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 1wvo_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSVV AKVKIPEGTI LTMDMLTVKV GEPKGYPPED IFNLVGKKVL DATA SEQUENCE VTVEEDDTIM EELVDNHGKK IKSSGPSSG 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N -0.548 115.150 115.700 -0.003 0.000 2.341 2 S HA -0.003 4.464 4.470 -0.005 0.000 0.216 2 S C 0.544 175.141 174.600 -0.006 0.000 1.034 2 S CA 0.326 58.523 58.200 -0.005 0.000 0.964 2 S CB 0.504 63.700 63.200 -0.005 0.000 0.882 2 S HN -0.116 8.193 8.310 -0.003 0.000 0.469 3 S N 3.301 118.998 115.700 -0.005 0.000 2.563 3 S HA -0.056 4.410 4.470 -0.007 0.000 0.294 3 S C -0.394 174.203 174.600 -0.006 0.000 1.279 3 S CA 0.881 59.077 58.200 -0.006 0.000 1.069 3 S CB 0.464 63.662 63.200 -0.005 0.000 0.828 3 S HN -0.329 7.978 8.310 -0.005 0.000 0.497 4 G N 3.656 112.452 108.800 -0.008 0.000 2.562 4 G HA2 0.111 4.067 3.960 -0.006 0.000 0.298 4 G HA3 0.111 4.066 3.960 -0.008 0.000 0.298 4 G C -0.523 174.371 174.900 -0.010 0.000 1.499 4 G CA 0.060 45.155 45.100 -0.008 0.000 1.036 4 G HN -0.153 8.131 8.290 -0.009 0.000 0.543 5 S N 7.625 123.320 115.700 -0.008 0.000 3.033 5 S HA 0.008 4.535 4.470 -0.010 -0.063 0.258 5 S C 0.967 175.562 174.600 -0.009 0.000 1.207 5 S CA 0.005 58.200 58.200 -0.008 0.000 1.248 5 S CB -1.051 62.145 63.200 -0.006 0.000 0.932 5 S HN 0.438 8.744 8.310 -0.006 0.000 0.472 6 S N 1.004 116.698 115.700 -0.011 0.000 2.392 6 S HA -0.335 4.129 4.470 -0.009 0.000 0.232 6 S C 0.671 175.263 174.600 -0.013 0.000 1.041 6 S CA 1.924 60.117 58.200 -0.012 0.000 1.026 6 S CB 0.333 63.523 63.200 -0.017 0.000 0.845 6 S HN -0.190 7.993 8.310 -0.012 0.120 0.465 7 G N 0.531 109.322 108.800 -0.015 0.000 2.610 7 G HA2 -0.315 3.796 3.960 -0.010 0.000 0.304 7 G HA3 -0.315 3.652 3.960 -0.010 -0.013 0.304 7 G C -2.061 172.831 174.900 -0.014 0.000 1.309 7 G CA -0.932 44.160 45.100 -0.012 0.000 0.906 7 G HN -0.363 7.905 8.290 -0.016 0.013 0.521 8 S N -1.208 114.488 115.700 -0.006 0.000 2.568 8 S HA 0.630 5.236 4.470 -0.002 -0.137 0.293 8 S C 0.091 174.700 174.600 0.014 0.000 1.089 8 S CA -1.713 56.489 58.200 0.004 0.000 0.945 8 S CB 3.891 67.096 63.200 0.008 0.000 1.077 8 S HN -0.225 8.082 8.310 -0.004 0.000 0.485 9 V N 4.102 124.038 119.914 0.037 0.000 2.397 9 V HA 0.140 4.446 4.120 0.003 -0.183 0.262 9 V C -0.189 175.918 176.094 0.022 0.000 1.047 9 V CA 1.045 63.361 62.300 0.026 0.000 1.003 9 V CB -0.903 30.940 31.823 0.034 0.000 1.037 9 V HN 0.162 8.392 8.190 0.067 0.000 0.480 10 V N 3.949 123.867 119.914 0.007 0.000 2.713 10 V HA 0.673 4.895 4.120 0.007 -0.098 0.307 10 V C -1.552 174.539 176.094 -0.006 0.000 1.052 10 V CA -3.278 59.024 62.300 0.003 0.000 0.967 10 V CB 2.499 34.323 31.823 0.002 0.000 1.019 10 