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 2kdg_1_A DATA FIRST_RESID -4 DATA SEQUENCE GAMGXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXPPRFIQV PENMSIDEGR FCRMDFKVSG LPAPDVSWYL NGRTVQSDDL DATA SEQUENCE HKMIVSEKGL HSLIFEVVRA SDAGAYACVA KNRAGEATFT VQLDVLAKE 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 -4 G HA2 0.000 nan 3.960 nan 0.000 0.244 -4 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 -4 G C 0.000 174.902 174.900 0.004 0.000 0.946 -4 G CA 0.000 45.102 45.100 0.004 0.000 0.502 -3 A N -0.138 122.685 122.820 0.005 0.000 2.429 -3 A HA 0.627 4.950 4.320 0.004 0.000 0.242 -3 A C -0.221 177.366 177.584 0.005 0.000 1.088 -3 A CA 1.698 53.738 52.037 0.005 0.000 0.784 -3 A CB 0.756 19.760 19.000 0.006 0.000 1.038 -3 A HN 1.734 9.887 8.150 0.005 0.000 0.501 -2 M N -2.633 116.970 119.600 0.005 0.000 2.755 -2 M HA 0.878 5.362 4.480 0.006 0.000 0.273 -2 M C -1.925 174.378 176.300 0.006 0.000 1.278 -2 M CA -0.825 54.477 55.300 0.005 0.000 0.819 -2 M CB 2.793 35.395 32.600 0.003 0.000 1.694 -2 M HN 0.238 8.531 8.290 0.005 0.000 0.460 250 P HA 0.011 4.637 4.420 0.018 -0.195 0.272 250 P C -1.103 176.190 177.300 -0.012 0.000 1.223 250 P CA -0.294 62.808 63.100 0.003 0.000 0.784 250 P CB 1.133 32.838 31.700 0.007 0.000 0.923 251 R N -0.233 120.281 120.500 0.022 0.000 2.799 251 R HA 0.163 4.490 4.340 -0.021 0.000 0.270 251 R C -1.069 175.285 176.300 0.090 0.000 1.010 251 R CA -1.339 54.785 56.100 0.041 0.000 0.916 251 R CB 3.258 33.619 30.300 0.102 0.000 1.228 251 R HN -0.352 7.950 8.270 0.052 0.000 0.469 252 F N 0.436 120.533 119.950 0.244 0.000 2.471 252 F HA -0.033 4.796 4.527 0.503 0.000 0.353 252 F C 0.627 176.525 175.800 0.163 0.000 1.113 252 F CA 2.110 60.289 58.000 0.298 0.000 1.262 252 F CB 0.136 39.273 39.000 0.229 0.000 1.146 252 F HN 0.380 8.932 8.300 0.419 0.000 0.578 253 I N 1.013 121.760 120.570 0.295 0.000 3.557 253 I HA 0.130 4.397 4.170 0.162 0.000 0.259 253 I C -1.273 174.923 176.117 0.131 0.000 1.108 253 I CA 0.126 61.525 61.300 0.165 0.000 1.536 253 I CB 1.582 39.638 38.000 0.094 0.000 1.727 253 I HN 0.533 8.927 8.210 0.306 0.000 0.408 254 Q N -0.046 119.808 119.800 0.090 0.000 2.340 254 Q HA 0.305 4.678 4.340 0.054 0.000 0.276 254 Q C -2.227 173.745 176.000 -0.047 0.000 1.048 254 Q CA -0.366 55.455 55.803 0.030 0.000 0.832 254 Q CB 3.601 32.335 28.738 -0.007 0.000 1.373 254 Q HN -0.048 8.264 8.270 0.070 0.000 0.409 255 V N -0.315 119.542 119.914 -0.094 0.000 2.914 255 V HA 0.536 4.234 4.120 -0.704 0.000 0.314 255 V C -2.166 173.713 176.094 -0.359 0.000 1.084 255 V CA -3.830 58.259 62.300 -0.350 0.000 0.963 255 V CB 1.137 32.925 31.823 -0.059 0.000 1.025 255 V HN 0.178 8.352 8.190 -0.027 0.000 0.432 256 P HA 0.265 4.564 4.420 -0.202 0.000 0.274 256 P C -0.940 176.284 177.300 -0.126 0.000 1.237 256 P CA -0.416 62.514 63.100 -0.284 0.000 0.793 256 P CB 0.528 32.054 31.700 -0.289 0.000 0.977 257 E N -0.680 119.485 120.200 -0.058 0.000 2.369 257 E HA -0.105 4.247 4.350 0.004 0.000 0.255 257 E C -0.519 176.094 176.600 0.023 0.000 1.172 257 E CA -1.036 55.360 56.400 -0.007 0.000 0.932 257 E CB 0.940 30.636 29.700 -0.006 0.000 1.040 257 E HN -0.024 8.298 8.360 -0.064 0.000 0.454 258 N N 0.822 119.547 118.700 0.042 0.000 2.423 258 N HA -0.283 4.677 4.740 0.086 -0.169 0.275 258 N C -0.406 175.126 175.510 0.035 0.000 1.283 258 N CA 0.507 53.592 53.050 0.057 0.000 0.932 258 N CB -0.071 38.450 38.487 0.057 0.000 1.185 258 N HN 0.125 8.527 8.380 0.038 0.000 0.483 259 M N 4.327 123.947 119.600 