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 1u5m_1_A DATA FIRST_RESID 1 DATA SEQUENCE YVEFQEAGSc VQDGQRYNDK DVWKPEPcRI cVcDTGTVLc DDIIcEDVKD DATA SEQUENCE cLSPEIPFGE ccPIcPADLA AAA 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 Y HA 0.000 4.554 4.550 0.007 0.000 0.000 1 Y C 0.000 175.922 175.900 0.037 0.000 0.000 1 Y CA 0.000 58.101 58.100 0.001 0.000 0.000 1 Y CB 0.000 38.445 38.460 -0.026 0.000 0.000 2 V N 1.213 121.330 119.914 0.338 0.000 1.984 2 V HA 0.055 4.318 4.120 0.239 0.000 0.272 2 V C -0.952 175.252 176.094 0.183 0.000 1.706 2 V CA -0.002 62.440 62.300 0.237 0.000 1.644 2 V CB -1.012 30.922 31.823 0.184 0.000 1.509 2 V HN -0.232 8.140 8.190 0.304 0.000 0.511 3 E N 0.413 120.702 120.200 0.148 0.000 2.966 3 E HA -0.346 4.066 4.350 0.104 0.000 0.153 3 E C -1.623 175.095 176.600 0.197 0.000 1.949 3 E CA 1.022 57.499 56.400 0.128 0.000 0.672 3 E CB -0.300 29.448 29.700 0.079 0.000 1.072 3 E HN -0.166 8.205 8.360 0.112 0.056 0.344 4 F N 2.672 122.643 119.950 0.034 0.000 2.440 4 F HA 0.100 4.648 4.527 0.035 0.000 0.328 4 F C -0.645 175.171 175.800 0.027 0.000 1.070 4 F CA -0.670 57.351 58.000 0.034 0.000 1.011 4 F CB 1.617 40.641 39.000 0.041 0.000 1.226 4 F HN -0.357 8.119 8.300 0.292 0.000 0.491 5 Q N 2.708 122.127 119.800 -0.636 0.000 2.282 5 Q HA 0.209 4.445 4.340 -0.173 0.000 0.260 5 Q C -1.142 174.595 176.000 -0.438 0.000 0.964 5 Q CA -0.497 55.065 55.803 -0.402 0.000 0.880 5 Q CB 1.454 30.003 28.738 -0.315 0.000 1.286 5 Q HN 0.248 7.724 8.270 -1.323 0.000 0.445 6 E N 1.897 122.012 120.200 -0.141 0.000 2.321 6 E HA 0.096 4.396 4.350 -0.084 0.000 0.281 6 E C -1.346 175.249 176.600 -0.008 0.000 0.910 6 E CA -0.449 55.926 56.400 -0.041 0.000 0.770 6 E CB 0.607 30.361 29.700 0.090 0.000 1.225 6 E HN 0.223 8.537 8.360 -0.077 0.000 0.417 7 A N 3.960 126.777 122.820 -0.005 0.000 2.459 7 A HA -0.117 4.206 4.320 0.005 0.000 0.685 7 A C -0.005 177.582 177.584 0.005 0.000 0.157 7 A CA -0.275 51.765 52.037 0.006 0.000 0.058 7 A CB -0.019 18.992 19.000 0.018 0.000 3.969 7 A HN 0.422 8.566 8.150 -0.010 0.000 0.548 8 G N -2.805 106.002 108.800 0.012 0.000 2.497 8 G HA2 -0.087 3.884 3.960 0.018 0.000 0.210 8 G HA3 -0.087 3.886 3.960 0.021 0.000 0.210 8 G C -0.331 174.596 174.900 0.045 0.000 1.177 8 G CA 0.155 45.269 45.100 0.023 0.000 0.822 8 G HN 0.301 8.597 8.290 0.011 0.000 0.550 9 S N 1.472 117.194 115.700 0.037 0.000 2.554 9 S HA -0.153 4.509 4.470 0.061 -0.155 0.290 9 S C -0.008 174.625 174.600 0.056 0.000 1.309 9 S CA 0.859 59.084 58.200 