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 2kea_1_A DATA FIRST_RESID 220 DATA SEQUENCE GPFCGRARVH TDFTPSPYDT DSLKIKKGDI IDIICKTPMG MWTGMLNNKV DATA SEQUENCE GNFKFIYVDV ISE 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 220 G HA2 0.000 nan 3.960 nan 0.000 0.244 220 G HA3 0.000 3.853 3.960 -0.178 0.000 0.244 220 G C 0.000 174.751 174.900 -0.248 0.000 0.946 220 G CA 0.000 44.994 45.100 -0.176 0.000 0.502 221 P HA 0.079 4.501 4.420 0.002 0.000 0.268 221 P C -1.321 175.891 177.300 -0.146 0.000 1.205 221 P CA -0.330 62.724 63.100 -0.076 0.000 0.771 221 P CB 0.631 32.322 31.700 -0.014 0.000 0.858 222 F N 1.658 121.588 119.950 -0.034 0.000 2.464 222 F HA 0.021 4.532 4.527 -0.027 0.000 0.353 222 F C -0.171 175.610 175.800 -0.030 0.000 1.191 222 F CA -0.605 57.372 58.000 -0.038 0.000 1.147 222 F CB -0.336 38.629 39.000 -0.059 0.000 1.294 222 F HN 0.101 8.588 8.300 0.312 0.000 0.583 223 C N 4.703 124.054 119.300 0.086 0.000 2.349 223 C HA 0.466 5.334 4.460 0.085 -0.357 0.348 223 C C 0.510 175.555 174.990 0.092 0.000 1.223 223 C CA -1.069 57.994 59.018 0.075 0.000 1.746 223 C CB 0.407 28.168 27.740 0.035 0.000 2.360 223 C HN 0.060 8.296 8.230 0.010 0.000 0.533 224 G N 5.744 114.607 108.800 0.106 0.000 2.568 224 G HA2 0.372 4.394 3.960 0.104 0.000 0.293 224 G HA3 0.372 4.401 3.960 0.115 0.000 0.293 224 G C -2.219 172.752 174.900 0.117 0.000 1.347 224 G CA -0.663 44.504 45.100 0.112 0.000 1.039 224 G HN -0.186 8.169 8.290 0.108 0.000 0.523 225 R N -2.104 118.472 120.500 0.127 0.000 2.337 225 R HA 0.387 4.784 4.340 0.095 0.000 0.319 225 R C -2.013 174.381 176.300 0.155 0.000 0.954 225 R CA -1.910 54.259 56.100 0.115 0.000 0.840 225 R CB 0.929 31.282 30.300 0.088 0.000 1.164 225 R HN 0.231 8.580 8.270 0.132 0.000 0.472 226 A N 4.969 127.878 122.820 0.148 0.000 2.291 226 A HA 0.738 5.363 4.320 0.214 -0.177 0.311 226 A C -2.213 175.425 177.584 0.090 0.000 1.224 226 A CA -1.760 50.382 52.037 0.174 0.000 0.821 226 A CB 3.124 22.278 19.000 0.257 0.000 1.172 226 A HN 0.743 8.957 8.150 0.107 0.000 0.494 227 R N 6.251 126.818 120.500 0.110 0.000 2.198 227 R HA 0.594 5.127 4.340 0.050 -0.163 0.339 227 R C -1.109 175.248 176.300 0.095 0.000 1.020 227 R CA -1.560 54.592 56.100 0.085 0.000 0.864 227 R CB 2.380 32.738 30.300 0.096 0.000 1.105 227 R HN 0.498 8.854 8.270 0.144 0.000 0.463 228 V N 7.659 127.596 119.914 0.038 0.000 2.415 228 V HA -0.003 4.219 4.120 -0.019 -0.114 0.267 228 V C -1.407 174.703 176.094 0.026 0.000 1.042 228 V CA -0.686 61.615 62.300 0.001 0.000 1.000 228 V CB 1.101 32.911 