V HN -0.059 8.132 8.190 0.001 0.000 0.459 11 A N 1.709 124.524 122.820 -0.008 0.000 2.492 11 A HA 0.024 4.445 4.320 -0.016 -0.110 0.254 11 A C -0.369 177.210 177.584 -0.008 0.000 1.091 11 A CA 0.083 52.113 52.037 -0.012 0.000 0.768 11 A CB 0.164 19.156 19.000 -0.013 0.000 1.028 11 A HN 0.288 8.434 8.150 -0.006 0.000 0.498 12 K N 5.280 125.675 120.400 -0.008 0.000 2.296 12 K HA -0.110 4.208 4.320 -0.004 0.000 0.200 12 K C -0.547 176.051 176.600 -0.004 0.000 1.048 12 K CA 1.559 57.843 56.287 -0.005 0.000 0.966 12 K CB 0.370 32.868 32.500 -0.004 0.000 0.754 12 K HN 0.455 8.580 8.250 -0.010 0.119 0.466 13 V N -8.887 111.024 119.914 -0.006 0.000 3.202 13 V HA 0.217 4.335 4.120 -0.004 0.000 0.306 13 V C -2.227 173.863 176.094 -0.007 0.000 1.283 13 V CA -3.312 58.985 62.300 -0.005 0.000 1.065 13 V CB 3.134 34.954 31.823 -0.004 0.000 1.079 13 V HN -0.923 7.231 8.190 -0.008 0.031 0.448 14 K N 0.924 121.320 120.400 -0.007 0.000 2.416 14 K HA -0.211 4.130 4.320 -0.008 -0.027 0.283 14 K C -0.518 176.077 176.600 -0.010 0.000 1.037 14 K CA 0.827 57.109 56.287 -0.008 0.000 0.995 14 K CB 0.048 32.545 32.500 -0.006 0.000 0.938 14 K HN 0.004 8.251 8.250 -0.005 0.000 0.475 15 I N 7.157 127.720 120.570 -0.012 0.000 2.388 15 I HA 0.418 4.580 4.170 -0.013 0.000 0.281 15 I C -2.069 174.038 176.117 -0.015 0.000 1.046 15 I CA -3.519 57.772 61.300 -0.015 0.000 1.187 15 I CB 0.878 38.865 38.000 -0.021 0.000 1.351 15 I HN 0.240 8.321 8.210 -0.013 0.120 0.472 16 P HA -0.028 4.385 4.420 -0.011 0.000 0.269 16 P C -0.054 177.238 177.300 -0.015 0.000 1.209 16 P CA -0.996 62.096 63.100 -0.012 0.000 0.776 16 P CB 0.327 32.021 31.700 -0.009 0.000 0.876 17 E N 3.850 124.041 120.200 -0.015 0.000 2.467 17 E HA -0.611 3.818 4.350 -0.021 -0.091 0.264 17 E C 1.159 177.750 176.600 -0.016 0.000 1.020 17 E CA 1.764 58.154 56.400 -0.017 0.000 0.945 17 E CB 0.019 29.710 29.700 -0.015 0.000 0.942 17 E HN -0.130 8.222 8.360 -0.013 0.000 0.449 18 G N 6.198 114.987 108.800 -0.019 0.000 2.179 18 G HA2 -0.428 3.521 3.960 -0.019 0.000 0.260 18 G HA3 -0.428 3.524 3.960 -0.014 0.000 0.260 18 G C -0.758 174.132 174.900 -0.017 0.000 0.977 18 G CA 0.491 45.581 45.100 -0.017 0.000 0.641 18 G HN 0.388 8.665 8.290 -0.023 0.000 0.533 19 T N 2.909 117.452 114.554 -0.018 0.000 2.889 19 T HA 0.127 4.469 4.350 -0.013 0.000 0.291 19 T C -0.802 173.886 174.700 -0.021 0.000 0.995 19 T CA 0.627 62.717 62.100 -0.017 0.000 1.092 19 T CB 0.958 69.817 68.868 -0.015 0.000 0.954 19 T HN -0.645 7.501 8.240 -0.020 0.082 0.506 20 I N 4.990 125.550 120.570 -0.016 0.000 2.519 20 I HA 0.182 4.527 4.170 -0.025 -0.191 0.287 20 I C 0.296 176.403 176.117 -0.017 0.000 1.047 20 I CA -1.485 59.805 61.300 -0.017 0.000 1.381 20 I CB 0.285 38.281 