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 1pmx_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPETLcGAEL VDALQFVcGD RGFYFNKPTG YGSSSRRAPQ TGIVDEccFR DATA SEQUENCE ScDLRRLEMY cAPLKPAKSA 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 3.953 3.960 -0.011 0.000 0.000 1 G C 0.000 174.895 174.900 -0.008 0.000 0.000 1 G CA 0.000 45.095 45.100 -0.009 0.000 0.000 2 P HA 0.171 4.589 4.420 -0.002 0.000 0.274 2 P C -1.185 176.110 177.300 -0.009 0.000 1.246 2 P CA -0.680 62.417 63.100 -0.006 0.000 0.795 2 P CB 1.464 33.161 31.700 -0.004 0.000 1.006 3 E N 0.135 120.332 120.200 -0.006 0.000 2.073 3 E HA 0.287 4.630 4.350 -0.012 0.000 0.269 3 E C -0.989 175.607 176.600 -0.007 0.000 0.917 3 E CA -0.522 55.873 56.400 -0.008 0.000 0.757 3 E CB 0.074 29.771 29.700 -0.005 0.000 1.111 3 E HN 0.313 8.672 8.360 -0.002 0.000 0.410 4 T N -0.939 113.606 114.554 -0.015 0.000 2.888 4 T HA 0.296 4.643 4.350 -0.005 0.000 0.288 4 T C -1.105 173.582 174.700 -0.022 0.000 1.063 4 T CA -1.748 60.343 62.100 -0.015 0.000 1.010 4 T CB 2.296 71.149 68.868 -0.026 0.000 1.214 4 T HN 0.078 8.306 8.240 -0.019 0.000 0.533 5 L N 2.187 123.397 121.223 -0.021 0.000 2.406 5 L HA 0.379 4.701 4.340 -0.031 0.000 0.270 5 L C -1.495 175.359 176.870 -0.026 0.000 0.982 5 L CA -0.167 54.656 54.840 -0.028 0.000 0.843 5 L CB 2.043 44.082 42.059 -0.034 0.000 1.225 5 L HN -0.068 8.154 8.230 -0.013 0.000 0.412 6 c N 3.418 122.001 118.600 -0.028 0.000 3.171 6 c HA 0.382 4.952 4.570 0.001 0.000 0.308 6 c C -0.189 173.893 174.090 -0.013 0.000 1.334 6 c CA -1.668 54.651 56.329 -0.018 0.000 1.473 6 c CB 3.260 45.745 42.510 -0.042 0.000 1.866 6 c HN 0.492 8.703 8.230 -0.032 0.000 0.465 7 G N 1.161 109.964 108.800 0.005 0.000 2.547 7 G HA2 -0.361 3.608 3.960 0.015 0.000 0.271 7 G HA3 -0.361 3.596 3.960 -0.006 0.000 0.271 7 G C 0.666 175.572 174.900 0.009 0.000 1.209 7 G CA 0.970 46.074 45.100 0.006 0.000 0.959 7 G HN 0.197 8.499 8.290 0.020 0.000 0.563 8 A N 2.918 125.737 122.820 -0.000 0.000 1.978 8 A HA -0.240 4.086 4.320 0.010 0.000 0.220 8 A C 2.120 179.691 177.584 -0.021 0.000 1.170 8 A CA 2.694 54.729 52.037 -0.003 0.000 0.636 8 A CB -0.391 18.604 19.000 -0.008 0.000 0.810 8 A HN 0.528 8.675 8.150 -0.004 0.000 0.448 9 E N -1.589 118.593 120.200 -0.028 0.000 2.077 9 E HA -0.342 3.980 4.350 -0.048 0.000 0.193 9 E C 2.258 178.825 176.600 -0.054 0.000 0.989 9 E CA 2.697 59.072 56.400 -0.042 0.000 0.800 9 E CB -0.259 29.418 29.700 -0.038 0.000 0.746 9 E HN -0.331 7.990 8.360 -0.024 0.024 0.452 10 L N -0.596 120.597 121.223 -0.050 0.000 2.044 10 L HA -0.201 4.076 4.340 -0.105 0.000 0.205 10 L C 1.467 178.247 176.870 -0.150 0.000 1.075 10 L CA 3.053 57.840 54.840 -0.088 0.000 0.747 10 L CB -0.169 41.862 42.059 -0.046 0.000 0.903 10 