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 2dlp_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSGY VIALRSYITD NCSLLSFHRG DLIKLLPVAT LEPGWQFGSA DATA SEQUENCE GGRSGLFPAD IVQPAAAPDF SFSKEQRSGS GPSSG 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 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.902 174.900 0.004 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 S N 2.075 117.777 115.700 0.005 0.000 2.545 2 S HA 0.346 4.819 4.470 0.005 0.000 0.275 2 S C 0.016 174.618 174.600 0.005 0.000 1.299 2 S CA -0.222 57.982 58.200 0.005 0.000 1.048 2 S CB 1.665 64.869 63.200 0.007 0.000 0.938 2 S HN -0.137 8.176 8.310 0.005 0.000 0.496 3 S N 3.735 119.438 115.700 0.004 0.000 2.807 3 S HA 0.017 4.488 4.470 0.003 0.000 0.247 3 S C 0.190 174.792 174.600 0.003 0.000 1.078 3 S CA 0.223 58.425 58.200 0.003 0.000 0.867 3 S CB 0.525 63.727 63.200 0.002 0.000 0.797 3 S HN 0.356 8.668 8.310 0.005 0.000 0.515 4 G N 2.051 110.853 108.800 0.003 0.000 2.661 4 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.292 4 G HA3 -0.046 3.916 3.960 0.002 0.000 0.292 4 G C -0.120 174.782 174.900 0.004 0.000 0.781 4 G CA 0.168 45.269 45.100 0.002 0.000 1.860 4 G HN -0.097 8.195 8.290 0.004 0.000 0.512 5 S N 3.018 118.720 115.700 0.003 0.000 2.368 5 S HA -0.304 4.171 4.470 0.007 0.000 0.226 5 S C 0.798 175.401 174.600 0.006 0.000 1.044 5 S CA 1.715 59.919 58.200 0.005 0.000 1.062 5 S CB 0.227 63.431 63.200 0.005 0.000 0.931 5 S HN -0.331 7.980 8.310 0.002 0.000 0.440 6 S N 0.798 116.499 115.700 0.001 0.000 2.652 6 S HA 0.069 4.541 4.470 0.004 0.000 0.270 6 S C -0.646 173.955 174.600 0.002 0.000 1.243 6 S CA -0.328 57.871 58.200 -0.001 0.000 0.999 6 S CB 1.773 64.964 63.200 -0.015 0.000 0.973 6 S HN -0.360 7.949 8.310 -0.002 0.000 0.544 7 G N -0.612 108.192 108.800 0.007 0.000 2.687 7 G HA2 0.187 4.156 3.960 0.015 0.000 0.301 7 G HA3 0.187 4.162 3.960 0.026 0.000 0.301 7 G C -1.661 173.256 174.900 0.029 0.000 1.416 7 G CA 0.092 45.203 45.100 0.018 0.000 1.005 7 G HN 0.165 8.459 8.290 0.006 0.000 0.509 8 S N 0.667 116.390 115.700 0.038 0.000 2.618 8 S HA 0.054 4.589 4.470 0.108 0.000 0.277 8 S C -0.603 174.062 174.600 0.107 0.000 1.138 8 S CA -0.703 57.541 58.200 0.074 0.000 0.844 8 S CB 1.635 64.845 63.200 0.017 0.000 1.127 8 S HN -0.300 8.028 8.310 0.030 0.000 0.474 9 G N 0.930 109.857 108.800 0.211 0.000 3.411 9 G HA2 0.007 4.035 3.960 0.114 0.000 0.298 9 G HA3 0.007 4.014 3.960 0.079 0.000 0.298 9 G C -3.027 171.971 174.900 0.163 0.000 3.379 9 G CA 1.068 46.257 45.100 0.149 0.000 0.608 9 G HN 0.012 8.523 8.290 0.367 0.000 0.292 10 Y N 2.782 123.076 120.300 -0.010 0.000 2.346 10 Y HA 0.264 4.802 4.550 -0.019 0.000 0.332 10 Y C -1.836 174.049 175.900 -0.024 0.000 0.985 10 Y CA -1.297 56.791 58.100 -0.020 0.000 1.112 10 Y CB 2.987 41.429 38.460 -0.029 0.000 1.170 10 Y HN 0.022 8.451 8.280 0.248 0.000 0.447 11 V N -0.075 119.854 119.914 0.025 0.000 2.864 11 V