38.000 -0.007 0.000 1.417 20 I HN 0.235 8.439 8.210 -0.012 0.000 0.540 21 L N 8.014 129.222 121.223 -0.025 0.000 2.439 21 L HA 0.108 4.434 4.340 -0.024 0.000 0.269 21 L C -0.778 176.089 176.870 -0.005 0.000 1.179 21 L CA 0.549 55.375 54.840 -0.024 0.000 0.828 21 L CB 0.388 42.419 42.059 -0.046 0.000 1.106 21 L HN 0.433 8.644 8.230 -0.033 0.000 0.467 22 T N -3.830 110.724 114.554 -0.001 0.000 2.868 22 T HA 0.135 4.500 4.350 0.025 0.000 0.306 22 T C 0.529 175.238 174.700 0.014 0.000 1.224 22 T CA -2.306 59.802 62.100 0.014 0.000 1.012 22 T CB 2.788 71.663 68.868 0.012 0.000 1.221 22 T HN -0.246 7.989 8.240 -0.008 0.000 0.499 23 M N 1.526 121.144 119.600 0.030 0.000 2.374 23 M HA -0.200 4.289 4.480 0.015 0.000 0.264 23 M C 1.582 177.892 176.300 0.017 0.000 1.067 23 M CA 1.822 57.138 55.300 0.028 0.000 1.103 23 M CB -1.149 31.484 32.600 0.054 0.000 1.402 23 M HN 0.637 8.953 8.290 0.043 0.000 0.444 24 D N -0.460 119.950 120.400 0.016 0.000 2.350 24 D HA -0.153 4.494 4.640 0.012 0.000 0.216 24 D C 0.483 176.786 176.300 0.004 0.000 0.968 24 D CA 2.186 56.192 54.000 0.011 0.000 0.894 24 D CB -0.098 40.709 40.800 0.011 0.000 0.909 24 D HN 0.501 8.853 8.370 0.019 0.029 0.520 25 M N -2.842 116.758 119.600 0.000 0.000 2.412 25 M HA 0.092 4.570 4.480 -0.004 0.000 0.315 25 M C -1.463 174.831 176.300 -0.010 0.000 1.092 25 M CA -0.062 55.235 55.300 -0.005 0.000 0.974 25 M CB 1.424 34.019 32.600 -0.008 0.000 1.437 25 M HN -0.655 7.470 8.290 0.001 0.166 0.524 26 L N -1.929 119.289 121.223 -0.009 0.000 2.327 26 L HA 0.703 5.158 4.340 -0.016 -0.124 0.258 26 L C -0.976 175.887 176.870 -0.011 0.000 1.024 26 L CA -1.346 53.485 54.840 -0.015 0.000 0.825 26 L CB 4.187 46.230 42.059 -0.025 0.000 1.386 26 L HN -0.527 7.530 8.230 -0.004 0.171 0.417 27 T N -1.115 113.430 114.554 -0.013 0.000 2.739 27 T HA 0.258 4.601 4.350 -0.012 0.000 0.303 27 T C -2.632 172.060 174.700 -0.013 0.000 1.389 27 T CA -1.470 60.624 62.100 -0.011 0.000 1.001 27 T CB 2.838 71.703 68.868 -0.005 0.000 1.436 27 T HN 0.238 8.469 8.240 -0.015 0.000 0.500 28 V N 2.017 121.923 119.914 -0.013 0.000 2.409 28 V HA 0.433 4.742 4.120 -0.008 -0.195 0.290 28 V C -1.765 174.325 176.094 -0.007 0.000 1.017 28 V CA -1.743 60.549 62.300 -0.012 0.000 0.841 28 V CB 2.370 34.180 31.823 -0.021 0.000 1.003 28 V HN 0.194 8.378 8.190 -0.010 0.000 0.426 29 K N 9.735 130.132 120.400 -0.004 0.000 2.167 29 K HA 0.060 4.378 4.320 -0.003 0.000 0.275 29 K C -0.856 175.742 176.600 -0.004 0.000 1.103 29 K CA -1.825 54.461 56.287 -0.003 0.000 0.963 29 K CB -1.341 31.158 32.500 -0.001 0.000 1.243 29 K HN 0.420 8.669 8.250 -0.002 0.000 0.407 30 V N 5.628 125.539 119.914 -0.004 0.000 2.584 30 V HA -0.525 3.681 4.120 -0.007 -0.090 0.303 30 