0.033 0.000 2.241 259 M HA 0.154 4.635 4.480 0.001 0.000 0.335 259 M C -0.394 175.903 176.300 -0.005 0.000 1.122 259 M CA 0.973 56.275 55.300 0.004 0.000 1.164 259 M CB 1.400 33.990 32.600 -0.017 0.000 1.459 259 M HN -0.025 8.299 8.290 0.056 0.000 0.461 260 S N 1.142 116.833 115.700 -0.015 0.000 2.779 260 S HA 0.553 5.196 4.470 -0.024 -0.188 0.293 260 S C -1.377 173.206 174.600 -0.029 0.000 1.150 260 S CA -1.251 56.937 58.200 -0.020 0.000 1.057 260 S CB 1.569 64.764 63.200 -0.007 0.000 1.021 260 S HN 0.098 8.400 8.310 -0.014 0.000 0.485 261 I N 4.728 125.269 120.570 -0.048 0.000 2.498 261 I HA 0.174 4.323 4.170 -0.035 0.000 0.290 261 I C -0.901 175.189 176.117 -0.044 0.000 1.032 261 I CA -1.763 59.504 61.300 -0.055 0.000 1.073 261 I CB 2.998 40.935 38.000 -0.104 0.000 1.251 261 I HN -0.226 7.951 8.210 -0.055 0.000 0.426 262 D N 6.711 127.096 120.400 -0.025 0.000 2.493 262 D HA -0.203 4.590 4.640 -0.015 -0.162 0.240 262 D C -0.116 176.173 176.300 -0.019 0.000 1.142 262 D CA 0.735 54.726 54.000 -0.015 0.000 0.872 262 D CB 0.649 41.447 40.800 -0.003 0.000 1.173 262 D HN 0.416 8.776 8.370 -0.017 0.000 0.467 263 E N 6.587 126.778 120.200 -0.016 0.000 2.558 263 E HA -0.618 3.718 4.350 -0.023 0.000 0.255 263 E C 0.363 176.962 176.600 -0.001 0.000 0.968 263 E CA 1.830 58.223 56.400 -0.012 0.000 0.939 263 E CB 0.331 30.028 29.700 -0.005 0.000 0.921 263 E HN -0.135 8.217 8.360 -0.013 0.000 0.477 264 G N 5.508 114.309 108.800 0.002 0.000 2.195 264 G HA2 -0.465 3.554 3.960 0.019 0.000 0.246 264 G HA3 -0.465 3.505 3.960 0.017 0.000 0.246 264 G C -0.029 174.890 174.900 0.031 0.000 0.984 264 G CA -0.129 44.981 45.100 0.017 0.000 0.633 264 G HN 0.721 9.007 8.290 -0.006 0.000 0.525 265 R N 0.424 120.941 120.500 0.028 0.000 2.707 265 R HA 0.111 4.501 4.340 0.082 0.000 0.270 265 R C -0.699 175.661 176.300 0.100 0.000 1.083 265 R CA -0.268 55.871 56.100 0.065 0.000 1.182 265 R CB 1.056 31.386 30.300 0.050 0.000 1.084 265 R HN -0.665 7.537 8.270 0.008 0.073 0.528 266 F N 2.382 122.334 119.950 0.003 0.000 2.484 266 F HA 0.496 5.340 4.527 0.034 -0.296 0.360 266 F C 0.346 176.159 175.800 0.022 0.000 1.101 266 F CA 0.540 58.551 58.000 0.018 0.000 1.251 266 F CB 1.026 40.029 39.000 0.006 0.000 1.132 266 F HN -0.035 8.433 8.300 0.280 0.000 0.570 267 C N 4.328 123.339 119.300 -0.481 0.000 3.291 267 C HA 0.708 5.131 4.460 -0.061 0.000 0.316 267 C C -2.638 172.105 174.990 -0.413 0.000 1.391 267 C CA -2.697 56.147 59.018 -0.289 0.000 1.394 267 C CB 3.438 31.097 27.740 -0.135 0.000 1.744 267 C HN 0.818 8.648 8.230 -0.666 0.000 0.461 268 R N -1.648 118.775 120.500 -0.129 0.000 2.739 268 R HA 0.824 5.240 4.340 -0.107 -0.140 0.271 268 R C -2.031 174.273 176.300 0.007 0.000 1.010 268 R CA -1.453 54.602 56.100 -0.075 0.000 0.897 268 R CB 3.371 33.649 30.300 -0.036 0.000 1.236 268 R HN 0.245 8.490 8.270 -0.041 0.000 0.466 269 M N -0.482 119.125 119.600 0.011 0.000 2.465 269 M HA 0.333 4.837 4.480 0.039 0.000 0.316 269 M C -2.313 174.047 176.300 0.100 0.000 1.121 269 M CA -0.745 54.602 55.300 0.079 0.000 0.934 269 M CB 4.673 37.409 32.600 0.227 0.000 1.692 269 M HN 0.898 9.153 8.290 -0.058 0.000 0.444 270 D N 1.827 122.255 120.400 0.047 0.000 2.575 270 D HA 0.577 5.463 4.640 0.133 -0.166 0.250 270 D C -1.097 175.173 176.300 -0.051 0.000 1.279 270 D CA -0.076 53.956 54.000 0.054 0.000 0.925 270 D CB 2.948 43.752 40.800 0.006 0.000 1.261 270 D HN 0.038 8.357 8.370 -0.086 0.000 0.567 271 F N 3.509 123.441 119.950 -0.030 0.000 2.403 271 F HA 0.237 4.829 