HA 0.773 5.005 4.120 0.029 -0.095 0.314 11 V C -2.404 173.641 176.094 -0.082 0.000 1.073 11 V CA -2.932 59.367 62.300 -0.001 0.000 0.956 11 V CB 3.543 35.381 31.823 0.024 0.000 1.023 11 V HN -0.037 8.109 8.190 -0.075 0.000 0.435 12 I N 2.413 122.935 120.570 -0.080 0.000 2.493 12 I HA 0.327 4.384 4.170 -0.189 0.000 0.298 12 I C -2.416 173.592 176.117 -0.182 0.000 0.998 12 I CA -3.081 58.138 61.300 -0.134 0.000 1.137 12 I CB 4.073 42.036 38.000 -0.061 0.000 1.310 12 I HN 0.853 9.040 8.210 -0.039 0.000 0.445 13 A N 6.700 129.338 122.820 -0.303 0.000 2.454 13 A HA 0.061 4.219 4.320 -0.269 0.000 0.260 13 A C 0.101 177.670 177.584 -0.025 0.000 1.106 13 A CA 0.077 51.952 52.037 -0.269 0.000 0.780 13 A CB 0.327 19.027 19.000 -0.501 0.000 1.044 13 A HN 0.152 8.094 8.150 -0.346 0.000 0.498 14 L N 2.093 123.342 121.223 0.043 0.000 2.249 14 L HA -0.027 4.334 4.340 0.034 0.000 0.207 14 L C -0.502 176.423 176.870 0.092 0.000 1.090 14 L CA 1.500 56.373 54.840 0.056 0.000 0.802 14 L CB 0.213 42.298 42.059 0.044 0.000 0.947 14 L HN 0.288 8.552 8.230 0.057 0.000 0.453 15 R N -4.615 115.980 120.500 0.158 0.000 2.774 15 R HA 0.237 4.641 4.340 0.106 0.000 0.272 15 R C -2.263 174.170 176.300 0.223 0.000 1.000 15 R CA -2.035 54.153 56.100 0.148 0.000 0.906 15 R CB 2.472 32.835 30.300 0.106 0.000 1.227 15 R HN -0.858 7.540 8.270 0.213 0.000 0.468 16 S N -0.195 115.563 115.700 0.097 0.000 2.510 16 S HA -0.165 4.473 4.470 0.101 -0.108 0.279 16 S C -0.773 173.797 174.600 -0.049 0.000 1.284 16 S CA 0.600 58.795 58.200 -0.007 0.000 1.059 16 S CB 0.969 64.036 63.200 -0.222 0.000 0.901 16 S HN 0.105 8.444 8.310 0.048 0.000 0.491 17 Y N 8.858 128.898 120.300 -0.434 0.000 2.915 17 Y HA 0.181 4.569 4.550 -0.270 0.000 0.350 17 Y C -2.418 173.248 175.900 -0.390 0.000 1.061 17 Y CA -1.944 55.870 58.100 -0.476 0.000 1.179 17 Y CB 0.279 38.282 38.460 -0.762 0.000 1.180 17 Y HN 0.261 8.309 8.280 -0.387 0.000 0.605 18 I N 4.681 125.011 120.570 -0.400 0.000 2.533 18 I HA -0.039 4.005 4.170 -0.211 0.000 0.284 18 I C -0.171 175.720 176.117 -0.375 0.000 1.109 18 I CA 0.056 61.176 61.300 -0.301 0.000 1.412 18 I CB -0.891 36.985 38.000 -0.206 0.000 1.396 18 I HN -0.092 7.916 8.210 -0.337 0.000 0.543 19 T N 3.539 117.948 114.554 -0.241 0.000 2.876 19 T HA 0.212 4.415 4.350 -0.246 0.000 0.289 19 T C -0.386 174.263 174.700 -0.086 0.000 1.014 19 T CA -1.606 60.383 62.100 -0.185 0.000 0.986 19 T CB 2.712 71.517 68.868 -0.104 0.000 1.021 19 T HN -0.048 8.096 8.240 -0.161 0.000 0.458 20 D N 1.846 122.206 120.400 -0.067 0.000 2.615 20 D HA 0.030 4.652 4.640 -0.030 0.000 0.236 20 D C -0.839 175.452 176.300 -0.014 0.000 1.233 20 D CA -0.213 53.766 54.000 -0.035 0.000 0.829 20 D CB -0.244 40.534 40.800 -0.037 0.000 1.024 20 D HN 0.326 8.648 8.370 -0.080 0.000 0.490 21 N N -0.942 117.757 118.700 -0.003 0.000 2.697 21 N HA 0.159 4.904 4.740 0.008 0.000 0.272 21 N C -0.777 174.750 175.510 0.029 0.000 1.381 21 N