V C -0.074 176.017 176.094 -0.004 0.000 1.035 30 V CA 1.671 63.968 62.300 -0.005 0.000 1.172 30 V CB 0.059 31.880 31.823 -0.003 0.000 0.896 30 V HN -0.058 8.130 8.190 -0.004 0.000 0.486 31 G N 8.067 116.864 108.800 -0.006 0.000 4.460 31 G HA2 0.014 3.971 3.960 -0.005 0.000 0.182 31 G HA3 0.014 3.972 3.960 -0.005 0.000 0.182 31 G C -2.247 172.649 174.900 -0.007 0.000 1.512 31 G CA 0.572 45.669 45.100 -0.005 0.000 0.856 31 G HN 0.461 8.736 8.290 -0.007 0.011 0.289 32 E N 0.247 120.442 120.200 -0.009 0.000 2.366 32 E HA 0.486 4.828 4.350 -0.012 0.000 0.278 32 E C -2.285 174.306 176.600 -0.015 0.000 0.923 32 E CA -3.010 53.383 56.400 -0.011 0.000 0.761 32 E CB 1.063 30.758 29.700 -0.009 0.000 1.231 32 E HN -0.647 7.708 8.360 -0.008 0.000 0.443 33 P HA 0.055 4.642 4.420 -0.031 -0.185 0.235 33 P C -1.487 175.794 177.300 -0.031 0.000 1.725 33 P CA -0.728 62.353 63.100 -0.032 0.000 0.894 33 P CB -1.736 29.939 31.700 -0.042 0.000 1.704 34 K N 1.204 121.594 120.400 -0.017 0.000 2.171 34 K HA -0.112 4.200 4.320 -0.015 0.000 0.274 34 K C -0.385 176.215 176.600 -0.000 0.000 1.110 34 K CA -0.093 56.187 56.287 -0.010 0.000 0.952 34 K CB -0.663 31.834 32.500 -0.005 0.000 1.309 34 K HN -0.225 7.910 8.250 -0.013 0.107 0.414 35 G N 5.302 114.101 108.800 -0.002 0.000 2.204 35 G HA2 -0.231 3.757 3.960 0.047 0.000 0.153 35 G HA3 -0.231 3.761 3.960 0.053 0.000 0.153 35 G C -2.054 172.857 174.900 0.019 0.000 1.295 35 G CA -0.315 44.806 45.100 0.035 0.000 1.257 35 G HN -0.536 7.742 8.290 -0.020 0.000 0.495 36 Y N 3.348 123.633 120.300 -0.025 0.000 2.308 36 Y HA 0.407 4.943 4.550 -0.024 0.000 0.329 36 Y C -1.778 174.100 175.900 -0.037 0.000 1.111 36 Y CA -1.983 56.099 58.100 -0.030 0.000 1.179 36 Y CB 1.863 40.302 38.460 -0.035 0.000 1.201 36 Y HN -0.099 8.289 8.280 0.181 0.000 0.483 37 P HA 0.443 4.806 4.420 -0.095 0.000 0.278 37 P C -2.123 175.155 177.300 -0.036 0.000 1.238 37 P CA -2.344 60.676 63.100 -0.134 0.000 0.794 37 P CB 0.414 32.003 31.700 -0.185 0.000 0.955 38 P HA -0.090 4.281 4.420 -0.081 0.000 0.245 38 P C 0.645 177.874 177.300 -0.120 0.000 1.212 38 P CA 0.508 63.562 63.100 -0.076 0.000 0.774 38 P CB 0.570 32.234 31.700 -0.060 0.000 0.999 39 E N -0.617 119.541 120.200 -0.071 0.000 2.060 39 E HA -0.128 4.212 4.350 -0.017 0.000 0.189 39 E C 0.672 177.260 176.600 -0.021 0.000 0.974 39 E CA 2.496 58.876 56.400 -0.033 0.000 0.808 39 E CB -0.325 29.371 29.700 -0.008 0.000 0.768 39 E HN 0.158 8.391 8.360 -0.059 0.091 0.453 40 D N -0.890 119.517 120.400 0.012 0.000 2.328 40 D HA -0.009 4.714 4.640 0.138 0.000 0.226 40 D C 1.692 178.044 176.300 0.088 0.000 1.066 40 D CA 0.981 55.049 54.000 0.114 0.000 0.861 40 D CB -0.834 40.083 40.800 0.195 0.000 0.912 40 D HN -0.340 