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 1zsg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTDNSNNQLV VRAKFNFQQT NEDELSFSKG DVIHVTRVEE GGWWEGTLNG DATA SEQUENCE RTGWFPSNYV REVKA 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 M HA 0.000 4.461 4.480 -0.031 0.000 0.227 1 M C 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.031 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 2 T N 0.487 115.024 114.554 -0.027 0.000 3.151 2 T HA 0.168 4.505 4.350 -0.022 0.000 0.239 2 T C 0.035 174.719 174.700 -0.026 0.000 0.979 2 T CA 1.113 63.199 62.100 -0.024 0.000 1.194 2 T CB 0.672 69.527 68.868 -0.021 0.000 0.982 2 T HN -0.267 7.955 8.240 -0.029 0.000 0.428 3 D N 0.777 121.159 120.400 -0.029 0.000 2.183 3 D HA -0.008 4.615 4.640 -0.029 0.000 0.205 3 D C -0.033 176.244 176.300 -0.038 0.000 0.962 3 D CA 0.887 54.868 54.000 -0.032 0.000 0.849 3 D CB 0.215 40.995 40.800 -0.033 0.000 0.978 3 D HN -0.266 8.086 8.370 -0.030 0.000 0.488 4 N N 0.420 119.095 118.700 -0.042 0.000 2.402 4 N HA 0.003 4.713 4.740 -0.050 0.000 0.252 4 N C -1.492 173.992 175.510 -0.042 0.000 1.118 4 N CA 0.453 53.475 53.050 -0.048 0.000 0.945 4 N CB -0.375 38.077 38.487 -0.058 0.000 1.147 4 N HN -0.159 8.197 8.380 -0.041 0.000 0.495 5 S N 0.986 116.662 115.700 -0.040 0.000 2.672 5 S HA 0.100 4.550 4.470 -0.034 0.000 0.271 5 S C -1.525 173.055 174.600 -0.033 0.000 1.171 5 S CA -0.273 57.907 58.200 -0.034 0.000 0.817 5 S CB 1.839 65.022 63.200 -0.029 0.000 1.150 5 S HN -0.228 8.057 8.310 -0.042 0.000 0.478 6 N N 0.328 119.011 118.700 -0.027 0.000 2.735 6 N HA -0.239 4.488 4.740 -0.021 0.000 0.248 6 N C -1.700 173.795 175.510 -0.026 0.000 1.083 6 N CA 0.715 53.750 53.050 -0.025 0.000 0.703 6 N CB -1.112 37.360 38.487 -0.026 0.000 1.005 6 N HN 0.349 8.714 8.380 -0.025 0.000 0.550 7 N N -4.294 114.390 118.700 -0.026 0.000 4.065 7 N HA -0.342 4.384 4.740 -0.024 0.000 0.309 7 N C -1.296 174.196 175.510 -0.030 0.000 2.189 7 N CA 0.772 53.808 53.050 -0.024 0.000 2.863 7 N CB 0.450 38.926 38.487 -0.018 0.000 0.362 7 N HN -0.178 8.176 8.380 -0.026 0.010 0.685 8 Q N 1.045 120.827 119.800 -0.030 0.000 2.299 8 Q HA -0.030 4.284 4.340 -0.043 0.000 0.246 8 Q C -0.081 175.910 176.000 -0.016 0.000 0.935 8 Q CA -0.479 55.305 55.803 -0.031 0.000 0.887 8 Q CB 1.381 30.096 28.738 -0.038 0.000 1.223 8 Q HN 0.008 8.261 8.270 -0.028 0.000 0.439 9 L N 6.514 127.719 121.223 -0.030 0.000 2.342 9 L HA 0.101 4.431 4.340 -0.016 0.000 0.285 9 L C -1.743 175.139 176.870 0.020 0.000 1.095 9 L CA -0.105 54.720 54.840 -0.026 0.000 0.843 9 L CB 0.350 42.352 42.059 -0.095 0.000 1.201 9 L HN 