0.042 0.000 1.047 9 S CB 0.159 63.364 63.200 0.009 0.000 0.828 9 S HN -0.357 7.967 8.310 0.024 0.000 0.509 10 c N 3.568 122.213 118.600 0.075 0.000 2.455 10 c HA 0.228 4.845 4.570 0.078 0.000 0.320 10 c C -0.942 173.152 174.090 0.005 0.000 1.226 10 c CA -0.503 55.876 56.329 0.083 0.000 1.569 10 c CB 2.261 44.895 42.510 0.206 0.000 2.200 10 c HN -0.115 8.166 8.230 0.085 0.000 0.491 11 V N 4.514 124.428 119.914 -0.001 0.000 2.348 11 V HA 0.184 4.420 4.120 -0.068 -0.156 0.270 11 V C -0.922 175.140 176.094 -0.053 0.000 1.037 11 V CA 0.067 62.344 62.300 -0.038 0.000 0.872 11 V CB 0.224 32.034 31.823 -0.022 0.000 1.002 11 V HN 0.337 8.543 8.190 0.027 0.000 0.464 12 Q N 8.793 128.525 119.800 -0.113 0.000 2.454 12 Q HA 0.142 4.440 4.340 -0.071 0.000 0.255 12 Q C -0.547 175.402 176.000 -0.086 0.000 1.034 12 Q CA -1.068 54.645 55.803 -0.151 0.000 0.736 12 Q CB 0.354 28.785 28.738 -0.512 0.000 1.210 12 Q HN 0.026 8.230 8.270 -0.110 0.000 0.500 13 D N 4.574 124.949 120.400 -0.042 0.000 3.028 13 D HA -0.265 4.367 4.640 -0.014 0.000 0.207 13 D C -0.318 175.959 176.300 -0.038 0.000 1.100 13 D CA 0.825 54.809 54.000 -0.027 0.000 0.995 13 D CB -0.112 40.676 40.800 -0.021 0.000 1.108 13 D HN 0.442 8.797 8.370 -0.024 0.000 0.421 14 G N -4.644 104.124 108.800 -0.053 0.000 2.135 14 G HA2 -0.364 3.561 3.960 -0.059 0.000 0.183 14 G HA3 -0.364 3.563 3.960 -0.054 0.000 0.183 14 G C -1.495 173.340 174.900 -0.108 0.000 1.004 14 G CA -0.216 44.844 45.100 -0.065 0.000 0.677 14 G HN -0.147 8.116 8.290 -0.057 -0.007 0.512 15 Q N -0.178 119.538 119.800 -0.140 0.000 2.333 15 Q HA 0.086 4.254 4.340 -0.286 0.000 0.265 15 Q C -0.886 174.883 176.000 -0.385 0.000 0.989 15 Q CA -1.367 54.259 55.803 -0.295 0.000 0.842 15 Q CB 2.064 30.632 28.738 -0.284 0.000 1.262 15 Q HN -0.779 7.376 8.270 -0.106 0.052 0.451 16 R N 4.832 125.084 120.500 -0.414 0.000 2.242 16 R HA 0.225 4.624 4.340 -0.184 -0.170 0.334 16 R C -0.362 175.674 176.300 -0.439 0.000 1.071 16 R CA 0.433 56.352 56.100 -0.302 0.000 0.922 16 R CB 0.178 30.364 30.300 -0.190 0.000 1.023 16 R HN 0.414 8.458 8.270 -0.377 0.000 0.458 17 Y N 4.058 124.272 120.300 -0.143 0.000 2.587 17 Y HA 0.150 4.665 4.550 -0.059 0.000 0.337 17 Y C -1.072 174.835 175.900 0.012 0.000 1.065 17 Y CA -1.251 56.796 58.100 -0.087 0.000 1.126 17 Y CB 4.259 42.590 38.460 -0.215 0.000 1.279 17 Y HN 0.039 8.316 8.280 -0.005 0.000 0.489 18 N N 0.307 119.158 118.700 0.250 0.000 2.424 18 N HA -0.119 4.693 4.740 0.120 0.000 0.257 18 N C -0.265 175.372 175.510 0.211 0.000 1.250 