L HN -0.674 7.438 8.230 -0.029 0.100 0.435 11 V N -0.939 118.926 119.914 -0.081 0.000 2.515 11 V HA -0.480 3.495 4.120 -0.240 0.000 0.250 11 V C 2.422 178.441 176.094 -0.126 0.000 1.058 11 V CA 4.114 66.350 62.300 -0.106 0.000 1.064 11 V CB -1.333 30.518 31.823 0.045 0.000 0.675 11 V HN -0.491 7.685 8.190 -0.023 0.000 0.461 12 D N 0.363 120.724 120.400 -0.066 0.000 2.117 12 D HA -0.258 4.380 4.640 -0.003 0.000 0.197 12 D C 2.181 178.474 176.300 -0.012 0.000 0.987 12 D CA 3.722 57.701 54.000 -0.034 0.000 0.829 12 D CB -0.451 40.319 40.800 -0.050 0.000 0.961 12 D HN 0.446 8.655 8.370 -0.055 0.128 0.460 13 A N 0.072 122.860 122.820 -0.053 0.000 1.877 13 A HA -0.215 4.182 4.320 0.130 0.000 0.216 13 A C 2.147 179.680 177.584 -0.084 0.000 1.186 13 A CA 3.089 55.123 52.037 -0.006 0.000 0.620 13 A CB -0.583 18.387 19.000 -0.049 0.000 0.822 13 A HN -0.541 7.558 8.150 -0.085 0.000 0.443 14 L N -1.983 119.047 121.223 -0.321 0.000 2.083 14 L HA -0.394 3.714 4.340 -0.386 0.000 0.209 14 L C 2.661 179.328 176.870 -0.339 0.000 1.083 14 L CA 3.002 57.493 54.840 -0.581 0.000 0.752 14 L CB -0.330 40.859 42.059 -1.450 0.000 0.899 14 L HN -0.455 7.559 8.230 -0.360 0.000 0.433 15 Q N -2.200 117.494 119.800 -0.177 0.000 2.172 15 Q HA -0.237 4.289 4.340 0.311 0.000 0.200 15 Q C 2.853 178.950 176.000 0.160 0.000 0.964 15 Q CA 2.615 58.500 55.803 0.136 0.000 0.855 15 Q CB -0.088 28.752 28.738 0.170 0.000 0.918 15 Q HN -0.130 7.985 8.270 -0.242 0.009 0.444 16 F N 0.149 120.079 119.950 -0.034 0.000 2.293 16 F HA -0.204 4.323 4.527 -0.001 0.000 0.297 16 F C 0.993 176.783 175.800 -0.017 0.000 1.089 16 F CA 2.308 60.296 58.000 -0.020 0.000 1.377 16 F CB 0.172 39.152 39.000 -0.034 0.000 1.051 16 F HN -0.071 8.124 8.300 0.184 0.215 0.511 17 V N -0.801 119.043 119.914 -0.116 0.000 2.326 17 V HA -0.206 3.702 4.120 -0.354 0.000 0.237 17 V C 1.141 177.169 176.094 -0.111 0.000 1.044 17 V CA 3.033 65.216 62.300 -0.194 0.000 1.035 17 V CB 0.078 31.836 31.823 -0.108 0.000 0.675 17 V HN 0.064 8.150 8.190 -0.001 0.103 0.470 18 c N -2.362 116.226 118.600 -0.020 0.000 2.489 18 c HA -0.195 4.378 4.570 0.005 0.000 0.279 18 c C 1.481 175.615 174.090 0.074 0.000 1.266 18 c CA 1.713 58.072 56.329 0.050 0.000 1.707 18 c CB -0.730 41.879 42.510 0.164 0.000 2.059 18 c HN -0.287 7.927 8.230 -0.027 0.000 0.481 19 G N 1.225 110.110 108.800 0.142 0.000 2.601 19 G HA2 -0.539 3.659 3.960 0.169 0.000 0.306 19 G HA3 -0.539 3.462 3.960 0.068 0.000 0.306 19 G C -0.129 174.835 174.900 0.107 0.000 1.172 19 G CA 1.751 46.927 45.100 0.127 0.000 0.966 19 G HN -0.124 8.278 8.290 0.186 0.000 0.542 20 D N 4.876 125.307 120.400 0.052 0.000 2.336 20 D HA 0.087 4.738 4.640 0.018 0.000 0.229 20 D C 0.675 176.981 176.300 0.010 0.000 1.061 20 D CA 0.028 54.042 