31.823 -0.022 0.000 1.015 228 V HN 0.077 8.275 8.190 0.014 0.000 0.478 229 H N 7.654 126.763 119.070 0.066 0.000 2.520 229 H HA 0.384 4.961 4.556 0.035 0.000 0.279 229 H C 0.310 175.665 175.328 0.045 0.000 0.990 229 H CA -0.091 55.986 56.048 0.049 0.000 1.288 229 H CB 0.601 30.391 29.762 0.048 0.000 1.446 229 H HN 0.496 8.640 8.280 -0.226 0.000 0.538 230 T N 3.247 117.655 114.554 -0.242 0.000 2.791 230 T HA 0.077 4.420 4.350 -0.012 0.000 0.288 230 T C -0.810 173.787 174.700 -0.171 0.000 0.999 230 T CA -0.500 61.528 62.100 -0.121 0.000 0.952 230 T CB 1.388 70.216 68.868 -0.065 0.000 0.938 230 T HN -0.482 7.436 8.240 -0.537 0.000 0.444 231 D N 5.025 125.352 120.400 -0.121 0.000 2.399 231 D HA -0.233 4.456 4.640 -0.069 -0.091 0.241 231 D C -1.552 174.657 176.300 -0.151 0.000 1.133 231 D CA 0.285 54.222 54.000 -0.105 0.000 0.890 231 D CB 0.844 41.599 40.800 -0.075 0.000 1.201 231 D HN 0.244 8.566 8.370 -0.080 0.000 0.432 232 F N 2.529 122.315 119.950 -0.274 0.000 2.588 232 F HA 0.193 4.511 4.527 -0.348 0.000 0.318 232 F C -2.697 173.020 175.800 -0.139 0.000 1.155 232 F CA -0.231 57.592 58.000 -0.294 0.000 0.967 232 F CB 3.597 42.380 39.000 -0.362 0.000 1.236 232 F HN 0.424 8.715 8.300 -0.016 0.000 0.455 233 T N 6.926 120.996 114.554 -0.806 0.000 2.928 233 T HA 0.351 4.334 4.350 -0.612 0.000 0.296 233 T C -1.868 172.361 174.700 -0.784 0.000 1.000 233 T CA -4.233 57.465 62.100 -0.670 0.000 0.989 233 T CB 2.194 70.870 68.868 -0.320 0.000 1.005 233 T HN -0.001 7.802 8.240 -0.729 0.000 0.442 234 P HA 0.252 4.456 4.420 -0.361 0.000 0.332 234 P C -1.451 175.731 177.300 -0.197 0.000 1.298 234 P CA -0.974 61.900 63.100 -0.377 0.000 0.755 234 P CB 1.109 32.662 31.700 -0.246 0.000 1.465 235 S N -0.029 115.615 115.700 -0.094 0.000 2.516 235 S HA 0.132 4.580 4.470 -0.038 0.000 0.282 235 S C -0.695 173.862 174.600 -0.072 0.000 1.286 235 S CA -1.101 57.077 58.200 -0.036 0.000 1.066 235 S CB -0.791 62.431 63.200 0.036 0.000 0.884 235 S HN -0.046 8.225 8.310 -0.064 0.000 0.491 236 P HA -0.169 4.104 4.420 -0.246 0.000 0.217 236 P C -0.738 176.339 177.300 -0.371 0.000 1.148 236 P CA 1.444 64.358 63.100 -0.310 0.000 0.828 236 P CB 0.262 31.677 31.700 -0.476 0.000 0.783 237 Y N -5.653 114.631 120.300 -0.026 0.000 2.496 237 Y HA -0.027 4.516 4.550 -0.013 0.000 0.313 237 Y C -0.848 175.047 175.900 -0.009 0.000 1.184 237 Y CA -0.993 57.098 58.100 -0.015 0.000 1.275 237 Y CB -0.998 37.455 38.460 -0.012 0.000 1.103 237 Y HN -0.542 7.710 8.280 0.003 0.030 0.513 238 D N -0.311 120.124 120.400 0.058 0.000 2.392 238 