038 15 R CA -0.580 55.268 56.100 -0.421 0.000 0.906 15 R CB 2.289 32.326 30.300 -0.438 0.000 1.259 15 R HN -0.692 7.395 8.270 -0.305 0.000 0.457 16 E N 1.263 121.189 120.200 -0.458 0.000 2.070 16 E HA 0.139 4.332 4.350 -0.263 0.000 0.261 16 E C -1.509 174.965 176.600 -0.210 0.000 0.926 16 E CA -0.538 55.690 56.400 -0.287 0.000 0.760 16 E CB -0.218 29.424 29.700 -0.097 0.000 1.133 16 E HN 0.321 8.498 8.360 -0.307 0.000 0.420 17 Y N 5.589 125.886 120.300 -0.005 0.000 2.504 17 Y HA 0.106 4.666 4.550 0.017 0.000 0.339 17 Y C -0.160 175.657 175.900 -0.138 0.000 0.974 17 Y CA -2.271 55.656 58.100 -0.288 0.000 1.232 17 Y CB -0.256 37.673 38.460 -0.885 0.000 1.108 17 Y HN 0.050 8.139 8.280 -0.319 0.000 0.509 18 K N 3.278 123.830 120.400 0.253 0.000 2.440 18 K HA -0.101 4.187 4.320 -0.054 0.000 0.270 18 K C -0.892 175.654 176.600 -0.090 0.000 0.980 18 K CA 0.244 56.521 56.287 -0.017 0.000 0.953 18 K CB 0.916 33.279 32.500 -0.228 0.000 0.925 18 K HN -0.540 8.159 8.250 0.453 -0.177 0.497 19 I N 4.785 125.226 120.570 -0.214 0.000 2.406 19 I HA 0.085 4.471 4.170 0.043 -0.191 0.293 19 I C 0.081 176.064 176.117 -0.223 0.000 1.101 19 I CA -0.848 60.387 61.300 -0.109 0.000 1.334 19 I CB -2.324 35.640 38.000 -0.060 0.000 1.421 19 I HN 0.449 8.533 8.210 -0.211 0.000 0.513 20 Y N 8.277 128.696 120.300 0.197 0.000 2.485 20 Y HA 0.373 4.985 4.550 0.104 0.000 0.345 20 Y C -2.150 173.830 175.900 0.134 0.000 0.998 20 Y CA -2.874 55.305 58.100 0.132 0.000 1.059 20 Y CB 2.202 40.712 38.460 0.083 0.000 1.234 20 Y HN 0.799 9.138 8.280 0.288 0.115 0.461 21 P HA 0.155 4.708 4.420 0.220 0.000 0.271 21 P C -0.292 177.133 177.300 0.209 0.000 1.216 21 P CA -0.782 62.450 63.100 0.220 0.000 0.776 21 P CB 1.228 33.028 31.700 0.167 0.000 0.881 22 Y N 5.928 126.295 120.300 0.112 0.000 2.102 22 Y HA -0.640 3.969 4.550 0.099 0.000 0.280 22 Y C 0.101 176.026 175.900 0.041 0.000 1.178 22 Y CA 3.777 61.923 58.100 0.078 0.000 1.146 22 Y CB -0.167 38.322 38.460 0.049 0.000 0.968 22 Y HN 0.358 8.843 8.280 0.342 0.000 0.504 23 E N -2.329 117.941 120.200 0.117 0.000 2.045 23 E HA -0.354 3.997 4.350 0.001 0.000 0.212 23 E C 2.305 178.830 176.600 -0.124 0.000 1.039 23 E CA 2.370 58.771 56.400 0.001 0.000 0.860 23 E CB -1.351 28.393 29.700 0.073 0.000 0.776 23 E HN 0.006 8.530 8.360 0.274 0.000 0.467 24 L N -4.961 116.224 121.223 -0.064 0.000 2.275 24 L HA -0.080 4.195 4.340 -0.108 0.000 0.215 24 L C 0.441 177.212 176.870 -0.166 0.000 1.119 24 L CA 2.130 56.907 54.840 -0.105 0.000 0.790 24 L CB -0.531 41.481 42.059 -0.078 0.000 0.919 24 L HN -0.393 7.838 8.230 0.000 0.000 0.443 25 L N -3.063 118.064 121.223 -0.160 0.000 2.645 25 L HA -0.116 4.119 4.340 -0.176 0.000 0.235 25 L C -0.510 176.190 176.870 -0.283 0.000 1.150 25 L CA -0.121 54.617 54.840 -0.170 0.000 0.911 25 L CB -1.392 40.655 42.059 -0.021 0.000 1.077 25 L HN -0.227 7.784 8.230 -0.113 0.152 0.438 26 L N -2.854 118.150 121.223 -0.365 0.000 2.476 26 L HA -0.072 4.058 4.340 -0.520 -0.102 0.255 26 L C -0.249 176.499 176.870 -0.203 0.000 1.218 26 L CA 0.778 55.388 54.840 -0.383 0.000 0.819 26 L CB 0.880 42.730 42.059 -0.348 0.000 1.119 26 L HN -0.669 7.168 8.230 -0.315 0.205 0.485 27 V N -1.349 118.480 119.914 -0.142 0.000 2.841 27 V HA 0.216 4.281 4.120 -0.090 0.000 0.363 27 V C -0.935 175.131 176.094 -0.047 0.000 1.330 27 V CA -1.672 60.581 62.300 -0.078 0.000 1.207 27 V CB 0.687 32.490 31.823 -0.034 0.000 1.318 27 V HN -0.429 7.671 8.190 -0.149 0.000 0.603 28 T N -1.111 113.407 114.554 -0.059 0.000 2.765 28 T HA -0.074 4.264 4.350 -0.021 0.000 0.284 28 T C 1.734 176.419 174.700 -0.026 0.000 0.946 28 T CA 0.527 62.606 62.100 -0.035 0.000 1.185 28 T CB -0.043 68.802 68.868 -0.039 0.000 0.887 28 T HN -0.491 7.697 8.240 -0.086 0.000 0.532 29 T N 8.471 123.019 114.554 -0.010 0.000 2.564 29 T HA -0.396 3.949 4.350 -0.008 0.000 0.264 29 T C 0.501 175.193 174.700 -0.014 0.000 1.100 29 T CA 3.371 65.466 62.100 -0.007 0.000 1.171 29 T CB -0.143 68.727 68.868 0.003 0.000 0.863 29 T HN 0.420 8.658 8.240 -0.002 0.000 0.430 30 R N -1.724 118.768 120.500 -0.012 0.000 2.700 30 R HA 0.182 4.512 4.340 -0.017 0.000 0.399 30 R C -0.526 175.764 176.300 -0.016 0.000 1.115 30 R CA -0.549 55.543 56.100 -0.014 0.000 1.058 30 R CB -1.368 28.927 30.300 -0.009 0.000 1.389 30 R HN -0.263 8.002 8.270 -0.009 0.000 0.582 31 G N 0.621 109.409 108.800 -0.021 0.000 3.314 31 G HA2 -0.036 3.915 3.960 -0.016 0.000 0.238 31 G HA3 -0.036 3.910 3.960 -0.023 0.000 0.238 31 G C -0.603 174.281 174.900 -0.028 0.000 1.184 31 G CA -0.723 44.364 45.100 -0.022 0.000 0.806 31 G HN -0.515 7.565 8.290 -0.023 0.196 0.536 32 R N -3.090 117.392 120.500 -0.030 0.000 3.267 32 R HA -0.334 3.986 4.340 -0.033 0.000 0.254 32 R C -0.936 175.336 176.300 -0.046 0.000 0.993 32 R CA 0.056 56.136 56.100 -0.033 0.000 0.670 32 R CB -2.842 27.442 30.300 -0.026 0.000 1.125 32 R HN 0.363 8.524 8.270 -0.027 0.094 0.434 33 N N -2.180 116.486 118.700 -0.057 0.000 2.374 33 N HA -0.143 4.547 4.740 -0.083 0.000 0.241 33 N C 0.272 175.732 175.510 -0.083 0.000 1.262 33 N CA 0.121 53.124 53.050 -0.079 0.000 0.880 33 N CB 0.205 38.637 38.487 -0.091 