54.000 0.024 0.000 0.875 20 D CB -0.174 40.636 40.800 0.017 0.000 0.904 20 D HN 0.145 8.539 8.370 0.040 0.000 0.525 21 R N -2.783 117.730 120.500 0.022 0.000 2.119 21 R HA -0.037 4.310 4.340 0.011 0.000 0.222 21 R C 0.734 177.030 176.300 -0.006 0.000 1.088 21 R CA 0.359 56.468 56.100 0.014 0.000 0.984 21 R CB 0.737 31.049 30.300 0.020 0.000 0.884 21 R HN -0.642 7.459 8.270 0.045 0.197 0.447 22 G N -0.657 108.111 108.800 -0.053 0.000 2.963 22 G HA2 -0.274 3.483 3.960 -0.338 0.000 0.262 22 G HA3 -0.274 3.629 3.960 -0.094 0.000 0.262 22 G C -0.834 173.964 174.900 -0.171 0.000 1.043 22 G CA -0.274 44.724 45.100 -0.171 0.000 1.223 22 G HN -0.655 7.625 8.290 -0.018 0.000 0.574 23 F N -0.408 119.502 119.950 -0.067 0.000 2.496 23 F HA 0.144 4.638 4.527 -0.405 -0.211 0.344 23 F C -0.510 175.238 175.800 -0.087 0.000 1.155 23 F CA -1.823 56.051 58.000 -0.210 0.000 1.302 23 F CB 0.411 39.289 39.000 -0.203 0.000 1.159 23 F HN -0.587 7.389 8.300 -0.540 0.000 0.595 24 Y N -2.227 118.254 120.300 0.302 0.000 2.409 24 Y HA 0.201 4.913 4.550 0.270 0.000 0.343 24 Y C -1.835 174.193 175.900 0.213 0.000 0.973 24 Y CA -1.950 56.307 58.100 0.261 0.000 1.064 24 Y CB 1.422 40.002 38.460 0.199 0.000 1.207 24 Y HN -0.516 7.376 8.280 -0.647 0.000 0.452 25 F N -0.261 119.847 119.950 0.264 0.000 2.187 25 F HA -0.221 4.235 4.527 -0.118 0.000 0.295 25 F C 0.386 176.305 175.800 0.198 0.000 1.091 25 F CA 2.436 60.494 58.000 0.096 0.000 1.308 25 F CB 0.827 39.868 39.000 0.068 0.000 1.030 25 F HN 0.248 8.976 8.300 0.713 0.000 0.487 26 N N -0.987 117.955 118.700 0.404 0.000 2.422 26 N HA 0.010 4.907 4.740 0.262 0.000 0.266 26 N C -1.280 174.351 175.510 0.203 0.000 1.007 26 N CA -0.002 53.206 53.050 0.264 0.000 0.941 26 N CB 0.225 38.810 38.487 0.163 0.000 1.115 26 N HN -0.146 8.483 8.380 0.415 0.000 0.492 27 K N 4.588 125.104 120.400 0.193 0.000 2.551 27 K HA 0.395 4.652 4.320 -0.106 0.000 0.269 27 K C -2.811 173.806 176.600 0.029 0.000 0.949 27 K CA -3.046 53.268 56.287 0.045 0.000 0.849 27 K CB 0.083 32.673 32.500 0.150 0.000 1.411 27 K HN 0.017 8.406 8.250 0.231 0.000 0.432 28 P HA 0.068 4.471 4.420 -0.029 0.000 0.271 28 P C -1.218 176.049 177.300 -0.055 0.000 1.233 28 P CA 0.161 63.232 63.100 -0.048 0.000 0.789 28 P CB 0.573 32.225 31.700 -0.080 0.000 0.951 29 T N -3.050 111.459 114.554 -0.075 0.000 3.608 29 T HA -0.040 4.253 4.350 -0.094 0.000 0.293 29 T C 0.435 175.049 174.700 -0.142 0.000 0.933 29 T CA 0.496 62.545 62.100 -0.086 0.000 1.081 29 T CB 0.345 69.192 68.868 -0.035 0.000 1.166 29 T HN 0.250 8.443 8.240 -0.079 0.000 0.500 30 G N 1.434 110.154 108.800 -0.134 0.000 2.598 30 G HA2 0.086 3.910 3.960 -0.226 0.000 0.225 30 G HA3 0.086 4.030 3.960 -0.026 0.000 0.225 30 G C -1.267 173.377 174.900 -0.427 0.000 1.631 