0.422 8.623 8.230 -0.049 0.000 0.445 10 V N 5.934 125.871 119.914 0.037 0.000 2.427 10 V HA 0.169 4.328 4.120 0.065 0.000 0.286 10 V C -1.609 174.497 176.094 0.020 0.000 1.034 10 V CA -0.807 61.519 62.300 0.044 0.000 0.893 10 V CB 1.325 33.178 31.823 0.049 0.000 0.982 10 V HN 0.049 8.255 8.190 0.026 0.000 0.452 11 V N 6.589 126.492 119.914 -0.017 0.000 2.769 11 V HA 0.433 4.758 4.120 0.016 -0.195 0.312 11 V C -2.850 173.158 176.094 -0.143 0.000 1.061 11 V CA -2.950 59.336 62.300 -0.023 0.000 0.931 11 V CB 4.084 35.960 31.823 0.089 0.000 1.010 11 V HN -0.112 8.042 8.190 -0.060 0.000 0.433 12 R N 5.744 126.168 120.500 -0.127 0.000 2.562 12 R HA 0.356 4.583 4.340 -0.188 0.000 0.298 12 R C -1.589 174.610 176.300 -0.169 0.000 0.961 12 R CA -2.435 53.573 56.100 -0.153 0.000 0.881 12 R CB 3.960 34.198 30.300 -0.104 0.000 1.159 12 R HN 0.552 8.773 8.270 -0.082 0.000 0.450 13 A N 6.687 129.409 122.820 -0.163 0.000 2.511 13 A HA -0.070 4.174 4.320 -0.127 0.000 0.242 13 A C -0.659 176.889 177.584 -0.060 0.000 1.069 13 A CA 0.882 52.887 52.037 -0.054 0.000 0.763 13 A CB 0.426 19.535 19.000 0.182 0.000 1.001 13 A HN 0.113 8.166 8.150 -0.162 0.000 0.498 14 K N 3.896 124.227 120.400 -0.115 0.000 2.159 14 K HA 0.113 4.223 4.320 -0.350 0.000 0.210 14 K C 0.389 176.725 176.600 -0.441 0.000 1.026 14 K CA 1.746 57.772 56.287 -0.435 0.000 0.959 14 K CB 1.160 33.159 32.500 -0.834 0.000 0.890 14 K HN 0.167 8.416 8.250 -0.001 0.000 0.459 15 F N -2.485 117.491 119.950 0.043 0.000 2.450 15 F HA 0.182 4.709 4.527 -0.000 0.000 0.328 15 F C -0.782 175.123 175.800 0.175 0.000 1.068 15 F CA -1.836 56.181 58.000 0.029 0.000 1.007 15 F CB 0.824 39.714 39.000 -0.183 0.000 1.251 15 F HN -0.671 7.491 8.300 -0.230 0.000 0.492 16 N N 1.357 120.245 118.700 0.314 0.000 2.402 16 N HA -0.195 4.636 4.740 0.152 0.000 0.259 16 N C -1.334 174.267 175.510 0.152 0.000 1.167 16 N CA 0.434 53.591 53.050 0.179 0.000 0.949 16 N CB -0.048 38.500 38.487 0.101 0.000 1.212 16 N HN 0.014 8.578 8.380 0.307 0.000 0.493 17 F N 7.368 127.219 119.950 -0.165 0.000 2.404 17 F HA 0.184 4.648 4.527 -0.104 0.000 0.339 17 F C -1.689 173.922 175.800 -0.314 0.000 1.105 17 F CA -0.881 56.919 58.000 -0.334 0.000 1.087 17 F CB 2.749 41.192 39.000 -0.927 0.000 1.143 17 F HN 0.184 8.471 8.300 -0.021 0.000 0.491 18 Q N 5.154 124.649 119.800 -0.508 0.000 2.282 18 Q HA 0.257 4.540 4.340 -0.094 0.000 0.260 18 Q C -1.445 174.483 176.000 -0.121 0.000 0.964 18 Q CA -1.666 53.996 55.803 -0.236 0.000 0.880 18 Q CB 1.689 30.293 28.738 -0.223 0.000 1.286 18 Q HN 0.174 7.829 8.270 -1.025 0.000 0.445 19 Q N 4.359 124.198 119.800 