0.000 1.105 33 N HN -0.179 8.170 8.380 -0.052 0.000 0.438 34 R N 1.097 121.536 120.500 -0.101 0.000 2.700 34 R HA 0.033 4.318 4.340 -0.091 0.000 0.377 34 R C -1.411 174.794 176.300 -0.159 0.000 1.130 34 R CA -0.913 55.123 56.100 -0.106 0.000 1.055 34 R CB -0.215 30.035 30.300 -0.083 0.000 1.387 34 R HN 0.303 8.506 8.270 -0.112 0.000 0.580 35 L N 1.229 122.347 121.223 -0.174 0.000 2.499 35 L HA 0.013 4.277 4.340 -0.300 -0.104 0.273 35 L C -0.636 176.077 176.870 -0.260 0.000 1.195 35 L CA -0.781 53.915 54.840 -0.240 0.000 0.882 35 L CB -0.203 41.736 42.059 -0.200 0.000 1.133 35 L HN -0.227 7.845 8.230 -0.145 0.071 0.483 36 P HA 0.103 4.377 4.420 -0.245 0.000 0.288 36 P C -0.812 176.361 177.300 -0.211 0.000 1.291 36 P CA -0.693 62.197 63.100 -0.351 0.000 0.766 36 P CB 0.829 32.127 31.700 -0.670 0.000 1.242 37 K N -4.792 115.540 120.400 -0.114 0.000 2.397 37 K HA 0.053 4.335 4.320 -0.063 0.000 0.202 37 K C -0.674 175.930 176.600 0.007 0.000 1.022 37 K CA 1.219 57.477 56.287 -0.048 0.000 1.141 37 K CB -0.341 32.147 32.500 -0.019 0.000 0.857 37 K HN 0.217 8.411 8.250 -0.093 0.000 0.514 38 D N -1.785 118.633 120.400 0.030 0.000 2.535 38 D HA 0.139 4.867 4.640 0.147 0.000 0.229 38 D C -2.154 174.269 176.300 0.205 0.000 1.238 38 D CA -1.053 53.048 54.000 0.168 0.000 0.824 38 D CB 0.205 41.174 40.800 0.282 0.000 1.045 38 D HN -0.151 8.105 8.370 -0.054 0.082 0.500 39 V N -4.812 115.065 119.914 -0.062 0.000 2.713 39 V HA 0.168 3.813 4.120 -0.791 0.000 0.307 39 V C -1.370 174.670 176.094 -0.091 0.000 1.052 39 V CA -2.092 59.986 62.300 -0.371 0.000 0.967 39 V CB 1.278 32.762 31.823 -0.565 0.000 1.019 39 V HN -0.960 7.106 8.190 -0.104 0.062 0.459 40 D N 2.872 123.273 120.400 0.003 0.000 2.427 40 D HA 0.180 4.829 4.640 0.015 0.000 0.226 40 D C 0.602 176.852 176.300 -0.084 0.000 1.076 40 D CA -1.909 52.092 54.000 0.003 0.000 0.849 40 D CB 1.533 42.315 40.800 -0.029 0.000 1.052 40 D HN -0.357 8.020 8.370 0.011 0.000 0.515 41 R N 5.343 125.784 120.500 -0.099 0.000 2.316 41 R HA -0.290 3.973 4.340 -0.128 0.000 0.232 41 R C 0.564 176.763 176.300 -0.168 0.000 1.137 41 R CA 1.659 57.679 56.100 -0.133 0.000 1.012 41 R CB -0.664 29.553 30.300 -0.139 0.000 0.859 41 R HN 0.593 8.815 8.270 -0.080 0.000 0.474 42 T N -7.699 106.768 114.554 -0.144 0.000 3.015 42 T HA 0.045 4.273 4.350 -0.203 0.000 0.250 42 T C 0.627 175.258 174.700 -0.115 0.000 1.057 42 T CA 1.442 63.455 62.100 -0.146 0.000 1.066 42 T CB 0.933 69.732 68.868 -0.114 0.000 0.959 42 T HN -0.584 7.726 8.240 -0.115 -0.139 0.488 43 R N -0.535 119.861 120.500 -0.173 