30 G CA 0.165 45.158 45.100 -0.179 0.000 0.821 30 G HN 0.150 8.393 8.290 -0.078 0.000 0.610 31 Y N -1.320 118.980 120.300 -0.000 0.000 2.390 31 Y HA 0.002 4.550 4.550 -0.004 0.000 0.324 31 Y C -0.440 175.459 175.900 -0.001 0.000 1.151 31 Y CA -0.103 57.996 58.100 -0.002 0.000 1.053 31 Y CB 1.981 40.439 38.460 -0.002 0.000 1.277 31 Y HN -0.328 7.997 8.280 0.075 0.000 0.432 32 G N 2.522 111.406 108.800 0.141 0.000 4.804 32 G HA2 0.096 4.103 3.960 0.077 0.000 0.310 32 G HA3 0.096 4.086 3.960 0.050 0.000 0.310 32 G C -1.102 173.843 174.900 0.075 0.000 1.389 32 G CA 0.230 45.379 45.100 0.082 0.000 1.106 32 G HN 0.145 8.515 8.290 0.134 0.000 0.595 33 S N -0.329 115.425 115.700 0.091 0.000 3.369 33 S HA 0.094 4.587 4.470 0.040 0.000 0.251 33 S C 1.254 175.871 174.600 0.028 0.000 1.093 33 S CA 0.350 58.582 58.200 0.055 0.000 0.952 33 S CB 0.508 63.746 63.200 0.063 0.000 0.965 33 S HN -0.451 7.877 8.310 0.123 0.056 0.436 34 S N 0.339 116.049 115.700 0.015 0.000 2.395 34 S HA -0.027 4.426 4.470 -0.028 0.000 0.225 34 S C 0.066 174.660 174.600 -0.011 0.000 1.027 34 S CA 0.636 58.819 58.200 -0.029 0.000 0.965 34 S CB 0.201 63.337 63.200 -0.106 0.000 0.812 34 S HN -0.155 8.180 8.310 0.043 0.000 0.482 35 S N 1.437 117.147 115.700 0.016 0.000 2.465 35 S HA 0.058 4.532 4.470 0.006 0.000 0.279 35 S C -0.440 174.173 174.600 0.022 0.000 1.201 35 S CA -0.088 58.125 58.200 0.021 0.000 1.053 35 S CB 0.872 64.097 63.200 0.043 0.000 0.953 35 S HN -0.027 8.308 8.310 0.042 0.000 0.488 36 R N 5.768 126.275 120.500 0.012 0.000 2.055 36 R HA -0.137 4.211 4.340 0.013 0.000 0.221 36 R C 0.399 176.706 176.300 0.012 0.000 1.154 36 R CA 1.346 57.452 56.100 0.011 0.000 0.975 36 R CB 0.428 30.731 30.300 0.005 0.000 0.869 36 R HN 0.354 8.628 8.270 0.007 0.000 0.437 37 R N 0.801 121.307 120.500 0.009 0.000 2.343 37 R HA -0.071 4.273 4.340 0.007 0.000 0.326 37 R C -1.303 175.004 176.300 0.012 0.000 1.055 37 R CA 0.502 56.607 56.100 0.008 0.000 0.961 37 R CB -0.503 29.800 30.300 0.005 0.000 0.978 37 R HN -0.088 8.187 8.270 0.008 0.000 0.443 38 A N 6.440 129.266 122.820 0.011 0.000 2.513 38 A HA 0.418 4.746 4.320 0.012 0.000 0.296 38 A C -2.426 175.162 177.584 0.007 0.000 1.052 38 A CA -0.953 51.092 52.037 0.013 0.000 0.714 38 A CB 0.702 19.716 19.000 0.023 0.000 1.279 38 A HN 0.249 8.404 8.150 0.009 0.000 0.397 39 P HA 0.272 4.687 4.420 -0.008 0.000 0.279 39 P C -1.467 175.833 177.300 0.001 0.000 1.276 39 P CA -0.685 62.411 63.100 -0.007 0.000 0.801 39 P CB 1.124 32.810 31.700 -0.024 0.000 1.127 40 Q N 0.207 120.004 119.800 -0.004 0.000 2.331 40 Q HA 0.146 4.501 4.340 0.026 0.000 0.257 40 Q C -0.991 175.017 176.000 0.014 0.000 0.957 40 Q CA -0.125 55.686 55.803 0.013 0.000 0.923 40 Q CB 0.649 29.396 28.738 0.015 0.000 1.212 