0.065 0.000 2.222 19 Q HA 0.262 5.050 4.340 0.297 -0.270 0.211 19 Q C -0.382 175.666 176.000 0.080 0.000 1.013 19 Q CA -1.098 54.803 55.803 0.162 0.000 0.993 19 Q CB 1.206 30.049 28.738 0.176 0.000 1.151 19 Q HN 0.262 8.559 8.270 0.045 0.000 0.544 20 T N -2.630 111.985 114.554 0.102 0.000 3.028 20 T HA 0.169 4.540 4.350 0.034 0.000 0.250 20 T C -0.897 173.838 174.700 0.058 0.000 0.979 20 T CA 0.408 62.544 62.100 0.060 0.000 1.004 20 T CB 0.901 69.802 68.868 0.056 0.000 1.120 20 T HN 0.269 8.597 8.240 0.145 0.000 0.482 21 N N -0.657 118.090 118.700 0.079 0.000 3.243 21 N HA 0.106 4.880 4.740 0.056 0.000 0.280 21 N C -0.312 175.250 175.510 0.086 0.000 1.545 21 N CA -0.599 52.491 53.050 0.068 0.000 0.854 21 N CB 1.640 40.160 38.487 0.055 0.000 1.612 21 N HN -0.534 7.909 8.380 0.105 0.000 0.577 22 E N 0.026 120.270 120.200 0.074 0.000 2.472 22 E HA -0.173 4.229 4.350 0.087 0.000 0.200 22 E C 0.092 176.751 176.600 0.098 0.000 1.046 22 E CA 1.951 58.400 56.400 0.081 0.000 0.871 22 E CB -0.305 29.433 29.700 0.062 0.000 0.806 22 E HN 0.514 8.910 8.360 0.060 0.000 0.533 23 D N -3.401 117.060 120.400 0.102 0.000 2.194 23 D HA -0.113 4.598 4.640 0.119 0.000 0.204 23 D C 0.018 176.425 176.300 0.178 0.000 0.964 23 D CA 2.038 56.112 54.000 0.122 0.000 0.846 23 D CB 0.235 41.091 40.800 0.094 0.000 0.962 23 D HN -0.001 8.341 8.370 0.090 0.082 0.490 24 E N -2.222 118.090 120.200 0.186 0.000 2.248 24 E HA 0.094 4.629 4.350 0.308 0.000 0.272 24 E C -1.383 175.381 176.600 0.274 0.000 1.008 24 E CA -1.191 55.367 56.400 0.262 0.000 0.856 24 E CB 1.846 31.711 29.700 0.274 0.000 1.120 24 E HN -0.786 7.566 8.360 0.155 0.101 0.397 25 L N 3.971 125.406 121.223 0.353 0.000 2.264 25 L HA 0.191 4.685 4.340 0.256 0.000 0.289 25 L C -1.633 175.488 176.870 0.419 0.000 1.044 25 L CA -0.277 54.769 54.840 0.343 0.000 0.807 25 L CB 1.485 43.755 42.059 0.351 0.000 1.192 25 L HN -0.275 8.211 8.230 0.427 0.000 0.425 26 S N 2.479 118.363 115.700 0.307 0.000 2.616 26 S HA 0.114 4.678 4.470 0.156 0.000 0.277 26 S C -0.948 173.828 174.600 0.293 0.000 1.234 26 S CA -0.824 57.506 58.200 0.217 0.000 1.028 26 S CB 1.364 64.644 63.200 0.134 0.000 0.988 26 S HN 0.137 8.591 8.310 0.240 0.000 0.522 27 F N 0.694 120.733 119.950 0.147 0.000 2.672 27 F HA 0.271 4.819 4.527 0.035 0.000 0.311 27 F C -2.619 173.252 175.800 0.118 0.000 1.113 27 F CA -0.759 57.282 58.000 0.069 0.000 0.996 27 F CB 2.322 41.303 39.000 -0.032 0.000 1.286 27 F HN -0.223 7.859 8.300 -0.362 0.000 0.441 28 S N 0.525 116.346 115.700 0.201 0.000 2.600 28 S HA 0.238 4.787 4.470 0.133 0.000 0.300 28 S C -0.661 174.024 174.600 0.141 