CA -0.759 52.299 53.050 0.013 0.000 0.797 21 N CB 2.562 41.060 38.487 0.017 0.000 1.523 21 N HN -0.639 7.650 8.380 -0.006 0.087 0.518 22 C N -0.703 118.616 119.300 0.032 0.000 2.524 22 C HA 0.156 4.644 4.460 0.047 0.000 0.284 22 C C 0.629 175.657 174.990 0.064 0.000 1.346 22 C CA 0.235 59.280 59.018 0.044 0.000 1.739 22 C CB 0.337 28.097 27.740 0.034 0.000 2.119 22 C HN 0.364 8.608 8.230 0.023 0.000 0.501 23 S N -0.719 115.011 115.700 0.050 0.000 2.365 23 S HA -0.241 4.268 4.470 0.065 0.000 0.225 23 S C 0.117 174.778 174.600 0.102 0.000 1.039 23 S CA 2.745 60.978 58.200 0.055 0.000 1.033 23 S CB -0.132 63.069 63.200 0.002 0.000 0.887 23 S HN -0.280 8.049 8.310 0.033 0.000 0.447 24 L N -3.966 117.326 121.223 0.116 0.000 2.490 24 L HA -0.135 4.539 4.340 0.249 -0.185 0.245 24 L C -0.591 176.411 176.870 0.220 0.000 1.185 24 L CA -0.558 54.408 54.840 0.210 0.000 0.813 24 L CB 0.664 42.867 42.059 0.239 0.000 1.233 24 L HN -0.692 7.585 8.230 0.085 0.004 0.489 25 L N -1.678 119.731 121.223 0.310 0.000 2.334 25 L HA 0.343 4.796 4.340 0.188 0.000 0.276 25 L C -0.960 176.019 176.870 0.181 0.000 1.014 25 L CA -1.105 53.892 54.840 0.262 0.000 0.815 25 L CB 3.205 45.478 42.059 0.357 0.000 1.268 25 L HN -0.132 8.352 8.230 0.424 0.000 0.428 26 S N 4.884 120.648 115.700 0.108 0.000 2.474 26 S HA 0.395 4.997 4.470 -0.106 -0.196 0.321 26 S C -0.760 173.905 174.600 0.108 0.000 1.080 26 S CA -1.386 56.821 58.200 0.013 0.000 1.106 26 S CB 1.562 64.775 63.200 0.022 0.000 0.984 26 S HN -0.073 8.311 8.310 0.123 0.000 0.464 27 F N 1.621 121.661 119.950 0.149 0.000 2.711 27 F HA 0.344 4.949 4.527 0.130 0.000 0.313 27 F C -2.767 173.192 175.800 0.264 0.000 1.141 27 F CA -1.807 56.279 58.000 0.143 0.000 0.941 27 F CB 0.860 39.863 39.000 0.004 0.000 1.349 27 F HN -0.465 7.550 8.300 -0.476 0.000 0.464 28 H N -0.677 118.634 119.070 0.402 0.000 2.649 28 H HA 0.325 4.997 4.556 0.194 0.000 0.337 28 H C -1.007 174.508 175.328 0.312 0.000 1.282 28 H CA -2.401 53.805 56.048 0.264 0.000 1.333 28 H CB 3.685 33.521 29.762 0.125 0.000 1.787 28 H HN 0.183 9.109 8.280 0.578 -0.299 0.632 29 R N -0.065 120.607 120.500 0.286 0.000 2.343 29 R HA -0.528 4.021 4.340 0.200 -0.089 0.326 29 R C 0.429 176.799 176.300 0.117 0.000 1.055 29 R CA 1.538 57.746 56.100 0.179 0.000 0.961 29 R CB -1.091 29.276 30.300 0.112 0.000 0.978 29 R HN 0.374 8.775 8.270 0.218 0.000 0.443 30 G N 6.947 115.777 108.800 0.049 0.000 2.391 30 G HA2 -0.324 3.630 3.960 -0.011 0.000 0.204 30 G HA3 -0.324 3.653 3.960 0.028 0.000 0.204 30 G C -0.921 173.952 174.900 -0.044 0.000 1.012 30 G CA -0.439 44.664 45.100 0.005 0.000 0.651 30 G HN 0.569 8.764 8.290 0.024 0.111 0.494 31 D N 4.397 124.772 120.400 -0.042 0.000 2.402 31 D HA -0.177 4.426 4.640 -0.062 0.000 0.268 31 D C 0.133 176.283 176.300 -0.251 0.000 1.294 31 D CA 1.286 55.225 54.000 -0.102 0.000 0.945 31 D CB -0.513 40.272 40.800 -0.026 0.000 1.112 31 D HN -0.454 7.873 8.370 