40 Q HN 0.179 8.440 8.270 -0.015 0.000 0.443 41 T N 4.939 119.519 114.554 0.043 0.000 3.047 41 T HA 0.258 4.645 4.350 0.061 0.000 0.340 41 T C -1.507 173.261 174.700 0.113 0.000 1.421 41 T CA -0.316 61.819 62.100 0.059 0.000 1.090 41 T CB 1.078 69.958 68.868 0.021 0.000 1.292 41 T HN 0.197 8.469 8.240 0.054 0.000 0.480 42 G N 4.469 113.360 108.800 0.152 0.000 2.691 42 G HA2 0.281 4.382 3.960 0.235 0.000 0.169 42 G HA3 0.281 4.618 3.960 0.236 -0.235 0.169 42 G C -1.340 173.675 174.900 0.192 0.000 1.638 42 G CA 0.862 46.089 45.100 0.213 0.000 0.822 42 G HN 0.067 8.443 8.290 0.144 0.000 0.768 43 I N 0.685 121.267 120.570 0.020 0.000 3.339 43 I HA 0.036 4.217 4.170 0.019 0.000 0.285 43 I C 1.183 177.302 176.117 0.003 0.000 1.201 43 I CA 0.139 61.350 61.300 -0.148 0.000 1.434 43 I CB 0.926 38.449 38.000 -0.795 0.000 1.152 43 I HN -0.217 8.019 8.210 0.042 0.000 0.443 44 V N 2.404 122.400 119.914 0.135 0.000 2.231 44 V HA -0.365 3.860 4.120 0.174 0.000 0.240 44 V C 1.700 177.954 176.094 0.266 0.000 1.039 44 V CA 4.316 66.746 62.300 0.217 0.000 0.998 44 V CB -0.932 31.065 31.823 0.289 0.000 0.639 44 V HN -0.197 8.110 8.190 0.195 0.000 0.451 45 D N -2.248 118.291 120.400 0.233 0.000 2.311 45 D HA -0.240 4.610 4.640 0.351 0.000 0.212 45 D C 1.061 177.455 176.300 0.157 0.000 0.972 45 D CA 3.061 57.159 54.000 0.164 0.000 0.887 45 D CB -0.332 40.430 40.800 -0.063 0.000 0.915 45 D HN 0.131 8.613 8.370 0.187 0.000 0.497 46 E N -3.162 117.124 120.200 0.142 0.000 2.166 46 E HA 0.015 4.426 4.350 0.102 0.000 0.192 46 E C -0.161 176.508 176.600 0.115 0.000 0.967 46 E CA 1.499 57.970 56.400 0.119 0.000 0.840 46 E CB 0.300 30.075 29.700 0.124 0.000 0.795 46 E HN -0.094 8.299 8.360 0.143 0.053 0.470 47 c N -2.573 116.092 118.600 0.107 0.000 2.964 47 c HA 0.398 5.145 4.570 0.069 -0.137 0.358 47 c C 1.575 175.705 174.090 0.067 0.000 1.289 47 c CA 0.140 56.512 56.329 0.072 0.000 1.856 47 c CB -0.061 42.470 42.510 0.035 0.000 2.488 47 c HN -0.320 7.873 8.230 0.111 0.103 0.604 48 c N 2.772 121.431 118.600 0.098 0.000 2.500 48 c HA -0.023 4.545 4.570 -0.004 0.000 0.279 48 c C 1.397 175.484 174.090 -0.004 0.000 1.288 48 c CA 3.395 59.748 56.329 0.041 0.000 1.710 48 c CB -0.971 41.573 42.510 0.057 0.000 2.052 48 c HN 0.424 8.627 8.230 0.138 0.110 0.488 49 F N -2.158 117.806 119.950 0.023 0.000 2.234 49 F HA -0.172 4.366 4.527 0.018 0.000 0.296 49 F C 0.572 176.383 175.800 0.018 0.000 1.089 49 F CA 3.088 61.100 58.000 0.021 0.000 1.343 49 F CB 0.695 39.711 39.000 0.026 0.000 1.040 49 F HN -0.707 7.840 8.300 0.412 0.000 0.498 50 R N -3.612 117.006 120.500 0.197 0.000 2.854 50 R HA 0.333 4.732 4.340 0.099 0.000 0.271 50 R C -1.812 174.531 176.300 0.072 0.000 0.996 50 R CA -2.161 54.008 56.100 0.115 0.000 0.961 50 R