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 2e61_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEIS GFGQCLVWVQ CSFPNCGKWR RLCGNIDPSV LPDNWSCDQN DATA SEQUENCE TDVQYNRCDI PEETWTGLE 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 0.000 1 G HA3 0.000 3.962 3.960 0.004 0.000 0.000 1 G C 0.000 174.902 174.900 0.004 0.000 0.000 1 G CA 0.000 45.103 45.100 0.005 0.000 0.000 2 S N 0.128 115.829 115.700 0.002 0.000 2.536 2 S HA 0.177 4.648 4.470 0.003 0.000 0.271 2 S C -0.716 173.884 174.600 0.000 0.000 1.134 2 S CA -0.123 58.079 58.200 0.003 0.000 0.897 2 S CB 2.751 65.955 63.200 0.006 0.000 1.094 2 S HN 0.018 8.328 8.310 -0.001 0.000 0.473 3 S N 2.878 118.578 115.700 0.000 0.000 2.489 3 S HA 0.055 4.522 4.470 -0.004 0.000 0.277 3 S C 0.665 175.266 174.600 0.001 0.000 1.230 3 S CA -0.410 57.789 58.200 -0.002 0.000 1.053 3 S CB 0.667 63.866 63.200 -0.002 0.000 0.955 3 S HN 0.292 8.603 8.310 0.001 0.000 0.488 4 G N 5.077 113.877 108.800 0.000 0.000 2.778 4 G HA2 0.019 3.984 3.960 0.010 0.000 0.287 4 G HA3 0.019 3.981 3.960 0.004 0.000 0.287 4 G C -0.576 174.326 174.900 0.004 0.000 0.747 4 G CA -0.434 44.669 45.100 0.005 0.000 1.961 4 G HN 0.443 8.731 8.290 -0.004 0.000 0.539 5 S N 4.119 119.821 115.700 0.004 0.000 2.546 5 S HA -0.166 4.304 4.470 -0.001 0.000 0.290 5 S C -0.173 174.428 174.600 0.002 0.000 1.290 5 S CA 0.547 58.748 58.200 0.001 0.000 1.069 5 S CB 0.884 64.084 63.200 -0.000 0.000 0.846 5 S HN -0.138 8.147 8.310 0.005 0.028 0.495 6 S N 4.360 120.060 115.700 -0.000 0.000 2.505 6 S HA 0.109 4.580 4.470 0.002 0.000 0.280 6 S C -0.261 174.337 174.600 -0.003 0.000 1.197 6 S CA -0.479 57.721 58.200 -0.000 0.000 1.138 6 S CB -0.579 62.621 63.200 -0.000 0.000 1.010 6 S HN 0.318 8.627 8.310 -0.002 0.000 0.480 7 G N 3.683 112.481 108.800 -0.005 0.000 3.751 7 G HA2 -0.186 3.769 3.960 -0.007 0.000 0.216 7 G HA3 -0.186 3.769 3.960 -0.007 0.000 0.216 7 G C -1.209 173.684 174.900 -0.012 0.000 0.911 7 G CA 0.343 45.438 45.100 -0.008 0.000 0.869 7 G HN 0.072 8.360 8.290 -0.004 0.000 0.462 8 E N 1.115 121.308 120.200 -0.012 0.000 2.366 8 E HA 0.080 4.419 4.350 -0.018 0.000 0.266 8 E C 0.835 177.419 176.600 -0.027 0.000 1.015 8 E CA -0.085 56.305 56.400 -0.018 0.000 0.906 8 E CB 0.517 30.207 29.700 -0.017 0.000 0.979 8 E HN -0.104 8.250 8.360 -0.009 0.000 0.443 9 I N -0.533 120.017 120.570 -0.032 0.000 2.493 9 I HA -0.098 4.047 4.170 -0.042 0.000 0.254 9 I C 0.584 176.661 176.117 -0.067 0.000 1.160 9 I CA 0.631 61.904 61.300 -0.044 0.000 1.445 9 I CB 0.133 38.109 38.000 -0.040 0.000 1.086 9 I HN 0.030 8.224 8.210 -0.028 0.000 0.433 10 S N 1.266 116.929 115.700 -0.062 0.000 2.537 10 S HA -0.000 4.404 4.470 -0.110 0.000 0.275 10 S C -0.024 174.524 174.600 -0.087 0.000 1.272 10 S CA 0.269 58.420 58.200 -0.082 0.000 1.050 10 S CB 0.446 63.611 63.200 -0.058 0.000 0.961 10 S HN -0.204 8.052 8.310 -0.046 0.026 0.496 11 G N 3.625 112.337 108.800 -0.146 0.000 2.629 11 G HA2 -0.173 3.716 3.960 -0.118 0.000 0.686 11 G HA3 -0.173 3.763 3.960 -0.040 0.000 0.686 11 G C -1.477 173.325 174.900 -0.162 0.000 1.232 11 G CA -0.622 44.407 45.100 -0.119 0.000 0.803 11 G HN -0.023 8.145 8.290 -0.202 0.000 0.638 12 F N -0.187 119.759 119.950 -0.007 0.000 2.472 12 F HA 0.095 4.616 4.527 -0.009 0.000 0.364 12 F C 1.028 176.821 175.800 -0.011 0.000 1.090 12 F CA 0.310 58.304 58.000 -0.009 0.000 1.188 12 F CB 0.498 39.492 39.000 -0.010 0.000 1.105 12 F HN -0.025 8.381 8.300 0.177 0.000 0.536 13 G N 3.632 112.528 108.800 0.160 0.000 3.690 13 G HA2 0.098 4.105 3.960 0.078 0.000 0.283 13 G HA3 0.098 4.089 3.960 0.052 0.000 0.283 13 G C -0.972 173.977 174.900 0.082 0.000 1.057 13 G CA -0.137 45.016 45.100 0.089 0.000 0.821 13 G HN 0.312 8.691 8.290 0.148 0.000 0.526 14 Q N -0.744 119.125 119.800 0.116 0.000 2.432 14 Q HA 0.072 4.442 4.340 0.050 0.000 0.264 14 Q C 0.058 176.067 176.000 0.015 0.000 1.035 14 Q CA 0.052 55.889 55.803 0.057 0.000 0.908 14 Q CB 1.079 29.838 28.738 0.036 0.000 1.280 14 Q HN -0.310 8.003 8.270 0.197 0.075 0.455 15 C N 0.957 120.252 119.300 -0.008 0.000 2.411 15 C HA 0.065 4.520 4.460 -0.009 0.000 0.358 15 C C -1.063 173.894 174.990 -0.055 0.000 1.349 15 C CA -0.403 58.601 59.018 -0.022 0.000 2.326 15 C CB 0.508 28.234 27.740 -0.024 0.000 2.166 15 C HN 0.236 8.461 8.230 -0.009 0.000 0.609 16 L N 0.974 122.162 121.223 -0.059 0.000 2.543 16 L HA 0.311 4.533 4.340 -0.198 0.000 0.265 16 L C -1.268 175.523 176.870 -0.131 0.000 0.945 16 L CA -0.049 54.715 54.840 -0.126 0.000 0.869 16 L CB 2.596 44.623 42.059 -0.054 0.000 1.294 16 L HN -0.038 8.173 8.230 -0.032 0.000 0.405 17 V N 1.201 120.943 119.914 -0.288 0.000 2.864 17 V HA 0.464 4.566 4.120 -0.029 0.000 0.314 17 V C -1.626 174.216 176.094 -0.420 0.000 1.073 17 V CA -1.690 60.488 62.300 -0.203 0.000 0.956 17 V CB 2.277 34.016 31.823 -0.140 0.000 1.023 17 V HN -0.119 7.845 8.190 -0.376 0.000 0.435 18 W N 0.923 122.191 121.300 -0.052 0.000 2.883 18 W HA 0.691 5.519 4.660 0.025 -0.153 0.335 18 W C -0.665 175.985 176.519 0.218 0.000 1.083 18 W CA -1.163 56.214 57.345 0.053 0.000 1.233 18 W CB 2.734 32.183 29.460 -0.018 0.000 1.412 18 W HN -0.130 8.168 8.180 0.196 0.000 0.490 19 V N -0.889 119.209 119.914 0.307 0.000 2.540 19 V HA 0.454 4.598 4.120 0.039 0.000 0.302 19 V C -1.971 173.963 176.094 -0.267 0.000 1.035 19 V CA -2.151 60.065 62.300 -0.140 0.000 0.873 19 V CB 3.223 34.454 31.823 -0.986 0.000 0.992 19 V HN 0.562 8.906 8.190 0.257 0.000 0.428 20 Q N 5.302 124.644 119.800 -0.763 0.000 2.256 20 Q HA 0.197 4.239 4.340 -0.882 -0.231 0.254 20 Q C 0.040 175.875 176.000 -0.275 0.000 0.916 20 Q CA -1.065 54.137 55.803 -1.000 0.000 0.932 20 Q CB 1.372 29.010 28.738 -1.834 0.000 1.207 20 Q HN 0.071 7.917 8.270 -0.707 0.000 0.426 21 C N 6.483 125.769 119.300 -0.022 0.000 2.746 21 C HA -0.231 4.479 4.460 0.416 0.000 0.403 21 C C 1.368 176.352 174.990 -0.009 0.000 1.270 21 C CA 1.257 60.368 59.018 0.154 0.000 1.978 21 C CB 0.966 28.792 27.740 0.143 0.000 2.724 21 C HN 0.142 8.321 8.230 -0.086 0.000 0.678 22 S N 2.290 117.926 115.700 -0.106 0.000 2.446 22 S HA -0.012 4.380 4.470 -0.131 0.000 0.225 22 S C 0.027 174.479 174.600 -0.247 0.000 1.016 22 S CA 1.039 59.100 58.200 -0.232 0.000 0.943 22 S CB 0.230 63.208 63.200 -0.371 0.000 0.786 22 S HN 0.136 8.358 8.310 -0.145 0.000 0.508 23 F N 2.762 122.707 119.950 -0.008 0.000 2.429 23 F HA 0.241 4.761 4.527 -0.012 0.000 0.348 23 F C -0.958 174.833 175.800 -0.014 0.000 1.109 23 F CA -2.941 55.051 58.000 -0.013 0.000 1.232 23 F CB -1.018 37.971 39.000 -0.018 0.000 1.157 23 F HN -0.774 7.390 8.300 -0.226 0.000 0.564 24 P HA -0.195 4.265 4.420 0.067 0.000 0.215 24 P C 0.710 178.062 177.300 0.088 0.000 1.157 24 P CA 2.236 65.397 63.100 0.100 0.000 0.859 24 P CB 0.365 32.114 31.700 0.082 0.000 0.786 25 N N -1.313 117.440 118.700 0.088 0.000 2.348 25 N HA -0.229 4.536 4.740 0.041 0.000 0.185 25 N C 0.834 176.381 175.510 0.063 0.000 1.019 25 N CA 2.063 55.144 53.050 0.051 0.000 0.880 25 N CB -1.387 37.105 38.487 0.009 0.000 0.965 25 N HN 0.476 8.918 8.380 0.103 0.000 0.437 26 C N -1.981 117.380 119.300 0.102 0.000 3.529 26 C HA -0.059 4.454 4.460 0.087 0.000 0.288 26 C C 1.218 176.251 174.990 0.072 0.000 1.353 26 C CA 1.415 60.496 59.018 0.104 0.000 1.705 26 C CB -0.481 27.360 27.740 0.168 0.000 2.156 26 C HN -0.591 7.585 8.230 0.149 0.143 0.555 27 G N -0.563 108.260 108.800 0.039 0.000 2.296 27 G HA2 -0.498 3.390 3.960 -0.120 0.000 0.282 27 G HA3 -0.498 3.456 3.960 -0.010 0.000 0.282 27 G C -1.109 173.744 174.900 -0.079 0.000 1.014 27 G CA 0.931 46.003 45.100 -0.046 0.000 0.812 27 G HN -0.039 8.291 8.290 0.066 0.000 0.508 28 K N -1.937 118.451 120.400 -0.020 0.000 2.118 28 K HA 0.053 4.665 4.320 0.110 -0.226 0.267 28 K C -0.674 175.926 176.600 -0.001 0.000 0.991 28 K CA -1.272 55.051 56.287 0.060 0.000 0.916 28 K CB 1.658 34.252 32.500 0.157 0.000 1.041 28 K HN -0.519 7.711 8.250 0.026 0.036 0.455 29 W N 4.002 125.393 121.300 0.152 0.000 2.317 29 W HA 0.193 5.148 4.660 0.180 -0.187 0.327 29 W C -0.166 176.545 176.519 0.320 0.000 1.036 29 W CA -0.501 56.961 57.345 0.196 0.000 1.419 29 W CB 0.091 29.606 29.460 0.092 0.000 1.253 29 W HN -0.296 8.293 8.180 0.390 -0.175 0.392 30 R N 1.868 122.632 120.500 