0.000 2.690 43 R HA 0.340 4.803 4.340 -0.184 -0.233 0.419 43 R C 0.964 177.189 176.300 -0.124 0.000 1.090 43 R CA -2.223 53.709 56.100 -0.280 0.000 1.064 43 R CB -0.323 29.541 30.300 -0.727 0.000 1.391 43 R HN -0.092 7.941 8.270 -0.163 0.139 0.586 44 L N 1.162 122.391 121.223 0.011 0.000 2.081 44 L HA -0.354 4.083 4.340 0.163 0.000 0.212 44 L C 1.963 178.964 176.870 0.219 0.000 1.080 44 L CA 3.659 58.568 54.840 0.115 0.000 0.754 44 L CB -0.879 41.193 42.059 0.022 0.000 0.893 44 L HN 0.194 8.343 8.230 -0.031 0.063 0.433 45 E N -1.379 118.929 120.200 0.180 0.000 2.110 45 E HA -0.306 4.289 4.350 0.409 0.000 0.193 45 E C 2.340 179.100 176.600 0.267 0.000 0.988 45 E CA 2.756 59.316 56.400 0.266 0.000 0.804 45 E CB -1.389 28.321 29.700 0.017 0.000 0.745 45 E HN 0.379 8.801 8.360 0.122 0.011 0.458 46 R N -2.362 118.175 120.500 0.061 0.000 2.241 46 R HA -0.214 4.140 4.340 0.023 0.000 0.224 46 R C 1.585 177.953 176.300 0.112 0.000 1.101 46 R CA 2.110 58.227 56.100 0.028 0.000 0.995 46 R CB -0.221 29.969 30.300 -0.184 0.000 0.870 46 R HN -0.538 7.590 8.270 -0.027 0.126 0.463 47 H N -2.537 116.632 119.070 0.165 0.000 2.547 47 H HA -0.015 4.757 4.556 0.253 -0.064 0.266 47 H C -0.713 174.748 175.328 0.222 0.000 0.988 47 H CA 1.291 57.474 56.048 0.226 0.000 1.147 47 H CB 0.452 30.376 29.762 0.271 0.000 1.365 47 H HN -0.523 7.759 8.280 0.316 0.187 0.589 48 L N -0.362 121.071 121.223 0.350 0.000 2.292 48 L HA 0.266 4.947 4.340 0.316 -0.152 0.284 48 L C -0.081 176.946 176.870 0.261 0.000 1.065 48 L CA -0.854 54.196 54.840 0.350 0.000 0.806 48 L CB 1.356 43.706 42.059 0.483 0.000 1.175 48 L HN -0.483 7.761 8.230 0.354 0.199 0.431 49 S N 3.564 119.383 115.700 0.198 0.000 2.549 49 S HA -0.075 4.434 4.470 0.065 0.000 0.286 49 S C 1.101 175.797 174.600 0.159 0.000 1.314 49 S CA 0.266 58.538 58.200 0.121 0.000 1.062 49 S CB 1.166 64.418 63.200 0.088 0.000 0.865 49 S HN 0.236 8.666 8.310 0.201 0.000 0.498 50 Q N 3.155 123.001 119.800 0.076 0.000 2.290 50 Q HA -0.368 4.046 4.340 0.123 0.000 0.211 50 Q C 1.674 177.783 176.000 0.181 0.000 0.991 50 Q CA 3.375 59.241 55.803 0.104 0.000 0.893 50 Q CB -0.333 28.413 28.738 0.012 0.000 0.913 50 Q HN 0.756 9.031 8.270 0.010 0.000 0.428 51 E N -2.567 117.710 120.200 0.129 0.000 2.046 51 E HA -0.159 4.232 4.350 0.068 0.000 0.190 51 E C 2.219 178.919 176.600 0.167 0.000 0.982 51 E CA 2.769 59.233 56.400 0.106 0.000 0.800 51 E CB -0.385 29.351 29.700 0.060 0.000 0.756 51 E HN 0.311 8.675 8.360 0.099 0.056 0.449 52 E N -0.593 119.723 120.200 0.194 0.000 2.042 52 E HA -0.166 4.273 