4.527 -0.095 -0.122 0.355 271 F C -0.650 175.091 175.800 -0.098 0.000 1.119 271 F CA -1.302 56.641 58.000 -0.096 0.000 1.007 271 F CB 2.324 41.224 39.000 -0.167 0.000 1.194 271 F HN 0.964 9.480 8.300 0.359 0.000 0.443 272 K N 4.799 125.209 120.400 0.017 0.000 2.412 272 K HA 0.161 4.648 4.320 0.034 -0.146 0.281 272 K C -1.011 175.564 176.600 -0.042 0.000 1.027 272 K CA 0.736 57.028 56.287 0.008 0.000 0.989 272 K CB 0.625 33.130 32.500 0.009 0.000 0.935 272 K HN 0.074 8.302 8.250 -0.037 0.000 0.475 273 V N 5.407 125.312 119.914 -0.015 0.000 2.668 273 V HA 0.300 4.391 4.120 -0.049 0.000 0.304 273 V C -2.787 173.314 176.094 0.011 0.000 1.071 273 V CA -1.965 60.318 62.300 -0.029 0.000 0.894 273 V CB 3.302 35.097 31.823 -0.046 0.000 1.008 273 V HN 0.425 8.512 8.190 0.017 0.113 0.425 274 S N 9.160 124.876 115.700 0.027 0.000 2.746 274 S HA 0.323 4.806 4.470 0.023 0.000 0.273 274 S C -1.506 173.111 174.600 0.029 0.000 1.172 274 S CA -0.572 57.646 58.200 0.030 0.000 1.116 274 S CB 1.412 64.635 63.200 0.039 0.000 1.057 274 S HN 0.186 8.520 8.310 0.039 0.000 0.483 275 G N 2.558 111.369 108.800 0.018 0.000 2.684 275 G HA2 0.600 4.648 3.960 0.015 0.000 0.290 275 G HA3 0.600 4.566 3.960 0.009 0.000 0.290 275 G C -3.088 171.816 174.900 0.006 0.000 1.425 275 G CA 0.047 45.154 45.100 0.012 0.000 0.822 275 G HN -0.028 8.270 8.290 0.013 0.000 0.482 276 L N -1.000 120.226 121.223 0.004 0.000 2.470 276 L HA 0.523 4.863 4.340 0.000 0.000 0.268 276 L C -2.155 174.715 176.870 -0.001 0.000 0.964 276 L CA -3.204 51.637 54.840 0.002 0.000 0.839 276 L CB 4.392 46.454 42.059 0.005 0.000 1.276 276 L HN 0.243 8.476 8.230 0.005 0.000 0.403 277 P HA 0.104 4.523 4.420 -0.003 0.000 0.273 277 P C -1.499 175.796 177.300 -0.008 0.000 1.250 277 P CA -0.674 62.423 63.100 -0.005 0.000 0.793 277 P CB 1.093 32.790 31.700 -0.006 0.000 1.011 278 A N -1.002 121.812 122.820 -0.010 0.000 2.545 278 A HA -0.147 4.164 4.320 -0.014 0.000 0.253 278 A C -0.728 176.840 177.584 -0.025 0.000 1.074 278 A CA -0.940 51.088 52.037 -0.016 0.000 0.760 278 A CB -0.395 18.595 19.000 -0.016 0.000 1.005 278 A HN 0.098 8.243 8.150 -0.008 0.000 0.506 279 P HA -0.075 4.426 4.420 -0.029 -0.098 0.272 279 P C -1.388 175.880 177.300 -0.054 0.000 1.223 279 P CA -0.910 62.168 63.100 -0.037 0.000 0.784 279 P CB 0.937 32.618 31.700 -0.032 0.000 0.923 280 D N 2.023 122.396 120.400 -0.045 0.000 2.382 280 D HA 0.011 4.618 4.640 -0.055 0.000 0.245 280 D C -1.018 175.244 176.300 -0.063 0.000 1.120 280 D CA 0.572 54.543 54.000 -0.049 0.000 0.890 280 D CB 1.190 41.972 40.800 -0.030 0.000 1.201 280 D HN 0.018 8.367 8.370 -0.035 0.000 0.433 281 V N 3.328 123.197 119.914 -0.075 0.000 2.709 281 V HA 0.744 5.034 4.120 -0.086 -0.222 0.308 281 V C -0.484 175.600 176.094 -0.017 0.000 1.062 281 V CA -1.715 60.532 62.300 -0.087 0.000 0.901 281 V CB 2.340 34.041 31.823 -0.203 0.000 1.003 281 V HN 0.136 8.288 8.190 -0.063 0.000 0.425 282 S N 5.723 121.395 115.700 -0.046 0.000 2.599 282 S HA 0.350 4.856 4.470 0.060 0.000 0.294 282 S C -1.864 172.639 174.600 -0.161 0.000 1.094 282 S CA -0.511 57.667 58.200 -0.036 0.000 0.931 282 S CB 2.679 65.837 63.200 -0.070 0.000 1.093 282 S HN 0.186 8.445 8.310 -0.085 0.000 0.488 283 W N -0.743 120.427 121.300 -0.218 0.000 2.864 283 W HA 0.581 5.417 4.660 0.056 -0.143 0.343 283 W C -0.935 175.326 176.519 -0.429 0.000 1.109 283 W CA -0.922 56.339 57.345 -0.140 0.000 1.192 283 W CB 4.042 33.473 29.460 -0.049 0.000 1.426 283 W HN 0.508 8.668 8.180 -0.033 0.000 0.529 284 Y N -3.377 