0.000 1.087 28 S CA -2.029 56.254 58.200 0.139 0.000 0.965 28 S CB 2.877 66.125 63.200 0.079 0.000 1.089 28 S HN -0.125 8.460 8.310 0.196 -0.157 0.496 29 K N 1.944 122.408 120.400 0.108 0.000 2.320 29 K HA -0.487 4.010 4.320 0.041 -0.152 0.269 29 K C 0.572 177.188 176.600 0.028 0.000 1.182 29 K CA 1.979 58.298 56.287 0.052 0.000 1.190 29 K CB -0.722 31.797 32.500 0.033 0.000 0.850 29 K HN 0.378 8.695 8.250 0.113 0.000 0.467 30 G N 5.186 113.993 108.800 0.012 0.000 3.180 30 G HA2 -0.263 3.684 3.960 -0.022 0.000 0.197 30 G HA3 -0.263 3.698 3.960 0.003 0.000 0.197 30 G C -0.681 174.209 174.900 -0.017 0.000 1.149 30 G CA -0.436 44.660 45.100 -0.006 0.000 0.847 30 G HN -0.023 8.273 8.290 0.011 0.000 0.469 31 D N 3.670 124.074 120.400 0.008 0.000 2.472 31 D HA -0.103 4.521 4.640 -0.027 0.000 0.248 31 D C -0.742 175.505 176.300 -0.090 0.000 1.174 31 D CA 2.087 56.079 54.000 -0.014 0.000 0.883 31 D CB 0.370 41.196 40.800 0.045 0.000 1.149 31 D HN -0.233 8.162 8.370 0.042 0.000 0.488 32 V N 3.007 122.834 119.914 -0.144 0.000 2.644 32 V HA 0.108 4.088 4.120 -0.235 0.000 0.295 32 V C -0.447 175.429 176.094 -0.363 0.000 1.053 32 V CA 0.117 62.270 62.300 -0.244 0.000 0.987 32 V CB 0.823 32.505 31.823 -0.236 0.000 1.006 32 V HN 0.114 8.234 8.190 -0.117 0.000 0.472 33 I N 4.482 124.780 120.570 -0.454 0.000 2.498 33 I HA 0.222 4.128 4.170 -0.440 0.000 0.290 33 I C -1.650 174.219 176.117 -0.414 0.000 1.032 33 I CA -1.264 59.736 61.300 -0.501 0.000 1.073 33 I CB 3.810 41.363 38.000 -0.746 0.000 1.251 33 I HN 0.530 8.495 8.210 -0.408 0.000 0.426 34 H N 6.451 125.453 119.070 -0.113 0.000 2.652 34 H HA 0.174 4.698 4.556 -0.052 0.000 0.298 34 H C -0.114 175.210 175.328 -0.008 0.000 1.076 34 H CA -0.802 55.214 56.048 -0.055 0.000 1.360 34 H CB 0.355 30.090 29.762 -0.045 0.000 1.421 34 H HN -0.131 8.010 8.280 -0.233 0.000 0.464 35 V N 5.020 125.015 119.914 0.135 0.000 2.637 35 V HA -0.263 4.140 4.120 0.227 -0.147 0.296 35 V C 0.176 176.275 176.094 0.009 0.000 1.046 35 V CA 1.047 63.416 62.300 0.114 0.000 1.066 35 V CB 0.105 31.950 31.823 0.036 0.000 0.968 35 V HN -0.357 7.903 8.190 0.118 0.000 0.483 36 T N 3.410 117.942 114.554 -0.037 0.000 2.959 36 T HA 0.189 4.500 4.350 -0.065 0.000 0.254 36 T C 0.345 174.968 174.700 -0.128 0.000 1.003 36 T CA -0.460 61.592 62.100 -0.080 0.000 0.950 36 T CB 1.822 70.643 68.868 -0.079 0.000 1.090 36 T HN 0.651 8.874 8.240 -0.028 0.000 0.503 37 R N 1.633 122.025 120.500 -0.180 0.000 2.713 37 R HA 0.314 4.560 4.340 -0.158 0.000 0.282 37 R C -2.628 173.497 176.300 -0.291 0.000 1.472 37 R CA -0.105 55.879 56.100 -0.193 0.000 1.060 37 