0.041 0.067 0.517 32 L N 4.999 126.122 121.223 -0.166 0.000 2.499 32 L HA -0.161 4.176 4.340 -0.206 -0.121 0.273 32 L C -0.779 175.924 176.870 -0.280 0.000 1.195 32 L CA 0.747 55.480 54.840 -0.178 0.000 0.882 32 L CB 0.912 42.951 42.059 -0.034 0.000 1.133 32 L HN 0.019 8.191 8.230 -0.096 0.000 0.483 33 I N 6.427 126.768 120.570 -0.382 0.000 2.337 33 I HA 0.237 4.309 4.170 -0.407 -0.146 0.285 33 I C -0.998 174.906 176.117 -0.354 0.000 1.041 33 I CA -1.233 59.794 61.300 -0.455 0.000 1.199 33 I CB 0.394 37.897 38.000 -0.828 0.000 1.370 33 I HN 0.820 8.821 8.210 -0.349 0.000 0.470 34 K N 7.833 128.010 120.400 -0.371 0.000 2.447 34 K HA -0.097 3.686 4.320 -0.894 0.000 0.281 34 K C -1.037 175.371 176.600 -0.321 0.000 1.031 34 K CA 0.279 56.252 56.287 -0.523 0.000 1.019 34 K CB 0.719 32.965 32.500 -0.423 0.000 0.918 34 K HN 0.248 8.314 8.250 -0.307 0.000 0.476 35 L N 7.430 128.469 121.223 -0.306 0.000 2.407 35 L HA -0.072 4.256 4.340 -0.020 0.000 0.282 35 L C -0.259 176.570 176.870 -0.069 0.000 1.110 35 L CA -0.097 54.682 54.840 -0.101 0.000 0.863 35 L CB -0.994 41.037 42.059 -0.045 0.000 1.207 35 L HN -0.351 7.586 8.230 -0.488 0.000 0.454 36 L N 6.212 127.413 121.223 -0.036 0.000 2.418 36 L HA 0.295 4.638 4.340 0.004 0.000 0.265 36 L C -1.265 175.696 176.870 0.153 0.000 1.143 36 L CA -2.768 52.090 54.840 0.030 0.000 0.809 36 L CB 0.008 42.052 42.059 -0.026 0.000 1.124 36 L HN -0.465 7.727 8.230 -0.064 0.000 0.456 37 P HA 0.038 4.517 4.420 0.098 0.000 0.270 37 P C -1.669 175.723 177.300 0.152 0.000 1.242 37 P CA -0.151 63.022 63.100 0.122 0.000 0.768 37 P CB -0.142 31.607 31.700 0.082 0.000 0.820 38 V N 3.582 123.564 119.914 0.112 0.000 2.823 38 V HA 0.139 4.248 4.120 -0.018 0.000 0.312 38 V C -0.209 175.877 176.094 -0.014 0.000 1.072 38 V CA -1.490 60.823 62.300 0.022 0.000 0.937 38 V CB 2.755 34.574 31.823 -0.006 0.000 1.013 38 V HN -0.085 8.166 8.190 0.101 0.000 0.430 39 A N 6.847 129.635 122.820 -0.054 0.000 1.845 39 A HA -0.062 4.245 4.320 -0.022 0.000 0.215 39 A C 0.199 177.760 177.584 -0.038 0.000 1.195 39 A CA 1.712 53.724 52.037 -0.041 0.000 0.616 39 A CB 0.096 19.064 19.000 -0.054 0.000 0.832 39 A HN 0.224 8.318 8.150 -0.092 0.000 0.443 40 T N -3.614 110.904 114.554 -0.060 0.000 2.956 40 T HA 0.122 4.456 4.350 -0.026 0.000 0.312 40 T C -1.885 172.780 174.700 -0.058 0.000 1.151 40 T CA -0.148 61.925 62.100 -0.045 0.000 1.024 40 T CB 0.484 69.328 68.868 -0.039 0.000 1.140 40 T HN -0.335 7.850 8.240 -0.092 0.000 0.473 41 L N 3.614 124.822 121.223 -0.025 0.000 2.183 41 L HA 0.360 4.674 4.340 -0.043 0.000 0.253 41 L C -1.346 175.536 176.870 0.021 0.000 1.048 41 L CA -1.009 53.826 54.840 -0.009 0.000 0.890 41 L CB 2.030 44.103 42.059 0.024 0.000 1.476 41 L HN 0.018 8.241 8.230 -0.011 0.000 0.455 42 E N 0.131 120.376 120.200 0.075 0.000 2.232 42 E HA 0.361 4.754 4.350 0.070 0.000 0.265 42 E C -1.746 174.930 176.600 0.127 0.000 1.001 42 E CA -2.588 53.885 56.400 