D HA 0.162 4.845 4.640 0.070 0.000 0.228 238 D C 0.036 176.353 176.300 0.029 0.000 1.074 238 D CA -0.424 53.605 54.000 0.049 0.000 0.838 238 D CB 1.523 42.344 40.800 0.034 0.000 1.067 238 D HN -0.544 7.632 8.370 -0.010 0.188 0.511 239 T N 5.996 120.575 114.554 0.042 0.000 2.812 239 T HA -0.142 4.223 4.350 0.024 0.000 0.264 239 T C 0.585 175.311 174.700 0.044 0.000 1.042 239 T CA 2.340 64.462 62.100 0.036 0.000 1.140 239 T CB 0.251 69.143 68.868 0.041 0.000 0.870 239 T HN 0.348 8.620 8.240 0.053 0.000 0.445 240 D N 0.307 120.740 120.400 0.055 0.000 2.106 240 D HA -0.207 4.475 4.640 0.070 0.000 0.194 240 D C 0.188 176.542 176.300 0.091 0.000 0.988 240 D CA 2.640 56.683 54.000 0.072 0.000 0.845 240 D CB 0.419 41.264 40.800 0.076 0.000 0.990 240 D HN 0.152 8.555 8.370 0.054 0.000 0.448 241 S N -0.830 114.929 115.700 0.099 0.000 2.554 241 S HA -0.341 4.385 4.470 0.194 -0.140 0.290 241 S C -0.558 174.107 174.600 0.109 0.000 1.309 241 S CA 2.223 60.505 58.200 0.137 0.000 1.047 241 S CB 0.400 63.673 63.200 0.122 0.000 0.828 241 S HN -0.480 8.129 8.310 0.087 -0.246 0.509 242 L N 3.444 124.770 121.223 0.173 0.000 2.282 242 L HA 0.152 4.534 4.340 0.071 0.000 0.288 242 L C -0.828 176.094 176.870 0.086 0.000 1.033 242 L CA -1.283 53.633 54.840 0.127 0.000 0.807 242 L CB 2.286 44.451 42.059 0.178 0.000 1.209 242 L HN -0.048 8.344 8.230 0.269 0.000 0.423 243 K N 7.369 127.764 120.400 -0.008 0.000 2.292 243 K HA -0.005 4.341 4.320 -0.138 -0.109 0.290 243 K C -0.657 175.927 176.600 -0.027 0.000 1.083 243 K CA -1.103 55.142 56.287 -0.071 0.000 0.918 243 K CB -1.058 31.377 32.500 -0.107 0.000 1.089 243 K HN 0.228 8.470 8.250 -0.013 0.000 0.473 244 I N 2.271 122.853 120.570 0.020 0.000 2.353 244 I HA 0.247 4.404 4.170 -0.022 0.000 0.293 244 I C -1.609 174.498 176.117 -0.015 0.000 0.992 244 I CA -0.809 60.501 61.300 0.016 0.000 1.268 244 I CB 1.643 39.687 38.000 0.073 0.000 1.387 244 I HN 0.028 8.271 8.210 0.056 0.000 0.478 245 K N 7.130 127.512 120.400 -0.031 0.000 2.449 245 K HA 0.209 4.503 4.320 -0.043 0.000 0.257 245 K C -1.234 175.351 176.600 -0.025 0.000 0.989 245 K CA -2.585 53.681 56.287 -0.036 0.000 0.916 245 K CB 1.431 33.908 32.500 -0.038 0.000 1.136 245 K HN 0.426 8.655 8.250 -0.035 0.000 0.439 246 K N 5.290 125.676 120.400 -0.023 0.000 2.476 246 K HA -0.476 3.988 4.320 -0.002 -0.146 0.273 246 K C 0.741 177.345 176.600 0.007 0.000 1.056 246 K CA 1.384 57.669 56.287 -0.004 0.000 1.150 246 K CB -1.361 31.141 32.500 0.003 0.000 0.838 246 K HN 0.653 8.883 8.250 -0.034 0.000 0.486 247 G N 4.754 113.566 