18 N CA -0.862 52.291 53.050 0.173 0.000 0.946 18 N CB 2.276 40.843 38.487 0.134 0.000 1.175 18 N HN -0.119 8.605 8.380 0.302 -0.163 0.477 19 D N -1.353 119.131 120.400 0.140 0.000 2.085 19 D HA -0.267 4.536 4.640 0.167 -0.063 0.199 19 D C 1.458 177.816 176.300 0.097 0.000 0.981 19 D CA 2.889 56.963 54.000 0.123 0.000 0.834 19 D CB 0.096 40.938 40.800 0.070 0.000 0.992 19 D HN 0.250 8.681 8.370 0.102 0.000 0.457 20 K N -1.328 119.114 120.400 0.071 0.000 2.280 20 K HA -0.287 4.047 4.320 0.023 0.000 0.202 20 K C -0.299 176.336 176.600 0.059 0.000 1.047 20 K CA 2.164 58.478 56.287 0.045 0.000 0.942 20 K CB -0.028 32.493 32.500 0.035 0.000 0.739 20 K HN -0.590 7.838 8.250 0.067 -0.137 0.457 21 D N -1.914 118.556 120.400 0.116 0.000 2.400 21 D HA -0.032 4.677 4.640 0.114 0.000 0.238 21 D C -1.590 174.785 176.300 0.124 0.000 1.157 21 D CA 1.143 55.236 54.000 0.155 0.000 0.889 21 D CB 1.085 42.045 40.800 0.267 0.000 1.199 21 D HN -0.399 7.981 8.370 0.140 0.074 0.436 22 V N 0.384 120.344 119.914 0.077 0.000 2.638 22 V HA 0.020 4.005 4.120 -0.226 0.000 0.306 22 V C -0.986 175.111 176.094 0.005 0.000 1.052 22 V CA -0.667 61.590 62.300 -0.071 0.000 0.885 22 V CB 2.435 34.188 31.823 -0.116 0.000 0.999 22 V HN 0.015 8.260 8.190 0.092 0.000 0.424 23 W N 7.178 128.357 121.300 -0.201 0.000 2.819 23 W HA 0.430 4.971 4.660 -0.197 0.000 0.337 23 W C -2.384 174.041 176.519 -0.158 0.000 1.077 23 W CA -1.988 55.210 57.345 -0.246 0.000 1.226 23 W CB 2.528 31.688 29.460 -0.501 0.000 1.419 23 W HN 0.307 8.047 8.180 -0.734 0.000 0.502 24 K N 4.841 125.256 120.400 0.026 0.000 2.404 24 K HA 0.367 4.609 4.320 -0.130 0.000 0.257 24 K C -1.584 175.058 176.600 0.071 0.000 1.026 24 K CA -3.808 52.464 56.287 -0.026 0.000 0.951 24 K CB 0.457 32.936 32.500 -0.035 0.000 1.203 24 K HN 0.288 8.589 8.250 0.086 0.000 0.446 25 P HA 0.183 4.690 4.420 0.146 0.000 0.219 25 P C -0.504 176.828 177.300 0.053 0.000 1.154 25 P CA 0.788 63.966 63.100 0.130 0.000 0.826 25 P CB 0.883 32.694 31.700 0.185 0.000 0.795 26 E N -2.203 118.007 120.200 0.017 0.000 2.266 26 E HA 0.381 4.734 4.350 0.006 0.000 0.268 26 E C -2.202 174.387 176.600 -0.018 0.000 0.879 26 E CA -3.284 53.115 56.400 -0.002 0.000 0.762 26 E CB 2.354 32.049 29.700 -0.009 0.000 1.199 26 E HN -0.620 7.738 8.360 -0.003 0.000 0.422 27 P HA 0.075 4.480 4.420 -0.024 0.000 0.242 27 P C -1.174 176.106 177.300 -0.034 0.000 1.197 27 P CA 1.240 64.326 63.100 -0.024 0.000 0.765 27 P CB 0.361 32.049 31.700 -0.019 0.000 0.936 28 c N -4.906 113.671 118.600 -0.038 