0.121 0.000 0.870 42 E CB 0.757 30.584 29.700 0.211 0.000 1.175 42 E HN 0.033 8.455 8.360 0.103 0.000 0.407 43 P HA -0.054 4.379 4.420 0.021 0.000 0.259 43 P C -0.975 176.329 177.300 0.007 0.000 1.635 43 P CA 0.366 63.491 63.100 0.041 0.000 1.199 43 P CB -1.071 30.648 31.700 0.030 0.000 1.850 44 G N 2.103 110.881 108.800 -0.037 0.000 2.705 44 G HA2 -0.101 3.759 3.960 -0.165 0.000 0.193 44 G HA3 -0.101 3.713 3.960 -0.242 0.000 0.193 44 G C -1.640 173.086 174.900 -0.289 0.000 1.015 44 G CA -0.263 44.727 45.100 -0.182 0.000 0.743 44 G HN 0.031 8.297 8.290 -0.008 0.019 0.476 45 W N -0.053 121.186 121.300 -0.103 0.000 2.381 45 W HA 0.246 4.799 4.660 -0.178 0.000 0.329 45 W C -0.426 175.957 176.519 -0.227 0.000 1.157 45 W CA -0.038 57.217 57.345 -0.150 0.000 1.240 45 W CB 1.128 30.537 29.460 -0.085 0.000 1.199 45 W HN -0.727 7.559 8.180 0.176 0.000 0.579 46 Q N -1.183 118.514 119.800 -0.172 0.000 2.399 46 Q HA 0.327 4.568 4.340 -0.165 0.000 0.276 46 Q C -2.156 173.678 176.000 -0.277 0.000 1.098 46 Q CA -1.833 53.712 55.803 -0.429 0.000 0.827 46 Q CB 4.689 32.805 28.738 -1.036 0.000 1.386 46 Q HN 0.713 8.876 8.270 -0.177 0.000 0.443 47 F N 1.235 121.074 119.950 -0.185 0.000 2.518 47 F HA 0.507 5.097 4.527 0.106 0.000 0.323 47 F C -1.330 174.580 175.800 0.183 0.000 1.129 47 F CA -1.796 56.229 58.000 0.043 0.000 0.920 47 F CB 3.176 42.191 39.000 0.025 0.000 1.160 47 F HN 0.277 8.611 8.300 0.056 0.000 0.440 48 G N 4.885 113.499 108.800 -0.310 0.000 2.488 48 G HA2 0.168 3.939 3.960 -0.396 0.000 0.301 48 G HA3 0.168 4.232 3.960 0.016 -0.094 0.301 48 G C -3.032 171.691 174.900 -0.295 0.000 1.339 48 G CA 0.540 45.487 45.100 -0.256 0.000 0.803 48 G HN -0.272 7.827 8.290 -0.318 0.000 0.482 49 S N -1.504 114.055 115.700 -0.236 0.000 2.532 49 S HA 0.696 5.191 4.470 -0.163 -0.123 0.301 49 S C -1.626 172.867 174.600 -0.178 0.000 1.083 49 S CA -1.414 56.676 58.200 -0.183 0.000 1.025 49 S CB 3.050 66.162 63.200 -0.147 0.000 1.056 49 S HN 0.137 8.313 8.310 -0.224 0.000 0.494 50 A N 1.817 124.562 122.820 -0.125 0.000 2.637 50 A HA 0.579 4.938 4.320 -0.186 -0.151 0.293 50 A C -0.316 177.228 177.584 -0.066 0.000 1.216 50 A CA -0.839 51.124 52.037 -0.124 0.000 0.956 50 A CB 0.328 19.282 19.000 -0.076 0.000 1.174 50 A HN -0.052 8.049 8.150 -0.082 0.000 0.525 51 G N -1.341 107.423 108.800 -0.059 0.000 3.532 51 G HA2 -0.194 3.747 3.960 -0.033 0.000 0.196 51 G HA3 -0.194 3.750 3.960 -0.027 0.000 0.196 51 G C -0.071 174.814 174.900 -0.024 0.000 2.074 51 G CA 0.345 45.425 45.100 -0.034 0.000 1.323 51 G HN -0.088 8.087 8.290 -0.075 0.070 0.439 52 G N -0.369 108.421 108.800 -0.016 0.000 2.597 52 G HA2 0.131 4.086 3.960 -0.009 0.000 0.196 52 G HA3 0.131 4.089 3.960 -0.003 0.000 0.196 52 G C -0.277 174.621 174.900 -0.003 0.000 1.176 52 G CA -0.004 45.091 45.100 -0.008 0.000 0.747 52 G HN 0.055 8.337 8.290 -0.013 0.000 0.821 53 R N 1.484 121.985 120.500 0.003 0.000 2.486 53 R HA 0.333 