108.800 0.019 0.000 2.211 247 G HA2 -0.394 3.584 3.960 0.030 0.000 0.201 247 G HA3 -0.394 3.573 3.960 0.012 0.000 0.201 247 G C -0.757 174.149 174.900 0.009 0.000 0.997 247 G CA -0.338 44.773 45.100 0.019 0.000 0.652 247 G HN 0.861 9.167 8.290 0.027 0.000 0.500 248 D N 1.080 121.479 120.400 -0.001 0.000 2.387 248 D HA 0.333 4.968 4.640 -0.007 0.000 0.255 248 D C -1.364 174.929 176.300 -0.011 0.000 1.081 248 D CA -0.473 53.520 54.000 -0.012 0.000 0.994 248 D CB 2.627 43.410 40.800 -0.028 0.000 1.127 248 D HN -0.371 7.937 8.370 -0.004 0.060 0.513 249 I N 0.305 120.865 120.570 -0.016 0.000 2.355 249 I HA 0.386 4.706 4.170 -0.002 -0.151 0.288 249 I C -0.185 175.907 176.117 -0.042 0.000 0.999 249 I CA -1.918 59.375 61.300 -0.012 0.000 1.163 249 I CB 0.248 38.252 38.000 0.006 0.000 1.316 249 I HN 0.228 8.427 8.210 -0.018 0.000 0.454 250 I N 7.840 128.365 120.570 -0.075 0.000 2.353 250 I HA 0.188 4.392 4.170 -0.131 -0.112 0.293 250 I C -0.813 175.270 176.117 -0.056 0.000 0.992 250 I CA -1.036 60.175 61.300 -0.147 0.000 1.268 250 I CB 1.689 39.441 38.000 -0.414 0.000 1.387 250 I HN 1.186 9.254 8.210 -0.057 0.108 0.478 251 D N 4.330 124.714 120.400 -0.026 0.000 2.225 251 D HA 0.454 5.290 4.640 0.060 -0.160 0.249 251 D C -0.772 175.588 176.300 0.100 0.000 1.052 251 D CA -1.538 52.486 54.000 0.041 0.000 0.909 251 D CB 1.840 42.660 40.800 0.033 0.000 1.186 251 D HN -0.077 8.266 8.370 -0.046 0.000 0.431 252 I N -1.763 118.896 120.570 0.149 0.000 2.404 252 I HA 0.135 4.503 4.170 0.330 0.000 0.293 252 I C -0.576 175.621 176.117 0.133 0.000 0.992 252 I CA -0.810 60.623 61.300 0.222 0.000 1.149 252 I CB 2.241 40.388 38.000 0.244 0.000 1.315 252 I HN -0.465 7.817 8.210 0.120 0.000 0.446 253 I N 5.251 125.901 120.570 0.134 0.000 4.032 253 I HA 0.286 4.497 4.170 0.069 0.000 0.313 253 I C -0.116 176.017 176.117 0.027 0.000 1.272 253 I CA -0.754 60.593 61.300 0.078 0.000 1.307 253 I CB 0.487 38.538 38.000 0.083 0.000 1.155 253 I HN 0.379 8.709 8.210 0.201 0.000 0.431 254 C N 0.762 120.057 119.300 -0.008 0.000 2.782 254 C HA 0.133 4.508 4.460 -0.142 0.000 0.328 254 C C -2.470 172.279 174.990 -0.402 0.000 1.145 254 C CA -1.191 57.748 59.018 -0.131 0.000 1.358 254 C CB 2.592 30.300 27.740 -0.053 0.000 1.841 254 C HN -0.478 7.791 8.230 0.066 0.000 0.477 255 K N 5.973 125.988 120.400 -0.642 0.000 2.397 255 K HA 0.297 3.177 4.320 -2.400 0.000 0.253 255 K C -1.648 174.484 176.600 -0.779 0.000 0.932 255 K CA -0.561 54.912 56.287 -1.356 0.000 0.795 255 K CB 2.331 34.001 32.500 -1.384 0.000 1.159 255 K HN 0.059 