0.000 3.364 28 c HA 0.110 4.653 4.570 -0.044 0.000 0.340 28 c C -1.258 172.804 174.090 -0.046 0.000 1.336 28 c CA -0.034 56.269 56.329 -0.044 0.000 1.778 28 c CB 1.241 43.721 42.510 -0.049 0.000 2.398 28 c HN -0.190 7.943 8.230 -0.034 0.077 0.667 29 R N -1.108 119.364 120.500 -0.047 0.000 2.574 29 R HA 0.275 4.578 4.340 -0.062 0.000 0.288 29 R C -2.119 174.133 176.300 -0.080 0.000 1.004 29 R CA -0.823 55.242 56.100 -0.058 0.000 0.895 29 R CB 2.503 32.775 30.300 -0.047 0.000 1.191 29 R HN -0.775 7.341 8.270 -0.041 0.130 0.444 30 I N -1.241 119.260 120.570 -0.114 0.000 2.607 30 I HA 0.439 4.507 4.170 -0.171 0.000 0.305 30 I C -2.152 173.804 176.117 -0.268 0.000 0.995 30 I CA -1.717 59.476 61.300 -0.178 0.000 1.148 30 I CB 2.594 40.496 38.000 -0.164 0.000 1.323 30 I HN -0.181 7.965 8.210 -0.107 0.000 0.461 31 c N 2.338 120.652 118.600 -0.477 0.000 2.712 31 c HA 0.631 5.061 4.570 -0.464 -0.139 0.308 31 c C -2.019 171.378 174.090 -1.156 0.000 1.201 31 c CA -1.350 54.543 56.329 -0.728 0.000 1.554 31 c CB 2.806 44.897 42.510 -0.699 0.000 2.117 31 c HN 0.068 7.979 8.230 -0.531 0.000 0.480 32 V N 1.544 120.873 119.914 -0.975 0.000 2.969 32 V HA 0.356 3.769 4.120 -1.178 0.000 0.304 32 V C -3.179 172.620 176.094 -0.492 0.000 1.192 32 V CA -1.063 60.741 62.300 -0.827 0.000 0.962 32 V CB 3.874 35.449 31.823 -0.412 0.000 1.045 32 V HN 0.246 8.034 8.190 -0.670 0.000 0.428 33 c N 8.526 127.002 118.600 -0.207 0.000 2.700 33 c HA 0.313 5.030 4.570 0.112 -0.079 0.529 33 c C -0.727 173.388 174.090 0.042 0.000 1.093 33 c CA -2.172 54.226 56.329 0.114 0.000 1.320 33 c CB -2.049 40.706 42.510 0.409 0.000 1.478 33 c HN 0.408 8.554 8.230 -0.139 0.000 0.598 34 D N 5.282 125.665 120.400 -0.027 0.000 2.348 34 D HA 0.027 4.658 4.640 -0.015 0.000 0.253 34 D C -0.165 176.131 176.300 -0.006 0.000 1.161 34 D CA 1.564 55.550 54.000 -0.024 0.000 0.876 34 D CB 1.426 42.196 40.800 -0.050 0.000 1.160 34 D HN -0.475 7.802 8.370 -0.071 0.050 0.459 35 T N 5.517 120.070 114.554 -0.000 0.000 4.458 35 T HA -0.419 3.927 4.350 -0.007 0.000 0.317 35 T C -0.378 174.324 174.700 0.002 0.000 0.916 35 T CA 0.811 62.907 62.100 -0.006 0.000 2.068 35 T CB -0.902 67.956 68.868 -0.017 0.000 1.908 35 T HN 0.664 8.905 8.240 0.002 0.000 0.934 36 G N -1.807 107.010 108.800 0.028 0.000 2.184 36 G HA2 -0.480 3.680 3.960 0.071 0.000 0.264 36 G HA3 -0.480 3.493 3.960 0.023 0.000 0.264 36 G C -0.663 174.272 174.900 0.059 0.000 0.975 36 G CA 0.333 45.460 45.100 0.045 0.000 0.642 36 G HN -0.246 8.048 8.290 0.039 0.019 0.536 