117.105 120.300 0.303 0.000 2.615 284 Y HA 0.637 5.399 4.550 0.131 -0.133 0.341 284 Y C -1.710 174.284 175.900 0.156 0.000 1.089 284 Y CA -1.087 57.112 58.100 0.165 0.000 1.049 284 Y CB 4.576 43.071 38.460 0.058 0.000 1.296 284 Y HN 0.891 9.505 8.280 0.557 0.000 0.470 285 L N -0.243 121.070 121.223 0.151 0.000 2.516 285 L HA 0.540 4.909 4.340 -0.235 -0.170 0.267 285 L C -0.678 176.153 176.870 -0.065 0.000 0.957 285 L CA -0.470 54.284 54.840 -0.142 0.000 0.860 285 L CB 3.429 45.264 42.059 -0.374 0.000 1.265 285 L HN 0.890 9.236 8.230 0.194 0.000 0.403 286 N N 5.933 124.588 118.700 -0.076 0.000 2.690 286 N HA -0.313 4.406 4.740 -0.035 0.000 0.249 286 N C -0.240 175.265 175.510 -0.008 0.000 1.125 286 N CA 1.859 54.884 53.050 -0.041 0.000 0.794 286 N CB -0.855 37.598 38.487 -0.058 0.000 1.152 286 N HN 1.140 9.460 8.380 -0.100 0.000 0.571 287 G N -6.426 102.385 108.800 0.019 0.000 2.192 287 G HA2 -0.301 3.646 3.960 -0.021 0.000 0.193 287 G HA3 -0.301 3.660 3.960 0.001 0.000 0.193 287 G C -1.287 173.663 174.900 0.083 0.000 0.999 287 G CA -0.236 44.874 45.100 0.018 0.000 0.659 287 G HN 0.325 8.569 8.290 0.044 0.073 0.503 288 R N -0.855 119.725 120.500 0.133 0.000 2.892 288 R HA 0.559 5.013 4.340 0.191 0.000 0.265 288 R C -1.392 175.040 176.300 0.219 0.000 1.025 288 R CA -2.192 54.007 56.100 0.165 0.000 0.982 288 R CB 1.363 31.705 30.300 0.071 0.000 1.185 288 R HN -0.087 8.242 8.270 0.099 0.000 0.484 289 T N -0.760 113.856 114.554 0.103 0.000 2.856 289 T HA 0.170 4.403 4.350 -0.422 -0.136 0.306 289 T C -0.114 174.543 174.700 -0.071 0.000 1.062 289 T CA 0.196 62.215 62.100 -0.136 0.000 1.083 289 T CB 0.743 69.508 68.868 -0.171 0.000 0.984 289 T HN 0.157 8.454 8.240 0.096 0.000 0.542 290 V N 3.393 123.250 119.914 -0.094 0.000 2.419 290 V HA 0.165 4.264 4.120 -0.036 0.000 0.287 290 V C -1.364 174.709 176.094 -0.036 0.000 1.017 290 V CA -0.833 61.455 62.300 -0.020 0.000 0.844 290 V CB 1.629 33.509 31.823 0.095 0.000 1.011 290 V HN 0.197 8.179 8.190 -0.217 0.078 0.429 291 Q N 4.841 124.610 119.800 -0.051 0.000 2.368 291 Q HA 0.067 4.390 4.340 -0.029 0.000 0.237 291 Q C -0.287 175.681 176.000 -0.055 0.000 0.987 291 Q CA 0.133 55.912 55.803 -0.040 0.000 0.896 291 Q CB 0.680 29.401 28.738 -0.028 0.000 1.241 291 Q HN 0.045 8.284 8.270 -0.052 0.000 0.485 292 S N 0.774 116.448 115.700 -0.044 0.000 2.603 292 S HA 0.074 4.633 4.470 -0.085 -0.140 0.268 292 S C -0.726 173.867 174.600 -0.011 0.000 1.317 292 S CA -0.696 57.473 58.200 -0.052 0.000 1.012 292 S CB 1.058 64.227 63.200 -0.052 0.000 0.926 292 S HN -0.003 8.292 8.310 -0.026 0.000 0.539 293 D N 0.998 121.399 120.400 0.002 0.000 2.768 293 D HA 0.096 4.734 4.640 -0.002 0.000 0.327 293 D C -0.901 175.377 176.300 -0.037 0.000 1.302 293 D CA -0.679 53.325 54.000 0.006 0.000 0.897 293 D CB 1.291 42.124 40.800 0.055 0.000 1.420 293 D HN -0.189 8.060 8.370 -0.009 0.116 0.494 294 D N -3.160 117.217 120.400 -0.040 0.000 2.309 294 D HA -0.091 4.521 4.640 -0.046 0.000 0.212 294 D C 0.211 176.450 176.300 -0.101 0.000 0.968 294 D CA 2.387 56.355 54.000 -0.055 0.000 0.882 294 D CB 0.284 41.063 40.800 -0.035 0.000 0.918 294 D HN 0.133 8.491 8.370 -0.020 0.000 0.503 295 L N -5.845 115.266 121.223 -0.187 0.000 2.537 295 L HA 0.151 4.358 4.340 -0.222 0.000 0.224 295 L C 0.230 176.760 176.870 -0.566 0.000 1.065 295 L CA 0.237 54.868 54.840 -0.347 0.000 0.860 295 L CB 1.692 43.500 42.059 -0.420 0.000 1.086 295 L HN -0.155 8.272 8.230 -0.159 -0.293 0.482 296 H N -0.412 118.548 119.070 -0.184 0.000 2.432 