8.046 8.250 -0.437 0.000 0.424 256 T N 2.241 116.426 114.554 -0.614 0.000 3.032 256 T HA 0.342 4.571 4.350 -0.201 0.000 0.312 256 T C -1.472 173.264 174.700 0.060 0.000 1.078 256 T CA -3.467 58.544 62.100 -0.147 0.000 1.028 256 T CB 1.040 69.884 68.868 -0.040 0.000 1.091 256 T HN -0.152 7.479 8.240 -1.015 0.000 0.457 257 P HA 0.276 4.607 4.420 -0.149 0.000 0.249 257 P C -0.769 176.566 177.300 0.059 0.000 1.241 257 P CA 1.132 64.212 63.100 -0.034 0.000 0.781 257 P CB 0.020 31.693 31.700 -0.045 0.000 1.088 258 M N -2.274 117.371 119.600 0.074 0.000 2.486 258 M HA -0.001 4.517 4.480 0.062 0.000 0.264 258 M C -0.100 176.267 176.300 0.112 0.000 1.125 258 M CA 0.892 56.237 55.300 0.075 0.000 1.144 258 M CB 1.495 34.120 32.600 0.042 0.000 1.353 258 M HN -0.374 7.841 8.290 0.062 0.112 0.466 259 G N -2.784 106.122 108.800 0.178 0.000 2.529 259 G HA2 0.111 4.150 3.960 0.131 0.000 0.238 259 G HA3 0.111 4.121 3.960 0.083 0.000 0.238 259 G C -2.328 172.691 174.900 0.200 0.000 1.207 259 G CA -0.296 44.897 45.100 0.155 0.000 0.928 259 G HN -0.872 7.542 8.290 0.207 0.000 0.495 260 M N -0.817 118.809 119.600 0.042 0.000 2.232 260 M HA -0.155 4.188 4.480 -0.227 0.000 0.321 260 M C -0.938 175.420 176.300 0.096 0.000 1.101 260 M CA 1.840 57.094 55.300 -0.075 0.000 1.181 260 M CB 1.042 33.574 32.600 -0.114 0.000 1.432 260 M HN -0.074 8.223 8.290 0.012 0.000 0.457 261 W N -1.406 119.634 121.300 -0.434 0.000 2.639 261 W HA 0.305 4.832 4.660 -0.222 0.000 0.347 261 W C -0.714 175.638 176.519 -0.278 0.000 1.067 261 W CA -2.845 54.244 57.345 -0.427 0.000 1.218 261 W CB 2.241 31.339 29.460 -0.604 0.000 1.393 261 W HN 0.736 8.459 8.180 -0.595 0.100 0.557 262 T N 3.340 118.015 114.554 0.201 0.000 2.728 262 T HA 0.391 5.066 4.350 0.287 -0.153 0.296 262 T C -0.376 174.577 174.700 0.423 0.000 0.940 262 T CA 0.456 62.715 62.100 0.265 0.000 1.013 262 T CB 0.190 69.150 68.868 0.152 0.000 0.912 262 T HN -0.032 8.296 8.240 0.146 0.000 0.484 263 G N 4.350 113.483 108.800 0.555 0.000 2.921 263 G HA2 0.915 5.115 3.960 0.338 0.000 0.291 263 G HA3 0.915 5.211 3.960 0.523 -0.022 0.291 263 G C -3.202 171.813 174.900 0.192 0.000 1.370 263 G CA -0.817 44.540 45.100 0.427 0.000 0.847 263 G HN 0.709 9.325 8.290 0.544 0.000 0.532 264 M N -2.211 117.430 119.600 0.070 0.000 2.446 264 M HA 0.897 5.615 4.480 0.051 -0.208 0.294 264 M C -2.230 174.052 176.300 -0.030 0.000 1.158 264 M CA -0.374 54.944 55.300 0.031 0.000 0.899 264 M CB 5.228 37.851 32.600 0.039 0.000 1.687 264 M HN 0.495 8.807 8.290 0.037 0.000 0.455 265 L N 0.484 121.693 121.223 -0.024 0.000 2.543 265 L HA 0.441 4.754 4.340 -0.045 0.000 0.265 265 L C -1.245 175.612 176.870 -0.022 0.000 0.945 265 L CA 0.123 54.938 54.840 -0.041 0.000 0.869 265 L CB 3.313 45.330 42.059 -0.069 0.000 1.294 265 L HN 0.694 8.923 8.230 -0.001 0.000 0.405 266 N N 7.326 126.014 118.700 -0.020 0.000 2.747 266 N HA -0.416 4.316 4.740 -0.014 0.000 0.249 266 N C -0.591 174.915 175.510 -0.007 0.000 1.107 266 N CA 1.341 54.382 53.050 -0.015 0.000 0.707 266 N CB -1.173 37.303 38.487 -0.019 0.000 1.054 266 N HN 1.001 9.367 8.380 -0.023 0.000 0.555 267 N N -9.915 108.783 118.700 -0.003 0.000 2.900 267 N HA -0.491 4.253 4.740 0.007 0.000 0.240 267 N C -1.639 173.877 175.510 0.010 0.000 0.953 267 N CA 1.932 54.984 53.050 0.004 0.000 0.950 267 N CB -0.913 37.576 38.487 0.003 0.000 1.102 267 N HN 0.304 8.660 8.380 -0.005 0.020 0.593 268 K N 0.892 121.298 120.400 0.010 0.000 2.227 268 K HA 0.123 4.455 4.320 0.019 0.000 0.280 268 K C -1.608 175.014 176.600 0.036 0.000 1.041 268 K CA -0.569 55.729 56.287 0.019 0.000 0.905 268 K CB 1.383 33.890 32.500 0.011 0.000 1.068 268 K HN -0.506 7.531 8.250 0.003 0.215 0.470 269 V N 6.361 126.303 119.914 0.048 0.000 2.546 269 V HA 0.437 4.772 4.120 0.083 -0.165 0.284 269 V C -0.696 175.454 176.094 0.093 0.000 1.050 269 V CA -1.005 61.339 62.300 0.074 0.000 0.981 269 V CB 1.704 33.567 31.823 0.068 0.000 0.990 269 V HN 0.329 8.543 8.190 0.040 0.000 0.474 270 G N 7.622 116.506 108.800 0.140 0.000 2.490 270 G HA2 0.275 4.356 3.960 0.135 0.000 0.308 270 G HA3 0.275 4.381 3.960 0.151 -0.056 0.308 270 G C -3.235 171.816 174.900 0.252 0.000 1.286 270 G CA 0.092 45.290 45.100 0.164 0.000 0.825 270 G HN 0.527 8.917 8.290 0.167 0.000 0.479 271 N N -1.023 117.836 118.700 0.266 0.000 2.459 271 N HA 0.982 6.079 4.740 0.325 -0.162 0.288 271 N C -1.455 174.328 175.510 0.456 0.000 1.186 271 N CA -1.840 51.393 53.050 0.305 0.000 0.917 271 N CB 3.613 42.212 38.487 0.187 0.000 1.219 271 N HN -0.414 8.101 8.380 0.224 0.000 0.525 272 F N -5.263 114.786 119.950 0.165 0.000 2.708 272 F HA 0.441 5.067 4.527 0.166 0.000 0.309 272 F C -2.702 173.080 175.800 -0.031 0.000 1.120 272 F CA -0.796 57.277 58.000 0.122 0.000 0.978 272 F CB 2.398 41.494 39.000 0.160 0.000 1.283 272 F HN 0.208 8.534 8.300 0.043 0.000 0.439 273 K N 3.245 123.500 120.400 -0.241 0.000 2.234 273 K HA 0.280 4.243 4.320 -0.595 0.000 0.277 273 K C 0.450 176.661 176.600 -0.649 0.000 1.038 273 K CA -1.738 54.203 56.287 -0.577 0.000 0.888 273 K CB 1.798 33.864 32.500 -0.723 0.000 1.091 273 K HN 0.246 8.432 8.250 -0.107 