8.025 8.370 -0.009 0.000 0.521 41 I N 0.752 121.244 120.570 -0.131 0.000 2.181 41 I HA -0.541 3.596 4.170 -0.054 0.000 0.247 41 I C 0.729 176.690 176.117 -0.259 0.000 1.081 41 I CA 3.177 64.326 61.300 -0.251 0.000 1.340 41 I CB 0.082 37.819 38.000 -0.439 0.000 1.036 41 I HN -0.535 7.375 8.210 -0.173 0.196 0.417 42 F N -3.610 116.381 119.950 0.068 0.000 2.216 42 F HA -0.382 4.166 4.527 0.036 0.000 0.300 42 F C 0.805 176.639 175.800 0.057 0.000 1.085 42 F CA 2.404 60.433 58.000 0.049 0.000 1.326 42 F CB -0.968 38.057 39.000 0.041 0.000 1.027 42 F HN -0.184 7.616 8.300 -0.813 0.012 0.497 43 N N -3.819 115.009 118.700 0.213 0.000 2.223 43 N HA -0.264 4.619 4.740 0.239 0.000 0.185 43 N C 0.669 176.248 175.510 0.116 0.000 1.016 43 N CA 2.075 55.250 53.050 0.209 0.000 0.863 43 N CB 0.396 39.026 38.487 0.239 0.000 0.983 43 N HN -0.208 8.178 8.380 0.202 0.115 0.429 44 L N -3.646 117.565 121.223 -0.020 0.000 2.072 44 L HA -0.208 4.006 4.340 -0.210 0.000 0.205 44 L C 0.536 177.376 176.870 -0.051 0.000 1.079 44 L CA 1.881 56.639 54.840 -0.135 0.000 0.752 44 L CB 0.380 42.309 42.059 -0.216 0.000 0.906 44 L HN -0.594 7.489 8.230 -0.007 0.142 0.436 45 V N -1.984 117.937 119.914 0.012 0.000 2.382 45 V HA -0.431 3.695 4.120 0.009 0.000 0.250 45 V C -0.411 175.718 176.094 0.059 0.000 1.069 45 V CA 2.284 64.608 62.300 0.040 0.000 1.130 45 V CB -1.396 30.476 31.823 0.082 0.000 1.165 45 V HN -0.781 7.340 8.190 0.029 0.087 0.483 46 G N 3.963 112.780 108.800 0.029 0.000 2.672 46 G HA2 -0.142 3.837 3.960 0.030 0.000 0.197 46 G HA3 -0.142 3.859 3.960 0.068 0.000 0.197 46 G C -0.754 174.154 174.900 0.013 0.000 0.995 46 G CA -0.597 44.526 45.100 0.038 0.000 0.754 46 G HN -0.230 8.061 8.290 0.002 0.000 0.505 47 K N 0.749 121.129 120.400 -0.034 0.000 2.102 47 K HA 0.116 4.384 4.320 -0.087 0.000 0.244 47 K C -1.828 174.728 176.600 -0.072 0.000 1.021 47 K CA -0.305 55.926 56.287 -0.092 0.000 0.913 47 K CB 1.794 34.184 32.500 -0.183 0.000 1.062 47 K HN -0.116 8.003 8.250 -0.041 0.106 0.485 48 K N 0.969 121.323 120.400 -0.077 0.000 2.221 48 K HA 0.568 5.046 4.320 -0.046 -0.186 0.258 48 K C -0.582 175.978 176.600 -0.066 0.000 0.944 48 K CA -1.510 54.742 56.287 -0.057 0.000 0.823 48 K CB 2.357 34.832 32.500 -0.041 0.000 1.113 48 K HN 0.339 8.531 8.250 -0.095 0.000 0.431 49 V N 2.111 121.992 119.914 -0.054 0.000 2.834 49 V HA 0.381 4.604 4.120 -0.066 -0.143 0.301 49 V C -0.310 175.760 176.094 -0.041 0.000 1.066 49 V CA -1.664 60.604 62.300 -0.053 0.000 1.052 49 V CB 0.356 32.153 31.823 -0.045 0.000 1.021 49 V HN 0.108 8.271 8.190 -0.045 0.000 0.480 50 L N 3.427 124.627 121.223 -0.039 0.000 2.590 50 L HA 0.095 4.419 4.340 -0.027 0.000 0.227 50 L C -0.619 176.237 176.870 -0.022 0.000 1.099 50 