4.350 0.148 0.000 0.189 52 E C 2.038 178.799 176.600 0.268 0.000 0.974 52 E CA 1.774 58.292 56.400 0.198 0.000 0.806 52 E CB -0.083 29.733 29.700 0.194 0.000 0.769 52 E HN -0.175 8.212 8.360 0.184 0.084 0.451 53 F N 0.701 120.763 119.950 0.186 0.000 2.204 53 F HA -0.479 4.227 4.527 0.297 0.000 0.301 53 F C 1.039 176.995 175.800 0.260 0.000 1.058 53 F CA 3.637 61.767 58.000 0.218 0.000 1.313 53 F CB -0.001 39.063 39.000 0.105 0.000 1.051 53 F HN 0.289 8.743 8.300 0.423 0.099 0.505 54 Y N -1.888 118.555 120.300 0.239 0.000 2.301 54 Y HA -0.015 4.860 4.550 0.114 -0.256 0.295 54 Y C 1.880 177.799 175.900 0.032 0.000 1.119 54 Y CA 2.112 60.297 58.100 0.141 0.000 1.162 54 Y CB 0.545 39.110 38.460 0.176 0.000 1.046 54 Y HN -0.505 8.036 8.280 0.510 0.045 0.538 55 Q N -1.075 118.910 119.800 0.308 0.000 2.364 55 Q HA -0.323 4.159 4.340 0.237 0.000 0.209 55 Q C 0.964 176.921 176.000 -0.072 0.000 0.977 55 Q CA 2.849 58.738 55.803 0.144 0.000 0.885 55 Q CB -0.011 28.776 28.738 0.083 0.000 0.941 55 Q HN -0.055 8.302 8.270 0.308 0.098 0.464 56 V N -2.166 117.654 119.914 -0.157 0.000 2.490 56 V HA -0.143 3.682 4.120 -0.492 0.000 0.238 56 V C 0.724 176.549 176.094 -0.448 0.000 1.056 56 V CA 2.497 64.547 62.300 -0.416 0.000 1.075 56 V CB 0.676 32.184 31.823 -0.526 0.000 0.746 56 V HN -0.292 7.810 8.190 -0.050 0.058 0.479 57 F N -3.295 116.398 119.950 -0.429 0.000 2.335 57 F HA -0.132 4.226 4.527 -0.280 0.000 0.296 57 F C 0.718 176.296 175.800 -0.371 0.000 1.091 57 F CA 1.261 59.019 58.000 -0.404 0.000 1.399 57 F CB 1.098 39.730 39.000 -0.612 0.000 1.067 57 F HN -0.634 7.599 8.300 -0.112 0.000 0.520 58 G N -3.030 105.560 108.800 -0.351 0.000 2.131 58 G HA2 -0.246 3.384 3.960 -0.698 0.000 0.201 58 G HA3 -0.246 3.499 3.960 -0.360 0.000 0.201 58 G C -2.146 172.042 174.900 -1.186 0.000 1.000 58 G CA -0.197 44.511 45.100 -0.654 0.000 0.680 58 G HN 0.231 8.213 8.290 -0.321 0.116 0.514 59 M N -6.164 112.766 119.600 -1.116 0.000 3.084 59 M HA 0.313 4.383 4.480 -0.684 0.000 0.273 59 M C -2.792 173.668 176.300 0.266 0.000 1.242 59 M CA -0.844 54.157 55.300 -0.499 0.000 0.819 59 M CB 2.483 35.044 32.600 -0.064 0.000 1.625 59 M HN -0.857 6.988 8.290 -0.741 0.000 0.493 60 T N -3.138 111.697 114.554 0.469 0.000 2.875 60 T HA 0.373 5.069 4.350 0.576 0.000 0.284 60 T C 1.301 176.201 174.700 0.334 0.000 0.995 60 T CA -1.321 61.050 62.100 0.452 0.000 1.060 60 T CB 1.903 70.937 68.868 0.276 0.000 0.967 60 T HN 0.069 8.528 8.240 0.365 0.000 0.476 61 I N 5.851 126.336 120.570 -0.142 0.000 2.227 61 I HA -0.487 3.384 4.170 -0.497 