0.439 0.000 2.531 30 R HA 0.187 4.700 4.340 0.289 0.000 0.273 30 R C -0.633 175.765 176.300 0.162 0.000 1.070 30 R CA -1.859 54.443 56.100 0.336 0.000 1.112 30 R CB 2.047 32.617 30.300 0.450 0.000 1.049 30 R HN 0.418 8.887 8.270 0.332 0.000 0.508 31 R N 1.583 122.021 120.500 -0.103 0.000 2.294 31 R HA 0.317 4.149 4.340 -0.846 0.000 0.319 31 R C -0.814 175.319 176.300 -0.278 0.000 0.984 31 R CA -0.596 55.184 56.100 -0.532 0.000 0.861 31 R CB 1.245 31.087 30.300 -0.763 0.000 1.104 31 R HN 0.273 8.518 8.270 -0.042 0.000 0.451 32 L N 3.260 124.292 121.223 -0.319 0.000 2.440 32 L HA 0.320 4.619 4.340 -0.068 0.000 0.262 32 L C 0.716 177.480 176.870 -0.177 0.000 1.072 32 L CA -1.283 53.457 54.840 -0.167 0.000 0.798 32 L CB 1.726 43.695 42.059 -0.149 0.000 1.307 32 L HN -0.473 7.476 8.230 -0.468 0.000 0.475 33 C N -0.683 118.556 119.300 -0.101 0.000 2.440 33 C HA -0.337 4.069 4.460 -0.090 0.000 0.282 33 C C 0.625 175.543 174.990 -0.119 0.000 1.223 33 C CA 2.524 61.487 59.018 -0.091 0.000 1.744 33 C CB -0.031 27.680 27.740 -0.049 0.000 2.061 33 C HN 0.291 8.484 8.230 -0.062 0.000 0.456 34 G N -3.015 105.721 108.800 -0.107 0.000 3.655 34 G HA2 -0.076 3.801 3.960 -0.139 0.000 0.219 34 G HA3 -0.076 3.828 3.960 -0.093 0.000 0.219 34 G C -1.152 173.705 174.900 -0.071 0.000 0.933 34 G CA -0.395 44.643 45.100 -0.104 0.000 0.856 34 G HN -0.283 7.954 8.290 -0.089 0.000 0.523 35 N N 0.813 119.481 118.700 -0.053 0.000 2.451 35 N HA 0.008 4.728 4.740 -0.034 0.000 0.264 35 N C -1.521 173.968 175.510 -0.035 0.000 1.167 35 N CA -0.091 52.938 53.050 -0.036 0.000 0.898 35 N CB 0.539 39.013 38.487 -0.022 0.000 1.176 35 N HN -0.025 8.324 8.380 -0.052 0.000 0.507 36 I N -0.185 120.353 120.570 -0.052 0.000 2.545 36 I HA 0.043 4.193 4.170 -0.034 0.000 0.292 36 I C -1.613 174.466 176.117 -0.064 0.000 1.040 36 I CA -0.689 60.580 61.300 -0.052 0.000 1.068 36 I CB 1.809 39.772 38.000 -0.061 0.000 1.251 36 I HN -0.628 7.446 8.210 -0.068 0.095 0.424 37 D N 5.022 125.391 120.400 -0.052 0.000 2.433 37 D HA 0.387 4.996 4.640 -0.052 0.000 0.236 37 D C -1.046 175.218 176.300 -0.059 0.000 1.026 37 D CA -3.221 50.750 54.000 -0.048 0.000 0.884 37 D CB 3.372 44.156 40.800 -0.028 0.000 1.384 37 D HN -0.055 8.291 8.370 -0.041 0.000 0.477 38 P HA -0.010 4.345 4.420 -0.109 0.000 0.221 38 P C -0.050 177.232 177.300 -0.030 0.000 1.150 38 P CA 1.028 64.093 63.100 -0.059 0.000 0.800 38 P CB 0.500 32.185 31.700 -0.024 0.000 0.787 39 S N -1.828 113.862 115.700 -0.017 0.000 2.382 39 S HA -0.184 4.284 4.470 -0.002 0.000 0.228 39 S C 1.528 176.126 174.600 -0.004 0.000 1.027 39 S CA 2.146 60.342 58.200 -0.006 0.000 0.991 39 S CB 0.231 63.429 63.200 -0.004 0.000 0.823 39 S HN -0.026 8.246 8.310 -0.017 0.028 0.469 40 V N -5.700 114.210 119.914 -0.007 0.000 3.052 40 V HA -0.004 4.120 4.120 0.006 0.000 0.254 40 V C 0.249 176.349 176.094 0.011 0.000 1.100 40 V CA 0.364 62.665 62.300 0.002 0.000 1.112 40 V CB 0.442 32.266 31.823 0.001 0.000 0.738 40 V HN -1.007 7.164 8.190 -0.014 0.010 0.469 41 L N 0.164 121.385 121.223 -0.003 0.000 2.467 41 L HA 0.015 4.389 4.340 0.056 0.000 0.270 41 L C -0.850 176.049 176.870 0.047 0.000 1.205 41 L CA -1.181 53.669 54.840 0.017 0.000 0.828 41 L CB -0.834 41.177 42.059 -0.080 0.000 1.101 41 L HN -0.813 7.273 8.230 -0.023 0.130 0.479 42 P HA 0.138 4.593 4.420 0.058 0.000 0.273 42 P C -0.888 176.464 177.300 0.087 0.000 1.250 42 P CA -0.837 62.320 63.100 0.094 0.000 0.793 42 P CB 0.835 32.604 31.700 0.115 0.000 1.011 43 D N -2.203 118.226 120.400 0.048 0.000 2.271 43 D HA -0.181 4.475 4.640 0.027 0.000 0.206 43 D C -0.415 175.894 176.300 0.016 0.000 0.967 43 D CA 1.571 55.587 54.000 0.026 0.000 0.867 43 D CB 0.445 41.248 40.800 0.006 0.000 0.960 43 D HN 0.216 8.607 8.370 0.036 0.000 0.509 44 N N -3.306 115.397 118.700 0.005 0.000 2.378 44 N HA -0.118 4.553 4.740 -0.115 0.000 0.243 44 N C -0.477 174.995 175.510 -0.063 0.000 1.137 44 N CA -1.481 51.526 53.050 -0.071 0.000 0.862 44 N CB -1.176 37.255 38.487 -0.095 0.000 1.116 44 N HN -0.300 8.091 8.380 0.018 0.000 0.499 45 W N 1.881 123.094 121.300 -0.144 0.000 2.158 45 W HA -0.153 4.610 4.660 -0.091 -0.159 0.339 45 W C -1.527 174.896 176.519 -0.161 0.000 1.294 45 W CA 1.521 58.795 57.345 -0.118 0.000 1.231 45 W CB 1.234 30.647 29.460 -0.078 0.000 1.143 45 W HN -0.510 7.690 8.180 0.201 0.100 0.571 46 S N 2.653 117.809 115.700 -0.905 0.000 2.720 46 S HA 0.366 4.679 4.470 -0.260 0.000 0.287 46 S C 0.448 174.216 174.600 -1.386 0.000 1.168 46 S CA -1.897 55.864 58.200 -0.733 0.000 0.832 46 S CB 2.832 65.812 63.200 -0.367 0.000 1.166 46 S HN -0.064 7.319 8.310 -1.545 0.000 0.493 47 C N -0.099 118.909 119.300 -0.488 0.000 2.411 47 C HA -0.198 4.186 4.460 -0.127 0.000 0.279 47 C C 1.146 175.955 174.990 -0.301 0.000 1.288 47 C CA 3.392 62.260 59.018 -0.250 0.000 1.764 47 C CB -1.484 26.278 27.740 0.037 0.000 1.974 47 C HN 0.576 8.712 8.230 -0.157 0.000 0.498 48 D N -1.605 118.606 120.400 -0.315 0.000 2.310 48 D HA -0.207 4.596 4.640 -0.125 -0.237 0.212 48 D C 0.750 176.878 176.300 -0.288 0.000 0.965 48 D CA 1.851 55.719 54.000 -0.219 0.000 0.879 48 D CB 0.076 40.786 40.800 -0.150 0.000 0.921 48 D HN 0.270 8.437 8.370 -0.295 0.026 0.510 49 Q N -2.820 116.618 119.800 -0.603 0.000 2.217 49 Q HA 0.063 4.266 4.340 -0.228 0.000 0.226 49 Q C -1.082 174.908 176.000 -0.016 0.000 0.875 49 Q CA -0.718 54.797 55.803 -0.480 0.000 0.974 49 Q CB 0.011 28.173 28.738 -0.961 0.000 1.079 49 Q HN -0.363 7.136 8.270 -0.971 0.188 