L CA 0.620 55.443 54.840 -0.029 0.000 0.872 50 L CB 0.598 42.639 42.059 -0.029 0.000 1.088 50 L HN 0.721 8.827 8.230 -0.044 0.099 0.479 51 V N -6.192 113.709 119.914 -0.023 0.000 3.159 51 V HA 0.416 4.527 4.120 -0.015 0.000 0.308 51 V C -1.492 174.591 176.094 -0.018 0.000 1.190 51 V CA -3.070 59.219 62.300 -0.017 0.000 1.037 51 V CB 2.854 34.668 31.823 -0.014 0.000 1.060 51 V HN -0.701 7.427 8.190 -0.028 0.045 0.437 52 T N 3.848 118.394 114.554 -0.014 0.000 2.848 52 T HA -0.028 4.562 4.350 -0.014 -0.249 0.283 52 T C -0.056 174.637 174.700 -0.012 0.000 0.919 52 T CA 0.619 62.711 62.100 -0.013 0.000 1.071 52 T CB -0.430 68.432 68.868 -0.010 0.000 0.912 52 T HN -0.017 8.215 8.240 -0.012 0.000 0.570 53 V N 7.431 127.336 119.914 -0.015 0.000 2.924 53 V HA -0.193 3.920 4.120 -0.012 0.000 0.305 53 V C -0.154 175.934 176.094 -0.011 0.000 1.073 53 V CA -0.224 62.068 62.300 -0.014 0.000 1.098 53 V CB 0.444 32.256 31.823 -0.018 0.000 1.000 53 V HN 0.325 8.504 8.190 -0.017 0.000 0.484 54 E N 4.830 125.025 120.200 -0.008 0.000 2.239 54 E HA 0.175 4.521 4.350 -0.007 0.000 0.261 54 E C -1.196 175.400 176.600 -0.006 0.000 1.016 54 E CA -1.963 54.433 56.400 -0.006 0.000 0.882 54 E CB 2.185 31.882 29.700 -0.005 0.000 1.190 54 E HN 0.125 8.480 8.360 -0.008 0.000 0.415 55 E N 1.223 121.420 120.200 -0.005 0.000 2.413 55 E HA -0.333 4.062 4.350 -0.005 -0.048 0.263 55 E C -0.049 176.549 176.600 -0.004 0.000 1.015 55 E CA 2.263 58.660 56.400 -0.004 0.000 0.916 55 E CB 0.158 29.856 29.700 -0.003 0.000 0.947 55 E HN 0.259 8.617 8.360 -0.005 0.000 0.440 56 D N 1.488 121.886 120.400 -0.003 0.000 3.070 56 D HA -0.490 4.261 4.640 -0.002 -0.112 0.220 56 D C -1.383 174.916 176.300 -0.002 0.000 1.176 56 D CA 1.365 55.364 54.000 -0.002 0.000 0.924 56 D CB -1.572 39.227 40.800 -0.002 0.000 1.124 56 D HN 0.179 8.547 8.370 -0.004 0.000 0.411 57 D N 0.101 120.500 120.400 -0.002 0.000 2.339 57 D HA -0.033 4.607 4.640 -0.000 0.000 0.245 57 D C -0.011 176.290 176.300 0.001 0.000 1.115 57 D CA 1.125 55.124 54.000 -0.001 0.000 0.917 57 D CB 1.945 42.743 40.800 -0.003 0.000 1.192 57 D HN -0.851 7.439 8.370 -0.004 0.078 0.428 58 T N 3.760 118.317 114.554 0.006 0.000 2.727 58 T HA -0.009 4.350 4.350 0.016 0.000 0.295 58 T C -0.259 174.451 174.700 0.017 0.000 0.915 58 T CA 0.828 62.937 62.100 0.014 0.000 1.066 58 T CB 0.115 68.992 68.868 0.015 0.000 0.891 58 T HN 0.110 8.353 8.240 0.005 0.000 0.516 59 I N 7.194 127.777 120.570 0.021 0.000 2.575 59 I HA -0.079 4.088 4.170 -0.005 0.000 0.285 59 I C -1.550 174.601 176.117 0.057 0.000 1.085 59 I CA -0.011 61.296 61.300 0.010 0.000 1.403 59 I CB 0.174 38.161 38.000 -0.021 0.000 1.409 59 I HN -0.181 8.043 8.210 0.023 0.000 0.557 60 M N 3.453 123.079 