0.000 0.467 274 F N 5.066 124.436 119.950 -0.965 0.000 2.373 274 F HA -0.353 3.815 4.527 -0.598 0.000 0.300 274 F C 0.887 176.345 175.800 -0.570 0.000 1.080 274 F CA 2.084 59.516 58.000 -0.946 0.000 1.417 274 F CB -0.999 36.847 39.000 -1.923 0.000 1.070 274 F HN 0.617 8.434 8.300 -0.805 0.000 0.546 275 I N -5.446 114.356 120.570 -1.281 0.000 2.756 275 I HA -0.305 3.418 4.170 -0.744 0.000 0.262 275 I C -0.323 175.434 176.117 -0.599 0.000 1.225 275 I CA 2.235 62.948 61.300 -0.978 0.000 1.472 275 I CB -0.824 36.513 38.000 -1.106 0.000 1.094 275 I HN -0.304 6.913 8.210 -1.519 0.081 0.454 276 Y N -3.982 116.091 120.300 -0.379 0.000 2.457 276 Y HA 0.153 4.379 4.550 -0.541 0.000 0.263 276 Y C -0.952 174.552 175.900 -0.659 0.000 1.164 276 Y CA -1.075 56.738 58.100 -0.478 0.000 1.274 276 Y CB -0.282 37.989 38.460 -0.315 0.000 1.097 276 Y HN -0.367 7.499 8.280 -0.616 0.045 0.523 277 V N -5.860 113.967 119.914 -0.144 0.000 3.103 277 V HA 0.588 4.815 4.120 -0.025 -0.122 0.318 277 V C -0.964 175.282 176.094 0.252 0.000 1.114 277 V CA -3.434 58.894 62.300 0.045 0.000 1.020 277 V CB 2.984 34.906 31.823 0.165 0.000 1.085 277 V HN -0.634 7.300 8.190 -0.124 0.182 0.446 278 D N 2.900 123.474 120.400 0.291 0.000 2.278 278 D HA 0.260 5.040 4.640 0.233 0.000 0.245 278 D C -1.181 175.238 176.300 0.198 0.000 1.052 278 D CA -1.342 52.804 54.000 0.242 0.000 0.834 278 D CB 3.223 44.143 40.800 0.200 0.000 1.194 278 D HN 0.591 8.981 8.370 0.241 0.125 0.481 279 V N 5.551 125.579 119.914 0.190 0.000 2.339 279 V HA 0.204 4.612 4.120 0.221 -0.156 0.261 279 V C -0.121 176.054 176.094 0.135 0.000 1.058 279 V CA 0.251 62.668 62.300 0.194 0.000 0.897 279 V CB -0.203 31.755 31.823 0.224 0.000 1.052 279 V HN 0.437 8.733 8.190 0.178 0.000 0.480 280 I N 6.006 126.649 120.570 0.120 0.000 3.294 280 I HA 0.600 4.817 4.170 0.078 0.000 0.311 280 I C -1.266 174.898 176.117 0.078 0.000 1.111 280 I CA -2.546 58.806 61.300 0.087 0.000 0.976 280 I CB 3.482 41.527 38.000 0.075 0.000 1.260 280 I HN -0.231 8.060 8.210 0.135 0.000 0.474 281 S N -0.949 114.787 115.700 0.060 0.000 2.559 281 S HA 0.087 4.593 4.470 0.059 0.000 0.226 281 S C -0.611 174.016 174.600 0.045 0.000 1.000 281 S CA 0.849 59.081 58.200 0.053 0.000 0.948 281 S CB 0.372 63.598 63.200 0.044 0.000 0.870 281 S HN -0.010 8.333 8.310 0.054 0.000 0.497 282 E N 0.000 120.226 120.200 0.044 0.000 2.725 282 E HA 0.000 4.369 4.350 0.032 0.000 0.291 282 E CA 0.000 56.422 56.400 0.036 0.000 0.976 282 E CB 0.000 29.720 29.700 0.033 0.000 0.812 282 E HN 0.000 8.336 8.360 0.049 0.053 0.440