0.463 50 N N -0.067 118.669 118.700 0.061 0.000 2.508 50 N HA 0.040 5.149 4.740 0.615 0.000 0.285 50 N C 0.126 175.743 175.510 0.179 0.000 1.144 50 N CA -0.016 53.231 53.050 0.329 0.000 0.978 50 N CB 1.489 40.166 38.487 0.315 0.000 1.180 50 N HN -0.693 7.532 8.380 -0.094 0.098 0.484 51 T N -4.343 110.310 114.554 0.165 0.000 3.051 51 T HA -0.106 4.292 4.350 0.080 0.000 0.255 51 T C -0.250 174.494 174.700 0.074 0.000 1.085 51 T CA 0.606 62.761 62.100 0.092 0.000 1.109 51 T CB 0.471 69.376 68.868 0.062 0.000 0.921 51 T HN -0.051 8.304 8.240 0.192 0.000 0.488 52 D N 2.259 122.719 120.400 0.100 0.000 2.365 52 D HA 0.124 4.808 4.640 0.072 0.000 0.237 52 D C 1.415 177.783 176.300 0.113 0.000 1.190 52 D CA -1.248 52.817 54.000 0.107 0.000 0.867 52 D CB 0.565 41.454 40.800 0.148 0.000 1.050 52 D HN -0.387 8.060 8.370 0.128 0.000 0.491 53 V N 3.464 123.415 119.914 0.061 0.000 2.568 53 V HA -0.393 3.744 4.120 0.028 0.000 0.253 53 V C 1.082 177.172 176.094 -0.008 0.000 1.072 53 V CA 3.152 65.468 62.300 0.026 0.000 1.084 53 V CB -0.465 31.362 31.823 0.006 0.000 0.676 53 V HN 0.414 8.634 8.190 0.049 0.000 0.469 54 Q N -1.092 118.708 119.800 -0.000 0.000 2.291 54 Q HA -0.275 3.934 4.340 -0.218 0.000 0.205 54 Q C 0.622 176.331 176.000 -0.485 0.000 0.970 54 Q CA 2.234 57.926 55.803 -0.186 0.000 0.876 54 Q CB 0.496 29.199 28.738 -0.059 0.000 0.935 54 Q HN -0.643 7.832 8.270 0.063 -0.167 0.455 55 Y N -4.842 115.494 120.300 0.059 0.000 2.712 55 Y HA 0.134 4.731 4.550 0.079 0.000 0.287 55 Y C -1.875 174.079 175.900 0.090 0.000 0.944 55 Y CA -0.884 57.267 58.100 0.086 0.000 1.122 55 Y CB -0.188 38.343 38.460 0.119 0.000 1.182 55 Y HN -0.237 7.996 8.280 0.204 0.170 0.632 56 N N -1.868 116.909 118.700 0.128 0.000 2.275 56 N HA 0.107 5.062 4.740 0.113 -0.148 0.236 56 N C -0.934 174.591 175.510 0.026 0.000 1.154 56 N CA -0.626 52.472 53.050 0.080 0.000 0.866 56 N CB 1.755 40.270 38.487 0.047 0.000 1.093 56 N HN -0.695 7.719 8.380 0.057 0.000 0.515 57 R N -1.606 118.921 120.500 0.045 0.000 2.837 57 R HA 0.250 4.587 4.340 -0.005 0.000 0.271 57 R C -0.888 175.441 176.300 0.048 0.000 0.993 57 R CA -0.947 55.163 56.100 0.018 0.000 0.931 57 R CB 2.733 33.032 30.300 -0.002 0.000 1.206 57 R HN -0.521 7.721 8.270 0.086 0.079 0.474 58 C N -0.097 119.219 119.300 0.027 0.000 2.576 58 C HA 0.101 4.613 4.460 0.087 0.000 0.267 58 C C 0.030 175.039 174.990 0.032 0.000 1.364 58 C CA 0.518 59.563 59.018 0.045 0.000 1.723 58 C CB -1.307 26.441 27.740 0.013 0.000 1.778 58 C HN 0.530 8.761 8.230 0.001 0.000 0.572 59 D N -2.028 118.384 120.400 0.021 0.000 2.388 59 D HA -0.001 4.647 4.640 0.013 0.000 0.208 59 D C -0.081 176.241 176.300 0.037 0.000 1.035 59 D CA 0.085 54.094 54.000 0.016 0.000 0.875 59 D CB 0.465 