119.600 0.043 0.000 2.658 60 M HA 0.106 4.708 4.480 0.205 0.000 0.295 60 M C 0.954 177.294 176.300 0.066 0.000 1.248 60 M CA -1.876 53.486 55.300 0.102 0.000 0.843 60 M CB 3.342 35.980 32.600 0.063 0.000 1.749 60 M HN -0.232 8.058 8.290 0.001 0.000 0.464 61 E N 2.316 122.607 120.200 0.152 0.000 2.204 61 E HA -0.334 3.998 4.350 -0.029 0.000 0.194 61 E C 1.256 177.867 176.600 0.018 0.000 0.989 61 E CA 3.047 59.502 56.400 0.091 0.000 0.824 61 E CB 0.012 29.847 29.700 0.226 0.000 0.756 61 E HN 0.670 9.168 8.360 0.229 0.000 0.477 62 E N -4.025 116.190 120.200 0.025 0.000 2.418 62 E HA -0.170 4.181 4.350 0.002 0.000 0.197 62 E C 0.443 177.035 176.600 -0.013 0.000 1.026 62 E CA 1.642 58.045 56.400 0.005 0.000 0.862 62 E CB -0.670 29.037 29.700 0.011 0.000 0.799 62 E HN 0.226 8.595 8.360 0.045 0.018 0.518 63 L N -1.569 119.640 121.223 -0.023 0.000 2.592 63 L HA 0.129 4.452 4.340 -0.027 0.000 0.227 63 L C -0.918 175.917 176.870 -0.059 0.000 1.127 63 L CA -0.163 54.656 54.840 -0.035 0.000 0.884 63 L CB 0.680 42.721 42.059 -0.030 0.000 1.065 63 L HN -0.606 7.436 8.230 -0.018 0.178 0.457 64 V N -5.948 113.917 119.914 -0.081 0.000 2.680 64 V HA 0.686 4.911 4.120 -0.097 -0.163 0.309 64 V C -0.966 175.065 176.094 -0.105 0.000 1.052 64 V CA -3.625 58.608 62.300 -0.112 0.000 0.908 64 V CB 2.155 33.872 31.823 -0.176 0.000 1.001 64 V HN -0.765 7.330 8.190 -0.074 0.050 0.431 65 D N 3.383 123.723 120.400 -0.100 0.000 2.371 65 D HA -0.108 4.492 4.640 -0.066 0.000 0.242 65 D C -0.658 175.559 176.300 -0.139 0.000 1.218 65 D CA 0.209 54.156 54.000 -0.088 0.000 0.945 65 D CB 2.137 42.899 40.800 -0.064 0.000 1.137 65 D HN -0.059 8.253 8.370 -0.097 0.000 0.464 66 N N -0.677 117.959 118.700 -0.106 0.000 2.288 66 N HA -0.187 4.437 4.740 -0.194 0.000 0.237 66 N C -0.413 175.008 175.510 -0.147 0.000 1.311 66 N CA -0.026 52.949 53.050 -0.126 0.000 0.909 66 N CB 0.888 39.363 38.487 -0.019 0.000 1.167 66 N HN 0.036 8.378 8.380 -0.062 0.000 0.476 67 H N -1.154 117.916 119.070 -0.001 0.000 2.771 67 H HA 0.058 4.612 4.556 -0.004 0.000 0.364 67 H C 0.514 175.842 175.328 0.001 0.000 1.133 67 H CA 1.092 57.139 56.048 0.000 0.000 1.423 67 H CB 0.651 30.417 29.762 0.006 0.000 1.425 67 H HN 0.109 8.398 8.280 0.016 0.000 0.606 68 G N 2.236 111.109 108.800 0.121 0.000 4.873 68 G HA2 0.090 4.083 3.960 0.056 0.000 0.314 68 G HA3 0.090 4.076 3.960 0.044 0.000 0.314 68 G C -0.747 174.190 174.900 0.061 0.000 1.426 68 G CA -0.001 45.138 45.100 0.066 0.000 1.136 68 G HN 0.461 8.832 8.290 0.135 0.000 0.589 69 K N 1.366 121.806 120.400 0.066 0.000 2.159 69 K HA 0.025 4.363 4.320 0.030 0.000 0.210 69 K C 0.458 177.071 176.600 0.022 0.000 1.026 69 K CA 0.298 56.605 56.287 0.035 0.000 0.959 69 K CB 0.057 32.566 