37 T N 2.307 116.888 114.554 0.046 0.000 2.824 37 T HA 0.178 4.567 4.350 0.065 0.000 0.280 37 T C -0.919 173.818 174.700 0.062 0.000 0.995 37 T CA 0.017 62.147 62.100 0.049 0.000 1.009 37 T CB 2.000 70.878 68.868 0.016 0.000 0.955 37 T HN -0.250 7.798 8.240 0.028 0.209 0.452 38 V N 7.299 127.275 119.914 0.102 0.000 2.326 38 V HA -0.144 4.122 4.120 0.066 -0.106 0.249 38 V C -0.917 175.174 176.094 -0.004 0.000 1.114 38 V CA 0.164 62.528 62.300 0.105 0.000 1.028 38 V CB -0.362 31.627 31.823 0.276 0.000 1.170 38 V HN 0.456 8.713 8.190 0.111 0.000 0.494 39 L N 8.397 129.569 121.223 -0.085 0.000 2.257 39 L HA 0.235 4.543 4.340 -0.053 0.000 0.290 39 L C -2.028 174.753 176.870 -0.148 0.000 1.044 39 L CA -0.654 54.131 54.840 -0.091 0.000 0.810 39 L CB 1.680 43.691 42.059 -0.080 0.000 1.193 39 L HN 0.919 8.989 8.230 -0.122 0.086 0.425 40 c N 8.184 126.721 118.600 -0.106 0.000 2.303 40 c HA 0.511 5.134 4.570 -0.184 -0.163 0.326 40 c C -1.044 172.991 174.090 -0.091 0.000 1.285 40 c CA -1.071 55.185 56.329 -0.121 0.000 1.675 40 c CB 0.745 43.208 42.510 -0.080 0.000 2.289 40 c HN 0.570 8.760 8.230 -0.066 0.000 0.512 41 D N 5.003 125.341 120.400 -0.103 0.000 2.575 41 D HA 0.359 4.962 4.640 -0.063 0.000 0.236 41 D C -1.938 174.319 176.300 -0.072 0.000 1.075 41 D CA -1.281 52.672 54.000 -0.078 0.000 0.860 41 D CB 4.091 44.844 40.800 -0.079 0.000 1.475 41 D HN 0.136 8.427 8.370 -0.132 0.000 0.474 42 D N -0.116 120.251 120.400 -0.055 0.000 2.378 42 D HA -0.141 4.469 4.640 -0.050 0.000 0.238 42 D C 0.182 176.451 176.300 -0.052 0.000 1.180 42 D CA 0.442 54.413 54.000 -0.049 0.000 0.895 42 D CB 0.530 41.307 40.800 -0.039 0.000 1.192 42 D HN 0.120 8.462 8.370 -0.048 0.000 0.438 43 I N 0.715 121.256 120.570 -0.049 0.000 2.278 43 I HA 0.071 4.210 4.170 -0.052 0.000 0.296 43 I C -0.802 175.292 176.117 -0.038 0.000 1.121 43 I CA -0.362 60.910 61.300 -0.047 0.000 1.267 43 I CB -0.788 37.184 38.000 -0.047 0.000 1.447 43 I HN -0.434 7.748 8.210 -0.047 0.000 0.509 44 I N 3.382 123.931 120.570 -0.036 0.000 2.301 44 I HA 0.247 4.401 4.170 -0.026 0.000 0.292 44 I C -0.967 175.135 176.117 -0.026 0.000 1.046 44 I CA -0.787 60.495 61.300 -0.029 0.000 1.282 44 I CB -0.782 37.201 38.000 -0.028 0.000 1.409 44 I HN -0.360 7.825 8.210 -0.040 0.000 0.484 45 c N 6.797 125.384 118.600 -0.022 0.000 2.396 45 c HA 0.211 4.769 4.570 -0.020 0.000 0.359 45 c C 0.342 174.424 174.090 -0.014 0.000 1.307 45 c CA -1.019 55.299 56.329 -0.018 0.000 2.392 45 c CB 0.096 42.597 42.510 -0.016 0.000 2.245 45 c HN 0.117 