CB 2.964 33.327 30.300 0.106 0.000 1.182 50 R HN -0.404 7.996 8.270 0.217 0.000 0.479 51 S N 1.968 117.697 115.700 0.049 0.000 2.422 51 S HA 0.143 4.629 4.470 0.028 0.000 0.283 51 S C 0.075 174.695 174.600 0.034 0.000 1.163 51 S CA -0.279 57.941 58.200 0.033 0.000 1.054 51 S CB -0.239 62.974 63.200 0.022 0.000 0.967 51 S HN 0.189 8.527 8.310 0.048 0.000 0.499 52 c N 5.186 123.807 118.600 0.034 0.000 2.662 52 c HA 0.267 4.857 4.570 0.033 0.000 0.408 52 c C -1.189 172.915 174.090 0.024 0.000 2.199 52 c CA -2.316 54.034 56.329 0.034 0.000 1.790 52 c CB 2.188 44.727 42.510 0.050 0.000 2.162 52 c HN 0.202 8.451 8.230 0.033 0.000 0.448 53 D N -0.364 120.050 120.400 0.023 0.000 2.252 53 D HA 0.102 4.749 4.640 0.012 0.000 0.245 53 D C 0.328 176.637 176.300 0.015 0.000 1.009 53 D CA -0.565 53.444 54.000 0.014 0.000 0.870 53 D CB 1.341 42.145 40.800 0.008 0.000 1.251 53 D HN -0.066 8.321 8.370 0.028 0.000 0.460 54 L N 0.950 122.179 121.223 0.010 0.000 2.191 54 L HA -0.320 4.025 4.340 0.009 0.000 0.212 54 L C 1.884 178.757 176.870 0.005 0.000 1.103 54 L CA 2.636 57.481 54.840 0.009 0.000 0.769 54 L CB -0.160 41.905 42.059 0.011 0.000 0.908 54 L HN 0.508 8.743 8.230 0.008 0.000 0.438 55 R N -1.071 119.428 120.500 -0.002 0.000 2.159 55 R HA -0.281 4.048 4.340 -0.018 0.000 0.237 55 R C 2.606 178.892 176.300 -0.023 0.000 1.131 55 R CA 2.859 58.951 56.100 -0.015 0.000 0.982 55 R CB -0.594 29.696 30.300 -0.018 0.000 0.868 55 R HN 0.196 8.437 8.270 -0.000 0.030 0.453 56 R N -1.359 119.137 120.500 -0.007 0.000 2.152 56 R HA -0.245 4.042 4.340 -0.089 0.000 0.232 56 R C 1.785 178.097 176.300 0.020 0.000 1.117 56 R CA 1.424 57.512 56.100 -0.020 0.000 0.981 56 R CB -1.022 29.310 30.300 0.053 0.000 0.870 56 R HN -0.516 7.618 8.270 0.007 0.141 0.451 57 L N -2.113 119.156 121.223 0.075 0.000 2.127 57 L HA -0.356 4.143 4.340 0.265 0.000 0.211 57 L C 2.022 178.916 176.870 0.040 0.000 1.089 57 L CA 2.909 57.810 54.840 0.102 0.000 0.757 57 L CB -0.643 41.414 42.059 -0.003 0.000 0.899 57 L HN -0.183 7.932 8.230 0.042 0.140 0.434 58 E N -3.447 116.737 120.200 -0.026 0.000 2.150 58 E HA -0.233 4.090 4.350 -0.047 0.000 0.193 58 E C 1.131 177.677 176.600 -0.089 0.000 0.985 58 E CA 1.909 58.277 56.400 -0.054 0.000 0.814 58 E CB -0.108 29.560 29.700 -0.054 0.000 0.752 58 E HN -0.612 7.597 8.360 -0.028 0.135 0.466 59 M N -2.155 117.346 119.600 -0.165 0.000 2.080 59 M HA -0.401 3.992 4.480 -0.144 0.000 0.260 59 M C 1.768 177.905 176.300 -0.272 0.000 1.068 59 M CA 3.385 58.536 55.300 -0.247 0.000 1.109 59 M CB 0.299 32.656 32.600 -0.405 0.000 1.342 59 M HN -0.710 7.362 8.290 -0.162 0.120 0.405 60 Y N -5.212 114.976 120.300 -0.186 0.000 2.352 60 Y HA -0.217 3.864 4.550 -0.783 0.000 0.292 60 Y C 1.287 176.781 175.900 -0.676 