0.000 0.250 61 I C 0.759 176.908 176.117 0.053 0.000 1.087 61 I CA 3.488 64.536 61.300 -0.420 0.000 1.352 61 I CB -0.078 37.519 38.000 -0.672 0.000 1.043 61 I HN 0.689 8.682 8.210 -0.362 0.000 0.425 62 S N -1.624 114.109 115.700 0.055 0.000 2.370 62 S HA -0.367 4.158 4.470 0.091 0.000 0.226 62 S C 1.822 176.489 174.600 0.112 0.000 1.033 62 S CA 3.763 62.014 58.200 0.085 0.000 1.011 62 S CB -0.577 62.656 63.200 0.056 0.000 0.852 62 S HN 0.133 8.434 8.310 0.013 0.017 0.457 63 E N -0.854 119.434 120.200 0.148 0.000 2.112 63 E HA -0.164 4.233 4.350 0.078 0.000 0.190 63 E C 2.731 179.407 176.600 0.125 0.000 0.979 63 E CA 1.932 58.406 56.400 0.124 0.000 0.814 63 E CB 0.169 29.950 29.700 0.135 0.000 0.762 63 E HN -0.015 8.337 8.360 0.175 0.113 0.460 64 F N 3.464 123.457 119.950 0.072 0.000 2.095 64 F HA -0.291 4.229 4.527 -0.012 0.000 0.298 64 F C 1.876 177.668 175.800 -0.014 0.000 1.104 64 F CA 3.311 61.335 58.000 0.039 0.000 1.232 64 F CB 0.421 39.531 39.000 0.183 0.000 0.987 64 F HN 0.253 8.714 8.300 0.398 0.078 0.475 65 D N -2.550 117.940 120.400 0.149 0.000 2.310 65 D HA -0.190 4.435 4.640 -0.025 0.000 0.212 65 D C 0.851 177.106 176.300 -0.076 0.000 0.965 65 D CA 2.174 56.190 54.000 0.027 0.000 0.879 65 D CB 0.063 40.928 40.800 0.108 0.000 0.921 65 D HN -0.040 8.496 8.370 0.277 0.000 0.510 66 R N -2.546 117.914 120.500 -0.067 0.000 2.317 66 R HA -0.081 4.226 4.340 -0.055 0.000 0.208 66 R C -0.060 176.157 176.300 -0.138 0.000 0.914 66 R CA -0.156 55.902 56.100 -0.070 0.000 1.060 66 R CB -0.030 30.258 30.300 -0.021 0.000 1.015 66 R HN -0.491 7.571 8.270 -0.025 0.192 0.498 67 L N -0.736 120.329 121.223 -0.263 0.000 2.490 67 L HA 0.088 4.272 4.340 -0.259 0.000 0.245 67 L C -0.379 176.267 176.870 -0.374 0.000 1.185 67 L CA -0.938 53.687 54.840 -0.359 0.000 0.813 67 L CB 0.669 42.394 42.059 -0.557 0.000 1.233 67 L HN -0.424 7.416 8.230 -0.318 0.199 0.489 68 A N -1.830 120.702 122.820 -0.480 0.000 2.354 68 A HA 0.069 4.264 4.320 -0.208 0.000 0.269 68 A C 0.878 178.149 177.584 -0.522 0.000 1.109 68 A CA -0.758 51.025 52.037 -0.423 0.000 0.800 68 A CB 0.949 19.746 19.000 -0.339 0.000 1.045 68 A HN 0.025 7.827 8.150 -0.579 0.000 0.489 69 L N 4.105 125.197 121.223 -0.218 0.000 2.030 69 L HA -0.374 3.879 4.340 -0.146 0.000 0.222 69 L C 0.932 177.727 176.870 -0.125 0.000 1.082 69 L CA 4.190 58.957 54.840 -0.122 0.000 0.785 69 L CB -0.337 41.731 42.059 0.014 0.000 0.895 69 L HN 0.610 8.775 8.230 -0.109 0.000 0.439 70 W N -5.489 115.783 121.300 -0.046 0.000 2.338 70 W HA -0.415 4.218 4.660 -0.045 0.000 0.304 70 