8.335 8.230 -0.021 0.000 0.615 46 E N 1.529 121.722 120.200 -0.012 0.000 2.458 46 E HA -0.192 4.151 4.350 -0.011 0.000 0.264 46 E C -1.035 175.560 176.600 -0.007 0.000 1.097 46 E CA 1.239 57.633 56.400 -0.010 0.000 0.973 46 E CB 0.578 30.274 29.700 -0.008 0.000 0.963 46 E HN 0.149 8.502 8.360 -0.012 0.000 0.451 47 D N -2.557 117.840 120.400 -0.006 0.000 3.250 47 D HA 0.111 4.749 4.640 -0.003 0.000 0.360 47 D C -1.863 174.435 176.300 -0.004 0.000 1.486 47 D CA -0.529 53.468 54.000 -0.005 0.000 0.835 47 D CB 0.551 41.348 40.800 -0.005 0.000 1.444 47 D HN -0.241 8.125 8.370 -0.007 0.000 0.513 48 V N -0.491 119.421 119.914 -0.003 0.000 3.610 48 V HA 0.087 4.205 4.120 -0.003 0.000 0.285 48 V C 0.300 176.392 176.094 -0.004 0.000 1.012 48 V CA -0.497 61.801 62.300 -0.003 0.000 0.975 48 V CB 1.409 33.231 31.823 -0.002 0.000 1.247 48 V HN 0.059 8.247 8.190 -0.003 0.000 0.424 49 K N -0.163 120.234 120.400 -0.004 0.000 2.386 49 K HA 0.029 4.345 4.320 -0.005 0.000 0.237 49 K C 0.692 177.289 176.600 -0.004 0.000 1.122 49 K CA 0.408 56.692 56.287 -0.004 0.000 0.838 49 K CB -0.235 32.262 32.500 -0.004 0.000 1.364 49 K HN -0.037 8.211 8.250 -0.003 0.000 0.440 50 D N 0.522 120.921 120.400 -0.003 0.000 2.205 50 D HA -0.173 4.465 4.640 -0.003 0.000 0.190 50 D C 0.555 176.854 176.300 -0.002 0.000 1.002 50 D CA 1.459 55.458 54.000 -0.003 0.000 0.848 50 D CB 0.114 40.913 40.800 -0.002 0.000 0.975 50 D HN -0.002 8.366 8.370 -0.003 0.000 0.449 51 c N -4.374 114.225 118.600 -0.002 0.000 0.168 51 c HA -0.388 4.182 4.570 -0.001 0.000 0.017 51 c C 0.155 174.244 174.090 -0.001 0.000 0.171 51 c CA 1.132 57.461 56.329 -0.001 0.000 0.499 51 c CB -0.126 42.383 42.510 -0.002 0.000 3.212 51 c HN -0.006 8.223 8.230 -0.002 0.000 1.118 52 L N -0.601 120.622 121.223 -0.001 0.000 3.099 52 L HA 0.184 4.524 4.340 -0.001 0.000 0.165 52 L C -0.379 176.491 176.870 -0.001 0.000 1.151 52 L CA 1.152 55.992 54.840 -0.000 0.000 0.878 52 L CB 1.109 43.168 42.059 0.001 0.000 1.615 52 L HN 0.487 8.717 8.230 -0.000 0.000 0.545 53 S N -1.932 113.768 115.700 -0.000 0.000 2.546 53 S HA 0.327 4.796 4.470 -0.002 0.000 0.274 53 S C -2.577 172.023 174.600 -0.001 0.000 1.121 53 S CA -2.463 55.737 58.200 -0.001 0.000 0.887 53 S CB 1.236 64.437 63.200 0.000 0.000 1.094 53 S HN -0.390 7.920 8.310 0.001 0.000 0.474 54 P HA 0.192 4.706 4.420 -0.003 -0.096 0.276 54 P C -1.855 175.444 177.300 -0.001 0.000 1.235 54 P CA -0.183 62.915 63.100 -0.003 0.000 0.772 54 P CB 0.831 32.527 31.700 -0.006 0.000 0.871 55 E N 1.900 122.100 