0.000 1.136 60 Y CA 2.284 60.041 58.100 -0.571 0.000 1.227 60 Y CB -0.830 37.374 38.460 -0.427 0.000 0.991 60 Y HN -0.816 7.251 8.280 -0.354 0.000 0.545 61 c N -0.795 117.716 118.600 -0.149 0.000 2.634 61 c HA -0.128 4.414 4.570 -0.047 0.000 0.418 61 c C 0.646 174.700 174.090 -0.060 0.000 1.373 61 c CA 0.106 56.387 56.329 -0.080 0.000 1.756 61 c CB -1.265 41.226 42.510 -0.031 0.000 2.589 61 c HN -0.591 7.455 8.230 -0.082 0.135 0.602 62 A N 6.629 129.442 122.820 -0.013 0.000 2.386 62 A HA 0.010 4.422 4.320 0.154 0.000 0.246 62 A C -0.794 176.818 177.584 0.046 0.000 1.089 62 A CA -0.928 51.153 52.037 0.072 0.000 0.790 62 A CB -0.254 18.796 19.000 0.083 0.000 1.042 62 A HN 0.201 8.339 8.150 -0.019 0.000 0.497 63 P HA -0.048 4.385 4.420 0.021 0.000 0.224 63 P C -0.531 176.781 177.300 0.020 0.000 1.157 63 P CA 0.794 63.912 63.100 0.031 0.000 0.799 63 P CB 0.401 32.120 31.700 0.033 0.000 0.809 64 L N -3.885 117.353 121.223 0.024 0.000 2.456 64 L HA 0.006 4.354 4.340 0.013 0.000 0.266 64 L C -0.953 175.922 176.870 0.009 0.000 1.258 64 L CA 0.419 55.268 54.840 0.016 0.000 0.823 64 L CB 0.257 42.327 42.059 0.018 0.000 1.100 64 L HN -0.609 7.614 8.230 0.036 0.028 0.531 65 K N -1.669 118.735 120.400 0.005 0.000 2.523 65 K HA 0.258 4.578 4.320 -0.000 0.000 0.257 65 K C -1.531 175.070 176.600 0.001 0.000 0.932 65 K CA -2.395 53.893 56.287 0.001 0.000 0.812 65 K CB 2.340 34.839 32.500 -0.003 0.000 1.326 65 K HN -0.007 8.246 8.250 0.006 0.000 0.433 66 P HA 0.106 4.528 4.420 0.003 0.000 0.296 66 P C -1.501 175.800 177.300 0.002 0.000 1.295 66 P CA -0.564 62.538 63.100 0.002 0.000 0.754 66 P CB 0.591 32.294 31.700 0.004 0.000 1.311 67 A N -1.769 121.053 122.820 0.003 0.000 2.316 67 A HA 0.091 4.412 4.320 0.002 0.000 0.284 67 A C -0.686 176.899 177.584 0.002 0.000 1.115 67 A CA -0.056 51.983 52.037 0.002 0.000 0.812 67 A CB 0.297 19.299 19.000 0.003 0.000 1.064 67 A HN 0.024 8.176 8.150 0.004 0.000 0.489 68 K N 1.248 121.649 120.400 0.001 0.000 2.587 68 K HA 0.046 4.367 4.320 0.002 0.000 0.276 68 K C -1.417 175.183 176.600 0.001 0.000 0.956 68 K CA -0.109 56.178 56.287 0.001 0.000 0.857 68 K CB 2.126 34.625 32.500 -0.001 0.000 1.431 68 K HN 0.159 8.410 8.250 0.001 0.000 0.420 69 S N 2.261 117.962 115.700 0.001 0.000 2.513 69 S HA 0.253 4.724 4.470 0.001 0.000 0.276 69 S C -0.672 173.928 174.600 0.000 0.000 1.254 69 S CA -0.137 58.064 58.200 0.001 0.000 1.053 69 S CB -0.090 63.112 63.200 0.002 0.000 0.958 69 S HN 0.175 8.486 8.310 0.002 0.000 0.491 70 A N 0.000 122.820 122.820 -0.000 0.000 2.254 70 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 70 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 70 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 70 A HN 0.000 8.150 8.150 0.000 0.000 0.486