R CB 2.098 32.294 30.300 -0.173 0.000 1.237 37 R HN -0.661 7.502 8.270 -0.179 0.000 0.484 38 V N 3.254 122.931 119.914 -0.395 0.000 2.328 38 V HA 0.225 3.615 4.120 -1.216 0.000 0.278 38 V C -0.867 174.970 176.094 -0.429 0.000 1.021 38 V CA -1.750 60.085 62.300 -0.775 0.000 0.838 38 V CB 0.669 31.936 31.823 -0.927 0.000 0.999 38 V HN 0.192 8.204 8.190 -0.297 0.000 0.447 39 E N 8.215 128.274 120.200 -0.233 0.000 2.504 39 E HA 0.037 4.387 4.350 0.000 0.000 0.253 39 E C -1.313 175.386 176.600 0.166 0.000 1.151 39 E CA -1.483 54.949 56.400 0.054 0.000 0.972 39 E CB 1.227 31.045 29.700 0.197 0.000 1.247 39 E HN 0.352 8.540 8.360 -0.287 0.000 0.519 40 E N 1.198 121.493 120.200 0.158 0.000 1.802 40 E HA -0.069 4.382 4.350 0.168 0.000 0.265 40 E C 0.005 176.729 176.600 0.206 0.000 1.168 40 E CA -0.939 55.559 56.400 0.164 0.000 1.033 40 E CB -1.327 28.431 29.700 0.098 0.000 1.095 40 E HN 0.213 8.648 8.360 0.125 0.000 0.436 41 G N 4.942 113.928 108.800 0.309 0.000 3.379 41 G HA2 -0.270 3.780 3.960 0.150 0.000 0.653 41 G HA3 -0.270 3.761 3.960 0.118 0.000 0.653 41 G C -1.234 173.753 174.900 0.146 0.000 0.872 41 G CA 0.074 45.287 45.100 0.187 0.000 0.754 41 G HN -0.256 8.306 8.290 0.453 0.000 0.467 42 G N 1.249 110.054 108.800 0.009 0.000 2.384 42 G HA2 -0.179 3.758 3.960 -0.038 0.000 0.113 42 G HA3 -0.179 3.877 3.960 0.160 0.000 0.113 42 G C -2.201 172.615 174.900 -0.140 0.000 1.224 42 G CA -0.413 44.694 45.100 0.011 0.000 1.126 42 G HN -0.188 8.001 8.290 -0.167 0.000 0.461 43 W N 1.892 123.214 121.300 0.036 0.000 2.390 43 W HA 0.125 4.718 4.660 -0.110 0.000 0.312 43 W C -0.337 176.429 176.519 0.412 0.000 1.123 43 W CA -0.127 57.264 57.345 0.077 0.000 1.202 43 W CB 1.165 30.651 29.460 0.043 0.000 1.251 43 W HN -0.172 8.263 8.180 0.425 0.000 0.511 44 W N 3.791 125.050 121.300 -0.068 0.000 2.606 44 W HA 0.400 5.096 4.660 -0.128 -0.113 0.332 44 W C -1.384 174.599 176.519 -0.893 0.000 1.052 44 W CA -3.567 53.506 57.345 -0.454 0.000 1.223 44 W CB 2.314 31.370 29.460 -0.673 0.000 1.383 44 W HN 0.371 8.428 8.180 -0.204 0.000 0.524 45 E N 1.788 121.655 120.200 -0.554 0.000 2.204 45 E HA 0.354 4.384 4.350 -0.534 0.000 0.276 45 E C -1.248 175.328 176.600 -0.041 0.000 0.974 45 E CA -1.479 54.525 56.400 -0.661 0.000 0.815 45 E CB 3.382 32.247 29.700 -1.392 0.000 1.119 45 E HN -0.166 7.948 8.360 -0.411 0.000 0.393 46 G N 2.847 111.795 108.800 0.248 0.000 2.749 46 G HA2 0.754 4.865 3.960 0.133 0.000 0.300 46 G HA3 0.754 4.954 3.960 0.381 -0.011 0.300 46 G C -2.626 172.329 174.900 0.092 0.000 1.352 46 G CA -0.134 45.113 45.100 0.244 0.000 0.789 46 G HN -0.143 8.271 8.290 