4.684 4.340 0.019 0.000 0.286 53 R C -1.083 175.219 176.300 0.003 0.000 0.999 53 R CA -0.543 55.566 56.100 0.016 0.000 0.993 53 R CB 1.404 31.724 30.300 0.033 0.000 1.084 53 R HN -0.249 8.023 8.270 0.003 0.000 0.487 54 S N 0.983 116.691 115.700 0.013 0.000 2.500 54 S HA 0.640 5.183 4.470 -0.080 -0.121 0.301 54 S C -1.040 173.600 174.600 0.067 0.000 1.092 54 S CA -1.517 56.666 58.200 -0.028 0.000 1.030 54 S CB 2.468 65.626 63.200 -0.069 0.000 1.031 54 S HN 0.101 8.433 8.310 0.036 0.000 0.483 55 G N -0.063 108.793 108.800 0.094 0.000 2.606 55 G HA2 0.460 4.693 3.960 0.254 0.000 0.300 55 G HA3 0.460 4.711 3.960 0.235 -0.150 0.300 55 G C -3.248 171.873 174.900 0.369 0.000 1.360 55 G CA 0.124 45.367 45.100 0.238 0.000 0.783 55 G HN -0.365 7.935 8.290 0.017 0.000 0.484 56 L N 0.353 121.808 121.223 0.386 0.000 2.265 56 L HA 0.875 5.670 4.340 0.415 -0.206 0.289 56 L C -0.216 177.011 176.870 0.595 0.000 1.033 56 L CA -1.144 53.947 54.840 0.419 0.000 0.814 56 L CB 1.324 43.499 42.059 0.194 0.000 1.203 56 L HN -0.341 8.069 8.230 0.301 0.000 0.423 57 F N 1.835 122.020 119.950 0.392 0.000 2.507 57 F HA 0.608 5.265 4.527 0.216 0.000 0.327 57 F C -2.644 173.184 175.800 0.047 0.000 1.068 57 F CA -4.143 53.991 58.000 0.224 0.000 0.965 57 F CB -0.144 39.016 39.000 0.266 0.000 1.192 57 F HN 0.108 8.480 8.300 0.120 0.000 0.476 58 P HA 0.054 4.132 4.420 -0.753 -0.110 0.271 58 P C -0.684 176.462 177.300 -0.257 0.000 1.216 58 P CA -0.592 62.203 63.100 -0.508 0.000 0.776 58 P CB 0.535 31.881 31.700 -0.591 0.000 0.881 59 A N 1.727 124.375 122.820 -0.286 0.000 2.411 59 A HA -0.040 4.240 4.320 -0.066 0.000 0.251 59 A C -0.566 176.956 177.584 -0.103 0.000 1.317 59 A CA 0.823 52.771 52.037 -0.149 0.000 0.904 59 A CB -0.462 18.445 19.000 -0.154 0.000 0.993 59 A HN 0.478 8.397 8.150 -0.385 0.000 0.504 60 D N -3.418 116.907 120.400 -0.125 0.000 2.433 60 D HA 0.069 4.668 4.640 -0.067 0.000 0.211 60 D C -0.002 176.272 176.300 -0.044 0.000 1.114 60 D CA 0.149 54.095 54.000 -0.089 0.000 0.837 60 D CB 0.587 41.315 40.800 -0.120 0.000 0.984 60 D HN 0.091 8.244 8.370 -0.176 0.112 0.505 61 I N -6.260 114.301 120.570 -0.016 0.000 4.102 61 I HA 0.393 4.581 4.170 0.030 0.000 0.325 61 I C -2.129 174.039 176.117 0.084 0.000 1.471 61 I CA -0.397 60.927 61.300 0.039 0.000 1.133 61 I CB 1.176 39.202 38.000 0.043 0.000 1.184 61 I HN -0.864 7.279 8.210 -0.018 0.056 0.451 62 V N -2.877 117.080 119.914 0.071 0.000 2.876 62 V HA 0.720 4.962 4.120 0.017 -0.113 0.312 62 V C -1.667 174.446 176.094 0.031 0.000 1.085 62 V CA -3.382 58.950 62.300 0.053 0.000 0.945 62 V CB 2.959 34.854 31.823 0.120 0.000 1.017 62 V HN -0.761 7.460 8.190 0.052 0.000 0.428 63 Q N 1.468 121.274 119.800 0.009 0.000 2.387 63 Q HA 0.567 4.916 4.340 0.014 0.000 0.273 63 Q C -2.372 173.634 176.000 0.011 0.000 1.089 63 Q CA -3.740 52.069 55.803 0.010 0.000 0.824 63 Q CB 1.881 30.622 28.738 0.006 0.000 1.367 63 Q HN 0.494 8.757 8.270 -0.011 