W C 1.798 178.284 176.519 -0.055 0.000 1.212 70 W CA 2.334 59.651 57.345 -0.048 0.000 1.264 70 W CB -1.334 28.100 29.460 -0.043 0.000 1.142 70 W HN -0.023 8.276 8.180 0.191 -0.004 0.512 71 K N 1.025 120.615 120.400 -1.351 0.000 2.025 71 K HA -0.320 3.332 4.320 -1.115 0.000 0.207 71 K C 2.464 178.737 176.600 -0.546 0.000 1.049 71 K CA 2.497 58.013 56.287 -1.286 0.000 0.933 71 K CB -0.413 31.121 32.500 -1.611 0.000 0.714 71 K HN -0.223 6.733 8.250 -1.970 0.111 0.438 72 R N -3.376 116.778 120.500 -0.576 0.000 2.152 72 R HA -0.321 3.542 4.340 -0.795 0.000 0.232 72 R C 2.382 178.742 176.300 0.101 0.000 1.117 72 R CA 3.705 59.525 56.100 -0.467 0.000 0.981 72 R CB -0.067 29.869 30.300 -0.607 0.000 0.870 72 R HN 0.357 8.118 8.270 -0.667 0.110 0.451 73 N N -2.996 115.712 118.700 0.014 0.000 2.356 73 N HA 0.043 4.931 4.740 0.248 0.000 0.178 73 N C 1.077 176.529 175.510 -0.098 0.000 1.075 73 N CA 1.506 54.594 53.050 0.063 0.000 0.889 73 N CB 0.166 38.684 38.487 0.052 0.000 0.999 73 N HN 0.269 8.466 8.380 -0.105 0.120 0.464 74 E N 2.226 122.416 120.200 -0.017 0.000 2.102 74 E HA -0.120 4.188 4.350 -0.070 0.000 0.190 74 E C 1.772 178.401 176.600 0.048 0.000 0.971 74 E CA 2.459 58.868 56.400 0.014 0.000 0.821 74 E CB 0.309 30.118 29.700 0.182 0.000 0.777 74 E HN -0.158 7.935 8.360 -0.036 0.245 0.460 75 L N -0.985 120.314 121.223 0.128 0.000 1.994 75 L HA -0.408 3.980 4.340 0.081 0.000 0.208 75 L C 2.101 179.073 176.870 0.170 0.000 1.071 75 L CA 3.075 58.030 54.840 0.192 0.000 0.745 75 L CB -0.225 42.112 42.059 0.465 0.000 0.892 75 L HN 0.430 8.614 8.230 0.101 0.107 0.431 76 K N -2.186 118.466 120.400 0.420 0.000 2.089 76 K HA -0.437 4.082 4.320 0.332 0.000 0.210 76 K C 2.373 179.093 176.600 0.201 0.000 1.048 76 K CA 3.411 59.929 56.287 0.385 0.000 0.926 76 K CB -0.518 32.309 32.500 0.545 0.000 0.714 76 K HN -0.399 8.183 8.250 0.554 0.000 0.448 77 K N -2.708 117.750 120.400 0.098 0.000 2.147 77 K HA -0.280 4.123 4.320 0.138 0.000 0.205 77 K C 2.383 178.996 176.600 0.020 0.000 1.049 77 K CA 2.934 59.232 56.287 0.017 0.000 0.936 77 K CB -0.166 32.218 32.500 -0.193 0.000 0.722 77 K HN -0.306 7.960 8.250 0.042 0.009 0.446 78 Q N -2.740 117.056 119.800 -0.006 0.000 2.331 78 Q HA -0.129 4.204 4.340 -0.012 0.000 0.203 78 Q C 1.008 176.979 176.000 -0.047 0.000 0.944 78 Q CA 1.594 57.380 55.803 -0.028 0.000 0.892 78 Q CB 0.553 29.267 28.738 -0.040 0.000 0.983 78 Q HN -0.319 7.811 8.270 -0.001 0.139 0.482 79 A N -2.860 119.909 122.820 -0.085 0.000 2.345 79 A HA 0.177 4.483 4.320 -0.023 0.000 0.225 79 A C -1.092 176.552 