120.200 0.001 0.000 2.321 55 E HA 0.190 4.542 4.350 0.002 0.000 0.278 55 E C -2.125 174.478 176.600 0.006 0.000 0.902 55 E CA -1.076 55.326 56.400 0.004 0.000 0.758 55 E CB 4.005 33.711 29.700 0.009 0.000 1.213 55 E HN -0.098 8.202 8.360 0.001 0.060 0.426 56 I N 3.743 124.315 120.570 0.004 0.000 2.325 56 I HA 0.187 4.357 4.170 -0.001 0.000 0.291 56 I C -1.977 174.155 176.117 0.024 0.000 1.019 56 I CA -3.777 57.524 61.300 0.000 0.000 1.302 56 I CB 2.102 40.089 38.000 -0.021 0.000 1.401 56 I HN 0.221 8.432 8.210 0.002 0.000 0.485 57 P HA 0.161 4.637 4.420 0.093 0.000 0.280 57 P C -1.057 176.348 177.300 0.175 0.000 1.300 57 P CA -0.574 62.581 63.100 0.093 0.000 0.785 57 P CB -0.117 31.632 31.700 0.081 0.000 0.874 58 F N 5.462 125.411 119.950 -0.002 0.000 2.460 58 F HA -0.492 4.034 4.527 -0.002 0.000 0.688 58 F C -1.447 174.352 175.800 -0.002 0.000 0.682 58 F CA 1.951 59.949 58.000 -0.002 0.000 1.045 58 F CB -1.049 37.950 39.000 -0.002 0.000 1.488 58 F HN 0.069 8.493 8.300 0.205 0.000 0.263 59 G N 0.716 109.034 108.800 -0.802 0.000 2.738 59 G HA2 0.210 3.901 3.960 -0.449 0.000 0.281 59 G HA3 0.210 3.451 3.960 -1.199 0.000 0.281 59 G C -2.239 172.417 174.900 -0.407 0.000 1.527 59 G CA 0.080 44.711 45.100 -0.783 0.000 1.132 59 G HN -0.092 7.836 8.290 -0.603 0.000 0.569 60 E N 3.594 123.674 120.200 -0.200 0.000 2.646 60 E HA 0.290 4.577 4.350 -0.105 0.000 0.181 60 E C -1.487 175.061 176.600 -0.088 0.000 0.715 60 E CA -0.955 55.382 56.400 -0.105 0.000 1.031 60 E CB 1.798 31.471 29.700 -0.045 0.000 1.878 60 E HN -0.093 8.166 8.360 -0.169 0.000 0.370 61 c N -2.034 116.533 118.600 -0.056 0.000 3.486 61 c HA 0.353 4.889 4.570 -0.057 0.000 0.264 61 c C -1.122 172.945 174.090 -0.039 0.000 1.756 61 c CA 0.113 56.412 56.329 -0.049 0.000 1.764 61 c CB -0.138 42.346 42.510 -0.043 0.000 3.238 61 c HN 0.347 8.551 8.230 -0.042 0.000 0.524 62 c N 0.203 118.783 118.600 -0.034 0.000 2.978 62 c HA 0.728 5.553 4.570 -0.029 -0.272 0.274 62 c C -1.769 172.308 174.090 -0.023 0.000 1.087 62 c CA -3.045 53.268 56.329 -0.026 0.000 1.453 62 c CB 0.147 42.645 42.510 -0.019 0.000 1.838 62 c HN -0.387 7.822 8.230 -0.036 0.000 0.470 63 P HA 0.045 4.453 4.420 -0.020 0.000 0.232 63 P C -1.887 175.404 177.300 -0.015 0.000 1.738 63 P CA -0.130 62.958 63.100 -0.021 0.000 0.948 63 P CB -2.138 29.547 31.700 -0.025 0.000 1.943 64 I N -4.300 116.263 120.570 -0.012 0.000 3.354 64 I HA 0.436 4.601 4.170 -0.008 0.000 0.316 64 I C -2.228 173.887 176.117 -0.003 0.000 1.182 64 I CA -2.219 59.076 61.300 -0.008 