0.000 0.443 64 P HA 0.075 4.627 4.420 0.037 -0.110 0.271 64 P C -1.156 176.159 177.300 0.024 0.000 1.218 64 P CA -0.260 62.855 63.100 0.026 0.000 0.780 64 P CB 0.497 32.210 31.700 0.022 0.000 0.901 65 A N 2.487 125.330 122.820 0.039 0.000 2.549 65 A HA 0.116 4.446 4.320 0.017 0.000 0.297 65 A C -1.754 175.847 177.584 0.028 0.000 1.061 65 A CA -0.794 51.261 52.037 0.031 0.000 0.690 65 A CB 2.386 21.405 19.000 0.031 0.000 1.287 65 A HN 0.304 8.491 8.150 0.062 0.000 0.402 66 A N -0.350 122.467 122.820 -0.005 0.000 2.583 66 A HA -0.101 4.179 4.320 -0.068 0.000 0.231 66 A C -0.433 177.092 177.584 -0.100 0.000 1.065 66 A CA 0.903 52.909 52.037 -0.052 0.000 0.760 66 A CB 0.395 19.371 19.000 -0.040 0.000 1.001 66 A HN 0.060 8.210 8.150 -0.000 0.000 0.509 67 A N 1.373 124.066 122.820 -0.212 0.000 2.354 67 A HA 0.090 4.020 4.320 -0.651 0.000 0.269 67 A C -0.951 176.457 177.584 -0.295 0.000 1.109 67 A CA -1.902 49.874 52.037 -0.436 0.000 0.800 67 A CB 0.030 18.752 19.000 -0.464 0.000 1.045 67 A HN 0.157 8.177 8.150 -0.217 0.000 0.489 68 P HA -0.017 4.393 4.420 -0.018 0.000 0.234 68 P C -1.607 175.685 177.300 -0.012 0.000 1.167 68 P CA 0.391 63.416 63.100 -0.126 0.000 0.763 68 P CB 0.353 31.961 31.700 -0.153 0.000 0.835 69 D N -0.411 119.940 120.400 -0.081 0.000 2.217 69 D HA 0.001 4.684 4.640 0.072 0.000 0.248 69 D C -1.266 175.088 176.300 0.090 0.000 1.008 69 D CA -0.704 53.307 54.000 0.018 0.000 0.914 69 D CB 0.478 41.238 40.800 -0.066 0.000 1.182 69 D HN -0.402 7.738 8.370 -0.257 0.076 0.451 70 F N -0.189 119.660 119.950 -0.168 0.000 2.499 70 F HA 0.214 4.641 4.527 -0.167 0.000 0.333 70 F C -0.125 175.537 175.800 -0.230 0.000 1.138 70 F CA -0.470 57.409 58.000 -0.202 0.000 0.945 70 F CB 2.120 40.970 39.000 -0.250 0.000 1.181 70 F HN 0.049 8.448 8.300 0.165 0.000 0.435 71 S N 4.151 119.788 115.700 -0.104 0.000 2.410 71 S HA 0.089 4.559 4.470 0.001 0.000 0.304 71 S C -0.097 174.494 174.600 -0.015 0.000 1.095 71 S CA -1.006 57.170 58.200 -0.040 0.000 1.089 71 S CB 0.022 63.212 63.200 -0.018 0.000 0.968 71 S HN 0.173 8.366 8.310 -0.196 0.000 0.480 72 F N 6.733 126.714 119.950 0.051 0.000 2.657 72 F HA -0.168 4.399 4.527 0.067 0.000 0.354 72 F C 0.504 176.319 175.800 0.025 0.000 1.148 72 F CA 1.527 59.555 58.000 0.046 0.000 1.368 72 F CB 0.589 39.610 39.000 0.035 0.000 1.036 72 F HN 0.236 8.599 8.300 0.104 0.000 0.619 73 S N 0.410 116.249 115.700 0.231 0.000 2.565 73 S HA 0.105 4.644 4.470 0.115 0.000 0.274 73 S C -1.320 173.344 174.600 0.106 0.000 1.144 73 S CA -0.688 57.586 58.200 0.124 0.000 0.849 73 S CB 1.216 64.453 63.200 0.063 0.000 1.103 73 S HN -0.121 8.363 8.310 0.291 0.000 0.455 74 K N 2.352 122.794 120.400 0.070 0.000 2.611 74 K HA -0.176 4.177 4.320 0.055 0.000 0.280 74 K C -0.167 176.466 176.600 0.054 0.000 0.964 74 K CA 0.874 57.193 56.287 0.054 0.000 1.029 74 K CB 0.510 33.031 32.500 0.035 0.000 0.862 74 K HN 0.033 8.319 8.250 0.060 0.000 0.501 75 