296 H HA 0.517 4.979 4.556 -0.509 -0.211 0.226 296 H C -0.478 174.651 175.328 -0.333 0.000 1.634 296 H CA -1.962 53.877 56.048 -0.349 0.000 1.253 296 H CB -1.053 28.523 29.762 -0.310 0.000 1.584 296 H HN -0.150 8.198 8.280 -0.250 -0.218 0.545 297 K N 2.165 122.417 120.400 -0.247 0.000 2.295 297 K HA 0.049 4.292 4.320 -0.128 0.000 0.270 297 K C -0.796 175.663 176.600 -0.234 0.000 1.011 297 K CA 0.975 57.153 56.287 -0.180 0.000 0.953 297 K CB 1.131 33.560 32.500 -0.119 0.000 0.956 297 K HN -0.217 7.860 8.250 -0.288 0.000 0.477 298 M N 1.636 121.153 119.600 -0.137 0.000 2.124 298 M HA 0.613 5.175 4.480 -0.151 -0.172 0.280 298 M C -0.991 175.344 176.300 0.058 0.000 0.954 298 M CA -0.961 54.297 55.300 -0.071 0.000 0.958 298 M CB 2.027 34.603 32.600 -0.041 0.000 1.611 298 M HN 0.014 8.253 8.290 -0.086 0.000 0.449 299 I N -0.435 120.207 120.570 0.121 0.000 2.969 299 I HA 0.626 4.859 4.170 0.104 0.000 0.307 299 I C -2.984 173.291 176.117 0.262 0.000 1.149 299 I CA -1.669 59.712 61.300 0.136 0.000 1.008 299 I CB 4.152 42.192 38.000 0.067 0.000 1.232 299 I HN 0.638 8.902 8.210 0.090 0.000 0.435 300 V N 3.166 123.171 119.914 0.151 0.000 2.612 300 V HA 0.540 4.951 4.120 0.208 -0.167 0.301 300 V C -1.216 174.916 176.094 0.064 0.000 1.059 300 V CA -1.703 60.672 62.300 0.125 0.000 0.886 300 V CB 2.525 34.341 31.823 -0.011 0.000 1.007 300 V HN 0.055 8.297 8.190 0.085 0.000 0.426 301 S N 7.031 122.772 115.700 0.068 0.000 2.564 301 S HA 0.200 4.691 4.470 0.036 0.000 0.278 301 S C 1.628 176.245 174.600 0.030 0.000 1.333 301 S CA -0.676 57.550 58.200 0.043 0.000 1.048 301 S CB 0.834 64.060 63.200 0.045 0.000 0.900 301 S HN 0.479 8.845 8.310 0.094 0.000 0.505 302 E N 6.882 127.094 120.200 0.020 0.000 2.331 302 E HA -0.167 4.189 4.350 0.010 0.000 0.199 302 E C 0.524 177.133 176.600 0.016 0.000 1.008 302 E CA 2.115 58.523 56.400 0.013 0.000 0.843 302 E CB -0.624 29.082 29.700 0.010 0.000 0.761 302 E HN 0.657 9.028 8.360 0.019 0.000 0.507 303 K N -2.684 117.728 120.400 0.020 0.000 2.525 303 K HA 0.013 4.344 4.320 0.018 0.000 0.192 303 K C 0.403 177.018 176.600 0.024 0.000 1.029 303 K CA -0.838 55.462 56.287 0.021 0.000 1.029 303 K CB -0.102 32.411 32.500 0.021 0.000 0.814 303 K HN -0.541 7.675 8.250 0.023 0.048 0.503 304 G N -1.439 107.378 108.800 0.028 0.000 2.215 304 G HA2 -0.317 3.709 3.960 0.025 0.000 0.198 304 G HA3 -0.317 3.664 3.960 0.026 -0.006 0.198 304 G C -1.970 172.956 174.900 0.043 0.000 1.047 304 G CA 0.027 45.145 45.100 0.030 0.000 0.747 304 G HN -0.240 7.897 8.290 0.028 0.169 0.495 305 L N 0.143 121.405 121.223 0.063 0.000 2.446 305 L HA 0.519 5.040 4.340 0.092 -0.126 0.268 305 L C -2.478 174.489 176.870 0.161 0.000 0.975 305 L CA -0.505 54.390 54.840 0.093 0.000 0.848 305 L CB 2.901 45.000 42.059 0.067 0.000 1.225 305 L HN -0.904 7.361 8.230 0.059 0.000 0.410 306 H N 8.218 127.331 119.070 0.072 0.000 2.489 306 H HA 0.642 5.382 4.556 0.080 -0.137 0.322 306 H C -1.142 174.282 175.328 0.160 0.000 1.091 306 H CA -2.108 54.004 56.048 0.105 0.000 1.291 306 H CB 1.986 31.808 29.762 0.100 0.000 1.436 306 H HN 0.907 9.335 8.280 0.246 0.000 0.480 307 S N 6.476 122.176 115.700 0.000 0.000 2.500 307 S HA 0.755 5.366 4.470 -0.052 -0.173 0.301 307 S C -2.283 172.135 174.600 -0.304 0.000 1.092 307 S CA -0.980 57.160 58.200 -0.100 0.000 1.030 307 S CB 2.353 65.550 63.200 -0.004 0.000 1.031 307 S HN 0.902 9.346 8.310 0.223 0.000 0.483 308 L N 5.746 126.754 121.223 -0.358 0.000 2.372 308 L HA 0.735 4.836 4.340 -0.648 -0.150 0.274 308 L C -2.679 173.871 176.870 -0.534 0.000 0.988 308 L CA -1.104 53.362 54.840 -0.624 0.000 0.833 308 L CB 2.901 44.341 42.059 -1.031 0.000 1.236 308 L HN 0.689 8.796 8.230 -0.206 0.000 0.410 309 I N 5.454 125.673 120.570 -0.584 0.000 2.603 309 I HA 0.391 4.418 4.170 -0.427 -0.113 0.300 309 I C -1.924 173.757 176.117 -0.726 0.000 1.017 309 I CA -1.057 59.934 61.300 -0.515 0.000 1.098 309 I CB 3.917 41.734 38.000 -0.305 0.000 1.279 309 I HN 0.659 8.510 8.210 -0.599 0.000 0.437 310 F N 4.116 123.763 119.950 -0.504 0.000 2.434 310 F HA 0.534 5.008 4.527 -0.320 -0.139 0.355 310 F C 0.339 175.841 175.800 -0.497 0.000 1.115 310 F CA -1.576 56.182 58.000 -0.403 0.000 1.010 310 F CB 0.996 39.827 39.000 -0.282 0.000 1.234 310 F HN 0.897 8.944 8.300 -0.421 0.000 0.439 311 E N 5.430 125.520 120.200 -0.184 0.000 2.110 311 E HA -0.177 4.297 4.350 0.207 0.000 0.193 311 E C -0.180 176.457 176.600 0.061 0.000 0.988 311 E CA 2.971 59.379 56.400 0.014 0.000 0.804 311 E CB 0.516 30.219 29.700 0.005 0.000 0.745 311 E HN 0.560 8.770 8.360 -0.250 0.000 0.458 312 V N -2.376 117.539 119.914 0.002 0.000 2.675 312 V HA 0.056 4.350 4.120 0.045 -0.147 0.266 312 V C -1.717 174.399 176.094 0.036 0.000 0.974 312 V CA -1.107 61.209 62.300 0.026 0.000 0.890 312 V CB 0.626 32.462 31.823 0.021 0.000 1.055 312 V HN -0.490 7.669 8.190 -0.052 0.000 0.477 313 V N 8.559 128.485 119.914 0.020 0.000 2.740 313 V HA -0.019 4.273 4.120 0.075 -0.126 0.303 313 V C -1.453 174.645 176.094 0.007 0.000 1.054 313 V CA -0.155 62.139 62.300 -0.010 0.000 1.106 313 V CB 1.276 32.990 31.823 -0.182 0.000 0.957 313 V HN 0.293 8.483 8.190 -0.001 0.000 0.486 314 R N 6.037 126.555 120.500 0.031 0.000 2.888 314 R HA 0.397 4.746 4.340 0.015 0.000 0.266 314 R C 0.529 176.839 176.300 0.017 0.000 1.020 314 R CA -2.685 53.432 56.100 0.029 0.000 0.963 314 R CB 2.769 33.102 30.300 0.055 0.000 1.197 314 R HN 0.619 9.308 8.270 0.063 -0.382 0.481 315 A N 2.166 124.994 122.820 0.013 0.000 1.978 315 A HA -0.265 4.054 4.320 -0.002 0.000 0.220 315 A C 1.440 179.035 177.584 0.017 0.000 1.170 315 A CA 3.228 55.270 52.037 0.008 0.000 0.636 315 A CB -0.326 18.679 19.000 0.008 0.000 0.810 315 A HN 0.704 8.863 8.150 0.015 0.000 0.448 316 S N -4.113 111.604 115.700 0.029 0.000 2.469 316 S HA -0.250 4.233 4.470 0.022 0.000 0.238 316 S C 0.438 175.066 174.600 0.046 0.000 0.998 316 S CA 1.509 59.729 58.200 0.033 0.000 0.957 316 S CB -0.476 62.747 63.200 0.039 0.000 0.764 316 S HN 0.159 8.472 8.310 0.033 0.016 0.514 317 D N -0.606 119.836 120.400 0.071 0.000 2.355 317 D HA 0.038 4.774 4.640 0.161 0.000 0.218 317 D C -0.470 175.905 176.300 0.124 0.000 1.004 317 D CA 0.558 54.639 54.000 0.135 0.000 0.880 317 D CB 0.185 41.079 40.800 0.157 0.000 0.911 317 D HN -0.380 7.857 8.370 0.058 0.168 0.528 318 A N -0.886 121.964 122.820 0.050 0.000 2.466 318 A HA -0.144 4.357 4.320 0.072 -0.137 0.238 318 A C -0.089 177.502 177.584 0.011 0.000 1.074 318 A CA 0.962 53.025 52.037 0.044 0.000 0.774 318 A CB 0.448 19.458 19.000 0.016 0.000 1.015 318 A HN -0.762 7.353 8.150 0.030 0.053 0.498 319 G N -0.273 108.542 108.800 0.025 0.000 2.346 319 G HA2 -0.161 3.797 3.960 -0.003 0.000 0.294 319 G HA3 -0.161 3.856 3.960 -0.098 -0.116 0.294 319 G C -2.295 172.611 174.900 0.009 0.000 1.294 319 G CA -0.326 44.758 45.100 -0.027 0.000 0.962 319 G HN -0.022 8.314 8.290 0.077 0.000 0.508 320 A N 0.539 123.350 122.820 -0.016 0.000 2.415 320 A HA 0.563 5.111 4.320 0.155 -0.135 0.309 320 A C -0.909 176.689 177.584 0.022 0.000 1.356 320 A CA -1.134 50.940 52.037 0.063 0.000 0.998 320 A CB 0.450 19.482 19.000 0.054 0.000 1.145 320 A HN -0.092 8.291 8.150 -0.040 -0.256 0.545 321 Y N 4.836 125.272 120.300 0.226 0.000 2.326 321 Y HA 0.196 5.097 4.550 0.308 -0.166 0.333 321 Y C -0.542 175.529 175.900 0.284 0.000 1.240 321 Y CA 0.859 59.151 58.100 0.321 0.000 1.365 321 Y CB 1.622 40.358 38.460 0.461 0.000 1.289 321 Y HN -0.102 8.472 8.280 0.490 0.000 0.548 322 A N -0.707 122.354 122.820 0.402 0.000 2.594 322 A HA 0.964 5.480 4.320 0.128 -0.119 0.291 322 A C -2.532 174.983 177.584 -0.115 0.000 1.105 322 A CA -1.609 50.517 52.037 0.149 0.000 0.694 322 A CB 3.949 23.001 19.000 0.086 0.000 1.291 322 A HN 0.680 9.016 8.150 0.492 0.108 0.410 323 C N -4.791 114.255 119.300 -0.423 0.000 3.171 323 C HA 1.007 5.336 4.460 -0.424 -0.123 0.308 323 C C -2.203 172.628 174.990 -0.265 0.000 1.334 323 C CA -3.001 55.620 59.018 -0.661 0.000 1.473 323 C CB 4.714 31.357 27.740 -1.829 0.000 1.866 323 C HN 0.805 8.873 8.230 -0.270 0.000 0.465 324 V N 0.519 120.324 119.914 -0.183 0.000 2.686 324 V HA 0.744 4.917 4.120 -0.175 -0.157 0.306 324 V C -2.727 173.320 176.094 -0.078 0.000 1.065 324 V CA -2.095 60.138 62.300 -0.112 0.000 0.894 324 V CB 4.448 36.242 31.823 -0.049 0.000 1.004 324 V HN 0.360 8.410 8.190 -0.234 0.000 0.424 325 A N 8.717 131.508 122.820 -0.048 0.000 2.318 325 A HA 0.900 5.384 4.320 -0.043 -0.189 0.317 325 A C -2.027 175.529 177.584 -0.045 0.000 1.159 325 A CA -2.102 49.924 52.037 -0.018 0.000 0.799 325 A CB 2.723 21.780 19.000 0.095 0.000 1.194 325 A HN 1.082 9.171 8.150 -0.101 0.000 0.479 326 K N 3.489 123.865 120.400 -0.041 0.000 2.471 326 K HA 0.890 5.338 4.320 -0.044 -0.154 0.252 326 K C -1.528 175.054 176.600 -0.029 0.000 0.938 326 K CA -1.230 55.035 56.287 -0.038 0.000 0.796 326 K CB 3.532 36.013 32.500 -0.032 0.000 1.161 326 K HN 0.527 8.752 8.250 -0.041 0.000 0.425 327 N N 4.196 122.880 118.700 -0.026 0.000 3.038 327 N HA 0.398 5.127 4.740 -0.019 0.000 0.307 327 N C 0.485 175.985 175.510 -0.016 0.000 1.441 327 N CA -1.365 51.673 53.050 -0.019 0.000 0.772 327 N CB 2.056 40.533 38.487 -0.016 0.000 1.651 327 N HN 0.548 8.911 8.380 -0.029 0.000 0.593 328 R N -3.304 117.188 120.500 -0.012 0.000 2.293 328 R HA -0.177 4.156 4.340 -0.011 0.000 0.219 328 R C -0.059 176.236 176.300 -0.009 0.000 1.091 328 R CA 2.145 58.239 56.100 -0.010 0.000 1.004 328 R CB -0.742 29.554 30.300 -0.008 0.000 0.865 328 R HN 0.519 8.782 8.270 -0.011 0.000 0.469 329 A N -2.579 120.235 122.820 -0.010 0.000 2.229 329 A HA 0.189 4.505 4.320 -0.007 0.000 0.211 329 A C -0.688 176.889 177.584 -0.012 0.000 1.193 329 A CA -0.080 51.952 52.037 -0.008 0.000 0.879 329 A CB 1.428 20.425 19.000 -0.004 0.000 0.911 329 A HN -0.159 8.214 8.150 -0.011 -0.229 0.492 330 G N -2.077 106.712 108.800 -0.018 0.000 2.317 330 G HA2 0.008 3.952 3.960 -0.025 0.000 0.293 330 G HA3 0.008 3.953 3.960 -0.024 0.000 0.293 330 G C -3.327 171.549 174.900 -0.041 0.000 1.287 330 G CA 0.102 45.186 45.100 -0.026 0.000 0.850 330 G HN -0.663 7.767 8.290 -0.019 -0.151 0.515 331 E N -0.126 120.038 120.200 -0.060 0.000 2.317 331 E HA 0.887 5.374 4.350 -0.086 -0.188 0.270 331 E C -2.162 174.343 176.600 -0.158 0.000 0.885 331 E CA -2.028 54.316 56.400 -0.093 0.000 0.760 331 E CB 3.164 32.813 29.700 -0.084 0.000 1.227 331 E HN 0.141 8.469 8.360 -0.054 0.000 0.434 332 A N 4.431 127.099 122.820 -0.254 0.000 2.498 332 A HA 0.427 4.459 4.320 -0.479 0.000 0.298 332 A C -2.602 174.524 177.584 -0.763 0.000 1.075 332 A CA -0.633 51.075 52.037 -0.547 0.000 0.714 332 A CB 3.595 22.214 19.000 -0.635 0.000 1.299 332 A HN 0.931 8.963 8.150 -0.196 0.000 0.407 333 T N 1.989 115.908 114.554 -1.057 0.000 2.916 333 T HA 0.898 5.030 4.350 -0.623 -0.156 0.298 333 T C -1.083 173.091 174.700 -0.877 0.000 1.031 333 T CA -0.379 61.261 62.100 -0.768 0.000 0.993 333 T CB 2.026 70.698 68.868 -0.327 0.000 1.045 333 T HN -0.044 7.542 8.240 -1.091 0.000 0.454 334 F N 4.234 124.156 119.950 -0.046 0.000 2.588 334 F HA 0.387 5.088 4.527 0.289 0.000 0.314 334 F C -1.161 174.692 175.800 0.089 0.000 1.069 334 F CA -1.283 56.785 58.000 0.115 0.000 0.931 334 F CB 4.418 43.496 39.000 0.129 0.000 1.260 334 F HN 0.751 8.942 8.300 -0.182 0.000 0.465 335 T N 2.401 117.215 114.554 0.433 0.000 2.933 335 T HA 0.696 5.370 4.350 0.292 -0.148 0.305 335 T C -1.687 173.267 174.700 0.424 0.000 1.092 335 T CA -0.704 61.597 62.100 0.335 0.000 1.008 335 T CB 2.949 71.943 68.868 0.209 0.000 1.102 335 T HN 0.022 8.598 8.240 0.560 0.000 0.469 336 V N 2.178 122.350 119.914 0.431 0.000 3.178 336 V HA 0.346 4.631 4.120 0.275 0.000 0.302 336 V C -2.860 173.439 176.094 0.342 0.000 1.262 336 V CA -2.592 59.931 62.300 0.373 0.000 1.030 336 V CB 4.420 36.508 31.823 0.441 0.000 1.074 336 V HN 0.734 9.187 8.190 0.438 0.000 0.438 337 Q N 3.356 123.303 119.800 0.245 0.000 2.266 337 Q HA 0.343 5.000 4.340 0.257 -0.163 0.261 337 Q C -2.204 173.916 176.000 0.200 0.000 0.985 337 Q CA -1.432 54.500 55.803 0.215 0.000 0.873 337 Q CB 2.729 31.545 28.738 0.130 0.000 1.306 337 Q HN 0.218 8.604 8.270 0.194 0.000 0.447 338 L N 4.257 125.604 121.223 0.207 0.000 2.372 338 L HA 0.507 5.026 4.340 0.056 -0.146 0.273 338 L C -2.710 174.196 176.870 0.060 0.000 0.989 338 L CA -0.750 54.157 54.840 0.112 0.000 0.841 338 L CB 3.531 45.667 42.059 0.129 0.000 1.225 338 L HN 0.631 9.002 8.230 0.235 0.000 0.414 339 D N 7.583 127.995 120.400 0.019 0.000 2.518 339 D HA 0.263 4.912 4.640 0.014 0.000 0.230 339 D C -1.411 174.878 176.300 -0.018 0.000 1.138 339 D CA -2.542 51.462 54.000 0.007 0.000 0.964 339 D CB 0.341 41.148 40.800 0.011 0.000 1.011 339 D HN 0.610 8.987 8.370 0.012 0.000 0.517 340 V N 4.745 124.642 119.914 -0.028 0.000 2.425 340 V HA -0.181 4.060 4.120 -0.064 -0.160 0.276 340 V C -0.054 176.025 176.094 -0.024 0.000 1.017 340 V CA 0.377 62.650 62.300 -0.045 0.000 1.062 340 V CB -0.965 30.826 31.823 -0.052 0.000 0.997 340 V HN 0.010 8.191 8.190 -0.016 0.000 0.476 341 L N 8.374 129.583 121.223 -0.024 0.000 2.433 341 L HA -0.028 4.307 4.340 -0.009 0.000 0.284 341 L C -0.752 176.112 176.870 -0.010 0.000 1.120 341 L CA -0.700 54.132 54.840 -0.013 0.000 0.879 341 L CB -1.723 40.329 42.059 -0.012 0.000 1.232 341 L HN 0.477 8.581 8.230 -0.032 0.107 0.454 342 A N 5.797 128.614 122.820 -0.006 0.000 2.429 342 A HA 0.030 4.495 4.320 -0.003 -0.147 0.242 342 A C 0.287 177.871 177.584 -0.001 0.000 1.088 342 A CA 0.245 52.280 52.037 -0.003 0.000 0.784 342 A CB 0.771 19.771 19.000 0.000 0.000 1.038 342 A HN 0.403 8.550 8.150 -0.005 0.000 0.501 343 K N -0.365 120.035 120.400 0.001 0.000 2.536 343 K HA 0.118 4.439 4.320 0.001 0.000 0.203 343 K C -0.282 176.320 176.600 0.003 0.000 1.063 343 K CA -0.286 56.002 56.287 0.002 0.000 1.063 343 K CB 0.238 32.739 32.500 0.002 0.000 0.843 343 K HN 0.399 8.804 8.250 0.002 -0.154 0.521 344 E N 0.000 120.202 120.200 0.003 0.000 2.725 344 E HA 0.000 4.352 4.350 0.004 0.000 0.291 344 E CA 0.000 56.402 56.400 0.004 0.000 0.976 344 E CB 0.000 29.702 29.700 0.004 0.000 0.812 344 E HN 0.000 8.362 8.360 0.003 0.000 0.440