0.000 0.942 64 I CB 3.257 41.251 38.000 -0.011 0.000 1.299 64 I HN -0.230 7.892 8.210 -0.011 0.081 0.473 65 c N -1.576 117.023 118.600 -0.002 0.000 2.265 65 c HA 0.650 5.222 4.570 0.003 0.000 0.332 65 c C -1.305 172.785 174.090 0.000 0.000 1.248 65 c CA -3.829 52.501 56.329 0.001 0.000 1.727 65 c CB -1.665 40.846 42.510 0.001 0.000 2.348 65 c HN 0.507 8.735 8.230 -0.004 0.000 0.519 66 P HA 0.021 4.441 4.420 -0.000 0.000 0.274 66 P C -1.014 176.287 177.300 0.002 0.000 1.256 66 P CA -0.730 62.371 63.100 0.002 0.000 0.795 66 P CB 0.903 32.606 31.700 0.005 0.000 1.038 67 A N -0.684 122.137 122.820 0.001 0.000 2.582 67 A HA 0.054 4.374 4.320 0.001 0.000 0.336 67 A C -1.290 176.295 177.584 0.002 0.000 1.445 67 A CA -0.664 51.373 52.037 0.001 0.000 0.997 67 A CB -0.527 18.473 19.000 -0.001 0.000 1.148 67 A HN 0.240 8.391 8.150 0.001 0.000 0.514 68 D N 2.448 122.850 120.400 0.003 0.000 1.671 68 D HA -0.078 4.563 4.640 0.002 0.000 0.578 68 D C -1.348 174.954 176.300 0.004 0.000 1.050 68 D CA 0.933 54.935 54.000 0.003 0.000 1.185 68 D CB 1.391 42.194 40.800 0.005 0.000 2.086 68 D HN 0.300 8.672 8.370 0.003 0.000 0.429 69 L N 0.071 121.297 121.223 0.005 0.000 2.276 69 L HA 0.282 4.625 4.340 0.004 0.000 0.286 69 L C 0.170 177.043 176.870 0.004 0.000 1.061 69 L CA -0.183 54.660 54.840 0.005 0.000 0.807 69 L CB 0.548 42.611 42.059 0.008 0.000 1.177 69 L HN -0.591 7.642 8.230 0.006 0.000 0.429 70 A N 2.705 125.527 122.820 0.003 0.000 2.301 70 A HA -0.239 4.082 4.320 0.002 0.000 0.283 70 A C -1.147 176.439 177.584 0.002 0.000 1.419 70 A CA 0.355 52.394 52.037 0.003 0.000 0.730 70 A CB -1.139 17.863 19.000 0.003 0.000 1.161 70 A HN 0.463 8.615 8.150 0.003 0.000 0.356 71 A N -0.384 122.437 122.820 0.001 0.000 2.320 71 A HA 0.242 4.562 4.320 0.001 0.000 0.334 71 A C -0.348 177.237 177.584 0.000 0.000 1.147 71 A CA -0.345 51.692 52.037 0.001 0.000 0.820 71 A CB 1.430 20.430 19.000 0.001 0.000 1.218 71 A HN -0.063 8.087 8.150 0.001 0.000 0.482 72 A N 1.579 124.399 122.820 0.000 0.000 2.269 72 A HA 0.197 4.517 4.320 0.000 0.000 0.319 72 A C 0.458 178.042 177.584 -0.000 0.000 1.110 72 A CA -0.280 51.757 52.037 -0.000 0.000 0.847 72 A CB 0.404 19.404 19.000 -0.000 0.000 1.161 72 A HN 0.420 8.570 8.150 -0.000 0.000 0.497 73 A N 0.000 122.820 122.820 -0.000 0.000 2.254 73 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 73 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 73 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 73 A HN 0.000 8.150 8.150 -0.000 0.000 0.486