E N 4.835 125.064 120.200 0.049 0.000 1.865 75 E HA -0.043 4.338 4.350 0.053 0.000 0.269 75 E C -0.121 176.498 176.600 0.032 0.000 1.177 75 E CA -0.198 56.229 56.400 0.045 0.000 0.932 75 E CB -0.363 29.363 29.700 0.043 0.000 1.066 75 E HN 0.220 8.607 8.360 0.045 0.000 0.405 76 Q N 3.476 123.294 119.800 0.029 0.000 2.379 76 Q HA -0.300 4.051 4.340 0.018 0.000 0.320 76 Q C -0.670 175.341 176.000 0.018 0.000 1.153 76 Q CA 0.462 56.277 55.803 0.020 0.000 0.993 76 Q CB 0.386 29.134 28.738 0.017 0.000 1.265 76 Q HN -0.244 8.046 8.270 0.033 0.000 0.423 77 R N 1.279 121.787 120.500 0.014 0.000 2.410 77 R HA 0.068 4.416 4.340 0.013 0.000 0.288 77 R C 0.321 176.628 176.300 0.010 0.000 1.051 77 R CA 0.033 56.141 56.100 0.012 0.000 1.021 77 R CB 0.687 30.993 30.300 0.010 0.000 1.032 77 R HN 0.188 8.466 8.270 0.012 0.000 0.481 78 S N 4.571 120.277 115.700 0.010 0.000 2.614 78 S HA 0.021 4.497 4.470 0.009 0.000 0.265 78 S C 0.440 175.044 174.600 0.007 0.000 1.303 78 S CA -0.210 57.995 58.200 0.009 0.000 1.000 78 S CB 0.893 64.098 63.200 0.009 0.000 0.935 78 S HN 0.057 8.373 8.310 0.010 0.000 0.551 79 G N -0.132 108.672 108.800 0.006 0.000 2.248 79 G HA2 -0.059 3.903 3.960 0.005 0.000 0.260 79 G HA3 -0.059 3.903 3.960 0.004 0.000 0.260 79 G C 0.347 175.250 174.900 0.004 0.000 1.214 79 G CA 0.129 45.231 45.100 0.005 0.000 0.979 79 G HN -0.065 8.228 8.290 0.006 0.000 0.454 80 S N 2.833 118.535 115.700 0.004 0.000 2.359 80 S HA -0.250 4.222 4.470 0.004 0.000 0.223 80 S C 1.139 175.741 174.600 0.003 0.000 1.039 80 S CA 1.686 59.889 58.200 0.004 0.000 1.042 80 S CB 0.248 63.450 63.200 0.004 0.000 0.915 80 S HN 0.091 8.404 8.310 0.004 0.000 0.439 81 G N 1.417 110.219 108.800 0.003 0.000 2.403 81 G HA2 -0.111 3.850 3.960 0.003 0.000 0.393 81 G HA3 -0.111 3.850 3.960 0.003 0.000 0.393 81 G C -2.842 172.060 174.900 0.002 0.000 1.106 81 G CA -0.785 44.317 45.100 0.003 0.000 1.305 81 G HN -0.337 7.955 8.290 0.003 0.000 0.628 82 P HA 0.213 4.634 4.420 0.002 0.000 0.271 82 P C -0.515 176.786 177.300 0.002 0.000 1.226 82 P CA -0.537 62.564 63.100 0.002 0.000 0.765 82 P CB 0.870 32.571 31.700 0.002 0.000 0.835 83 S N 1.918 117.619 115.700 0.001 0.000 2.356 83 S HA -0.054 4.417 4.470 0.001 0.000 0.219 83 S C 0.648 175.249 174.600 0.001 0.000 1.036 83 S CA 0.589 58.790 58.200 0.001 0.000 0.965 83 S CB 0.352 63.553 63.200 0.001 0.000 0.864 83 S HN 0.185 8.496 8.310 0.002 0.000 0.471 84 S N 3.161 118.862 115.700 0.001 0.000 2.465 84 S HA -0.027 4.444 4.470 0.001 0.000 0.280 84 S C 0.552 175.153 174.600 0.001 0.000 1.232 84 S CA 0.136 58.337 58.200 0.001 0.000 1.066 84 S CB 0.020 63.221 63.200 0.001 0.000 0.929 84 S HN -0.259 8.052 8.310 0.001 0.000 0.494 85 G N 0.000 108.801 108.800 0.001 0.000 5.446 85 G HA2 0.000 nan 3.960 nan 0.000 0.244 85 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 85 G CA 0.000 45.100 45.100 0.001 0.000 0.502 85 G HN 0.000 8.291 8.290 0.001 0.000 0.925