177.584 0.100 0.000 1.243 79 A CA -0.634 51.368 52.037 -0.059 0.000 0.875 79 A CB 0.447 19.177 19.000 -0.451 0.000 0.929 79 A HN -0.298 7.649 8.150 -0.078 0.156 0.502 80 R N -7.444 113.085 120.500 0.048 0.000 3.641 80 R HA -0.345 4.024 4.340 0.048 0.000 0.286 80 R C -1.026 175.268 176.300 -0.010 0.000 1.153 80 R CA 1.023 57.132 56.100 0.015 0.000 0.775 80 R CB -3.596 26.676 30.300 -0.047 0.000 1.215 80 R HN -0.445 7.667 8.270 0.043 0.183 0.474 81 L N -5.302 115.974 121.223 0.088 0.000 2.959 81 L HA 0.251 4.604 4.340 0.022 0.000 0.259 81 L C -1.114 175.874 176.870 0.197 0.000 1.185 81 L CA -0.641 54.270 54.840 0.119 0.000 0.998 81 L CB 0.702 42.898 42.059 0.229 0.000 1.337 81 L HN -0.112 8.067 8.230 0.128 0.128 0.555 82 F N -0.415 119.566 119.950 0.052 0.000 2.508 82 F HA 0.200 4.767 4.527 0.067 0.000 0.325 82 F C -1.261 174.553 175.800 0.025 0.000 1.090 82 F CA -0.804 57.230 58.000 0.058 0.000 0.945 82 F CB 3.113 42.164 39.000 0.085 0.000 1.156 82 F HN -0.898 7.502 8.300 0.278 0.067 0.463 83 S N 4.731 119.913 115.700 -0.863 0.000 2.807 83 S HA 0.109 4.463 4.470 -0.194 0.000 0.247 83 S C -0.045 174.123 174.600 -0.720 0.000 1.078 83 S CA -0.013 57.868 58.200 -0.532 0.000 0.867 83 S CB 2.263 65.262 63.200 -0.334 0.000 0.797 83 S HN 0.015 7.541 8.310 -1.307 0.000 0.515 84 G N 2.616 110.647 108.800 -1.282 0.000 2.767 84 G HA2 -0.155 3.521 3.960 -0.473 0.000 0.686 84 G HA3 -0.155 3.773 3.960 -0.054 0.000 0.686 84 G C -2.794 171.998 174.900 -0.181 0.000 1.213 84 G CA -0.705 44.074 45.100 -0.535 0.000 0.803 84 G HN -0.136 7.252 8.290 -1.503 0.000 0.603 85 P HA 0.097 4.484 4.420 -0.054 0.000 0.271 85 P C -0.799 176.501 177.300 0.000 0.000 1.218 85 P CA -0.673 62.411 63.100 -0.027 0.000 0.780 85 P CB 1.135 32.838 31.700 0.006 0.000 0.901 86 S N 1.997 117.692 115.700 -0.008 0.000 3.074 86 S HA -0.198 4.272 4.470 0.001 0.000 0.359 86 S C 0.915 175.526 174.600 0.017 0.000 1.207 86 S CA 0.646 58.847 58.200 0.002 0.000 1.061 86 S CB 0.526 63.724 63.200 -0.002 0.000 0.769 86 S HN -0.004 8.295 8.310 -0.019 0.000 0.512 87 S N 6.264 121.979 115.700 0.026 0.000 2.362 87 S HA -0.093 4.399 4.470 0.037 0.000 0.221 87 S C 0.885 175.498 174.600 0.022 0.000 1.032 87 S CA 1.227 59.446 58.200 0.032 0.000 0.973 87 S CB 0.243 63.468 63.200 0.041 0.000 0.849 87 S HN 0.263 8.587 8.310 0.024 0.000 0.465 88 G N 0.000 108.810 108.800 0.017 0.000 5.446 88 G HA2 0.000 nan 3.960 nan 0.000 0.244 88 G HA3 0.000 3.967 3.960 0.011 0.000 0.244 88 G CA 0.000 45.108 45.100 0.013 0.000 0.502 88 G HN 0.000 8.300 8.290 0.017 0.000 0.925