0.207 0.000 0.509 47 T N 0.516 115.102 114.554 0.052 0.000 2.900 47 T HA 0.409 4.785 4.350 0.044 0.000 0.295 47 T C -2.173 172.536 174.700 0.014 0.000 1.044 47 T CA -0.235 61.890 62.100 0.042 0.000 0.995 47 T CB 3.157 72.058 68.868 0.055 0.000 1.072 47 T HN -0.247 8.026 8.240 0.055 0.000 0.473 48 L N 1.094 122.331 121.223 0.023 0.000 2.479 48 L HA 0.370 4.704 4.340 -0.010 0.000 0.255 48 L C -2.214 174.676 176.870 0.033 0.000 1.026 48 L CA -2.064 52.780 54.840 0.007 0.000 0.842 48 L CB 4.302 46.357 42.059 -0.007 0.000 1.444 48 L HN 0.570 8.825 8.230 0.040 0.000 0.409 49 N N 3.635 122.352 118.700 0.028 0.000 2.417 49 N HA -0.123 4.638 4.740 0.035 0.000 0.272 49 N C 0.475 176.008 175.510 0.038 0.000 1.304 49 N CA 1.453 54.523 53.050 0.033 0.000 0.906 49 N CB -1.155 37.348 38.487 0.027 0.000 1.135 49 N HN 0.520 8.909 8.380 0.014 0.000 0.483 50 G N 2.654 111.478 108.800 0.039 0.000 2.196 50 G HA2 -0.500 3.484 3.960 0.040 0.000 0.268 50 G HA3 -0.500 3.484 3.960 0.040 0.000 0.268 50 G C -1.496 173.437 174.900 0.055 0.000 0.975 50 G CA 0.185 45.311 45.100 0.043 0.000 0.648 50 G HN 0.639 8.951 8.290 0.037 0.000 0.538 51 R N 0.338 120.876 120.500 0.062 0.000 2.483 51 R HA 0.276 4.670 4.340 0.090 0.000 0.303 51 R C -2.180 174.173 176.300 0.088 0.000 0.987 51 R CA -0.947 55.205 56.100 0.086 0.000 0.881 51 R CB 2.206 32.568 30.300 0.104 0.000 1.177 51 R HN -0.236 7.847 8.270 0.054 0.219 0.451 52 T N 4.235 118.847 114.554 0.097 0.000 2.921 52 T HA 0.263 4.665 4.350 0.087 0.000 0.297 52 T C -1.018 173.755 174.700 0.123 0.000 1.013 52 T CA -0.960 61.194 62.100 0.091 0.000 0.990 52 T CB 2.817 71.721 68.868 0.060 0.000 1.023 52 T HN 0.134 8.434 8.240 0.100 0.000 0.447 53 G N 3.660 112.540 108.800 0.134 0.000 2.327 53 G HA2 0.154 4.192 3.960 0.129 0.000 0.291 53 G HA3 0.154 4.442 3.960 0.250 -0.177 0.291 53 G C -2.832 172.200 174.900 0.220 0.000 1.290 53 G CA 0.590 45.799 45.100 0.182 0.000 0.857 53 G HN -0.422 7.937 8.290 0.116 0.000 0.520 54 W N -1.316 120.125 121.300 0.236 0.000 2.215 54 W HA 0.123 4.930 4.660 0.245 0.000 0.342 54 W C -0.722 176.127 176.519 0.551 0.000 1.237 54 W CA 0.541 58.065 57.345 0.298 0.000 1.283 54 W CB 1.689 31.223 29.460 0.123 0.000 1.131 54 W HN -0.143 8.388 8.180 0.584 0.000 0.606 55 F N -4.883 115.481 119.950 0.690 0.000 2.628 55 F HA 0.582 5.315 4.527 0.343 0.000 0.309 55 F C -2.774 172.888 175.800 -0.229 0.000 1.108 55 F CA -3.158 54.994 58.000 0.253 0.000 0.971 55 F CB 1.572 40.516 39.000 -0.094 0.000 1.279 55 F HN 0.819 9.305 8.300 0.311 0.000 0.441 56 P HA -0.009 3.349 4.420 -1.770 0.000 0.270 56 P C -0.925 176.019 177.300 -0.594 0.000 1.223 56 P CA -0.195 62.262 63.100 -1.072 0.000 0.785 56 P CB 1.167 32.382 31.700 -0.809 0.000 0.923 57 S N 0.122 115.367 115.700 -0.758 0.000 2.524 57 S HA -0.020 3.967 4.470 -0.805 0.000 0.215 57 S C 0.429 174.758 174.600 -0.453 0.000 0.986 57 S CA 0.721 58.406 58.200 -0.859 0.000 0.911 57 S CB 0.281 62.588 63.200 -1.488 0.000 0.805 57 S HN 0.094 7.903 8.310 -0.835 0.000 0.501 58 N N -0.780 117.776 118.700 -0.240 0.000 2.395 58 N HA -0.064 4.635 4.740 -0.069 0.000 0.175 58 N C 0.123 175.767 175.510 0.222 0.000 1.029 58 N CA 1.674 54.722 53.050 -0.004 0.000 0.897 58 N CB 0.111 38.637 38.487 0.066 0.000 0.991 58 N HN 0.164 8.311 8.380 -0.311 0.047 0.441 59 Y N -3.578 116.736 120.300 0.024 0.000 2.466 59 Y HA 0.051 4.808 4.550 0.345 0.000 0.272 59 Y C -1.731 174.193 175.900 0.039 0.000 1.169 59 Y CA -0.793 57.433 58.100 0.209 0.000 1.285 59 Y CB -0.096 38.617 38.460 0.422 0.000 1.078 59 Y HN -0.179 8.251 8.280 0.250 0.000 0.523 60 V N -6.151 113.780 119.914 0.029 0.000 2.962 60 V HA 0.609 4.767 4.120 -0.109 -0.103 0.313 60 V C -1.334 174.704 176.094 -0.093 0.000 1.099 60 V CA -3.474 58.775 62.300 -0.085 0.000 0.971 60 V CB 3.634 35.381 31.823 -0.125 0.000 1.028 60 V HN -0.808 7.307 8.190 -0.000 0.075 0.430 61 R N -0.353 120.101 120.500 -0.077 0.000 2.621 61 R HA 0.418 4.748 4.340 -0.017 0.000 0.284 61 R C -1.015 175.295 176.300 0.016 0.000 0.998 61 R CA -2.174 53.905 56.100 -0.034 0.000 0.895 61 R CB 3.026 33.286 30.300 -0.067 0.000 1.195 61 R HN 0.084 8.295 8.270 -0.098 0.000 0.450 62 E N 4.841 125.091 120.200 0.082 0.000 2.614 62 E HA -0.261 4.272 4.350 0.114 -0.115 0.245 62 E C -1.107 175.510 176.600 0.029 0.000 1.039 62 E CA 0.926 57.380 56.400 0.090 0.000 0.948 62 E CB -0.052 29.716 29.700 0.114 0.000 0.937 62 E HN 0.317 8.738 8.360 0.102 0.000 0.498 63 V N 6.193 126.112 119.914 0.008 0.000 2.612 63 V HA 0.104 4.216 4.120 -0.013 0.000 0.301 63 V C -2.400 173.692 176.094 -0.003 0.000 1.046 63 V CA -1.093 61.200 62.300 -0.012 0.000 0.946 63 V CB 1.075 32.876 31.823 -0.036 0.000 1.003 63 V HN 0.123 8.224 8.190 0.011 0.096 0.459 64 K N 5.132 125.529 120.400 -0.005 0.000 2.619 64 K HA 0.199 4.521 4.320 0.002 0.000 0.251 64 K C -1.394 175.204 176.600 -0.004 0.000 0.987 64 K CA -1.023 55.264 56.287 -0.000 0.000 0.844 64 K CB 1.097 33.598 32.500 0.003 0.000 1.237 64 K HN 0.046 8.291 8.250 -0.009 0.000 0.447 65 A N 0.000 122.819 122.820 -0.002 0.000 0.000 65 A HA 0.000 4.316 4.320 -0.006 0.000 0.000 65 A CA 0.000 52.035 52.037 -0.003 0.000 0.000 65 A CB 0.000 18.999 19.000 -0.002 0.000 0.000 65 A HN 0.000 8.150 8.150 0.001 0.000 0.000