41.261 40.800 -0.007 0.000 0.984 59 D HN -0.233 8.064 8.370 0.016 0.082 0.508 60 I N 2.393 122.993 120.570 0.050 0.000 2.618 60 I HA -0.005 4.177 4.170 0.020 0.000 0.284 60 I C -0.900 175.311 176.117 0.156 0.000 1.146 60 I CA -1.332 60.005 61.300 0.062 0.000 1.425 60 I CB 0.197 38.206 38.000 0.016 0.000 1.383 60 I HN -0.833 7.405 8.210 0.047 0.000 0.562 61 P HA 0.084 4.604 4.420 0.168 0.000 0.273 61 P C -0.948 176.547 177.300 0.326 0.000 1.250 61 P CA -0.879 62.342 63.100 0.202 0.000 0.793 61 P CB 0.719 32.514 31.700 0.159 0.000 1.011 62 E N -0.466 119.888 120.200 0.257 0.000 2.374 62 E HA -0.094 4.401 4.350 0.242 0.000 0.260 62 E C -0.175 176.555 176.600 0.215 0.000 1.101 62 E CA -0.203 56.337 56.400 0.235 0.000 0.907 62 E CB 0.548 30.368 29.700 0.200 0.000 1.014 62 E HN 0.028 8.512 8.360 0.207 0.000 0.427 63 E N 3.254 123.507 120.200 0.088 0.000 2.491 63 E HA -0.257 4.185 4.350 0.154 0.000 0.250 63 E C -0.144 176.522 176.600 0.111 0.000 1.061 63 E CA 0.454 56.895 56.400 0.069 0.000 0.942 63 E CB 0.299 29.984 29.700 -0.025 0.000 0.957 63 E HN 0.474 8.846 8.360 0.021 0.000 0.480 64 T N 7.545 122.198 114.554 0.165 0.000 2.908 64 T HA -0.220 4.283 4.350 0.256 0.000 0.325 64 T C -0.342 174.478 174.700 0.200 0.000 1.092 64 T CA 0.864 63.086 62.100 0.204 0.000 1.125 64 T CB 0.511 69.482 68.868 0.171 0.000 1.016 64 T HN 0.010 8.361 8.240 0.185 0.000 0.550 65 W N 3.124 124.431 121.300 0.011 0.000 2.469 65 W HA -0.137 4.509 4.660 -0.023 0.000 0.321 65 W C 0.556 177.077 176.519 0.003 0.000 1.415 65 W CA 0.534 57.874 57.345 -0.008 0.000 1.308 65 W CB -0.327 29.123 29.460 -0.016 0.000 1.368 65 W HN 0.123 8.617 8.180 0.524 0.000 0.546 66 T N 3.643 118.251 114.554 0.089 0.000 2.895 66 T HA 0.230 4.641 4.350 0.102 0.000 0.283 66 T C -0.617 174.118 174.700 0.057 0.000 1.014 66 T CA -0.829 61.313 62.100 0.070 0.000 1.037 66 T CB 1.019 69.904 68.868 0.029 0.000 1.006 66 T HN 0.141 8.350 8.240 -0.051 0.000 0.468 67 G N 5.276 114.115 108.800 0.065 0.000 1.932 67 G HA2 -0.022 3.957 3.960 0.032 0.000 0.260 67 G HA3 -0.022 3.981 3.960 0.072 0.000 0.260 67 G C -1.970 172.962 174.900 0.053 0.000 1.708 67 G CA -0.022 45.111 45.100 0.055 0.000 0.912 67 G HN -0.018 8.312 8.290 0.067 0.000 0.710 68 L N 0.505 121.751 121.223 0.038 0.000 2.426 68 L HA 0.238 4.599 4.340 0.036 0.000 0.271 68 L C 0.802 177.691 176.870 0.032 0.000 1.169 68 L CA 0.191 55.051 54.840 0.033 0.000 0.836 68 L CB 0.987 43.062 42.059 0.026 0.000 1.112 68 L HN -0.016 8.233 8.230 0.031 0.000 0.465 69 E N 0.000 120.218 120.200 0.030 0.000 2.725 69 E HA 0.000 4.368 4.350 0.029 0.000 0.291 69 E CA 0.000 56.416 56.400 0.026 0.000 0.976 69 E CB 0.000 29.714 29.700 0.023 0.000 0.812 69 E HN 0.000 8.377 8.360 0.029 0.000 0.440