32.500 0.014 0.000 0.890 69 K HN -0.344 7.910 8.250 0.087 0.049 0.459 70 K N 1.091 121.504 120.400 0.022 0.000 2.466 70 K HA -0.079 4.246 4.320 0.009 0.000 0.278 70 K C 1.252 177.861 176.600 0.015 0.000 1.048 70 K CA 0.287 56.583 56.287 0.015 0.000 1.088 70 K CB 0.099 32.609 32.500 0.018 0.000 0.884 70 K HN -0.228 8.040 8.250 0.030 0.000 0.478 71 I N 1.243 121.819 120.570 0.010 0.000 3.496 71 I HA -0.059 4.117 4.170 0.010 0.000 0.301 71 I C -1.146 174.976 176.117 0.008 0.000 1.217 71 I CA 0.025 61.331 61.300 0.009 0.000 1.258 71 I CB -1.701 36.302 38.000 0.006 0.000 1.047 71 I HN 0.362 8.576 8.210 0.008 0.000 0.502 72 K N 1.312 121.718 120.400 0.010 0.000 2.542 72 K HA 0.235 4.560 4.320 0.008 0.000 0.259 72 K C -1.115 175.492 176.600 0.010 0.000 0.932 72 K CA -0.531 55.762 56.287 0.009 0.000 0.820 72 K CB 2.842 35.346 32.500 0.008 0.000 1.345 72 K HN -0.473 7.689 8.250 0.013 0.095 0.432 73 S N 4.043 119.748 115.700 0.009 0.000 2.423 73 S HA 0.074 4.550 4.470 0.010 0.000 0.302 73 S C -0.505 174.100 174.600 0.009 0.000 1.143 73 S CA 1.119 59.324 58.200 0.009 0.000 1.080 73 S CB -0.203 63.002 63.200 0.007 0.000 1.081 73 S HN 0.206 8.521 8.310 0.008 0.000 0.522 74 S N 3.207 118.914 115.700 0.011 0.000 2.567 74 S HA 0.184 4.660 4.470 0.010 0.000 0.270 74 S C -1.689 172.920 174.600 0.014 0.000 1.152 74 S CA -0.123 58.084 58.200 0.011 0.000 0.835 74 S CB 1.597 64.803 63.200 0.011 0.000 1.115 74 S HN 0.092 8.410 8.310 0.013 0.000 0.459 75 G N 1.751 110.559 108.800 0.014 0.000 2.768 75 G HA2 -0.062 3.908 3.960 0.017 0.000 0.666 75 G HA3 -0.062 3.909 3.960 0.019 0.000 0.666 75 G C -2.538 172.369 174.900 0.013 0.000 1.162 75 G CA -0.859 44.250 45.100 0.016 0.000 1.226 75 G HN -0.109 8.188 8.290 0.012 0.000 0.535 76 P HA 0.185 4.610 4.420 0.008 0.000 0.274 76 P C -0.427 176.878 177.300 0.009 0.000 1.231 76 P CA -0.809 62.296 63.100 0.009 0.000 0.790 76 P CB 1.185 32.890 31.700 0.008 0.000 0.951 77 S N 0.876 116.581 115.700 0.007 0.000 2.560 77 S HA -0.079 4.395 4.470 0.007 0.000 0.284 77 S C 0.558 175.163 174.600 0.007 0.000 1.327 77 S CA -0.110 58.094 58.200 0.006 0.000 1.055 77 S CB 0.471 63.673 63.200 0.004 0.000 0.868 77 S HN -0.117 8.197 8.310 0.006 0.000 0.506 78 S N 4.236 119.941 115.700 0.008 0.000 2.524 78 S HA 0.120 4.595 4.470 0.009 0.000 0.216 78 S C 0.455 175.060 174.600 0.007 0.000 0.987 78 S CA -0.422 57.784 58.200 0.009 0.000 0.909 78 S CB 0.479 63.686 63.200 0.012 0.000 0.781 78 S HN 0.339 8.654 8.310 0.008 0.000 0.521 79 G N 0.000 108.803 108.800 0.005 0.000 5.446 79 G HA2 0.000 nan 3.960 nan 0.000 0.244 79 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 79 G CA 0.000 45.102 45.100 0.004 0.000 0.502 79 G HN 0.000 8.242 8.290 0.005 0.052 0.925