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 2dnz_1_A DATA FIRST_RESID 224 DATA SEQUENCE GSSGSSGLYV GSLHFNITED MLRGIFEPFG KIDNIVLMKD SDTGRSKGYG DATA SEQUENCE FITFSDSECA RRALEQLNGF ELAGRPMRVG HVTERLDGGS GPSSG 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 224 G HA2 0.000 nan 3.960 nan 0.000 0.244 224 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 224 G C 0.000 174.905 174.900 0.008 0.000 0.946 224 G CA 0.000 45.105 45.100 0.007 0.000 0.502 225 S N 0.235 115.939 115.700 0.006 0.000 2.452 225 S HA 0.135 4.610 4.470 0.008 0.000 0.225 225 S C 0.382 174.987 174.600 0.008 0.000 1.057 225 S CA 0.677 58.881 58.200 0.007 0.000 0.949 225 S CB 0.610 63.813 63.200 0.004 0.000 0.836 225 S HN 0.029 8.342 8.310 0.005 0.000 0.518 226 S N 1.002 116.705 115.700 0.004 0.000 2.835 226 S HA 0.204 4.674 4.470 0.001 0.000 0.286 226 S C -0.138 174.462 174.600 0.000 0.000 1.194 226 S CA -0.603 57.597 58.200 -0.001 0.000 1.031 226 S CB 0.004 63.200 63.200 -0.007 0.000 1.216 226 S HN -0.261 8.051 8.310 0.003 0.000 0.502 227 G N 3.484 112.289 108.800 0.008 0.000 4.073 227 G HA2 -0.056 3.907 3.960 0.005 0.000 0.183 227 G HA3 -0.056 3.913 3.960 0.015 0.000 0.183 227 G C -1.130 173.790 174.900 0.034 0.000 0.873 227 G CA 0.168 45.276 45.100 0.014 0.000 0.937 227 G HN -0.231 8.067 8.290 0.014 0.000 0.344 228 S N 2.409 118.133 115.700 0.041 0.000 2.931 228 S HA -0.177 4.330 4.470 0.061 0.000 0.342 228 S C 0.504 175.161 174.600 0.096 0.000 1.220 228 S CA 1.217 59.454 58.200 0.063 0.000 1.045 228 S CB 0.370 63.603 63.200 0.056 0.000 0.758 228 S HN -0.139 8.190 8.310 0.032 0.000 0.508 229 S N 5.341 121.114 115.700 0.121 0.000 3.036 229 S HA 0.052 4.622 4.470 0.168 0.000 0.301 229 S C -0.651 174.094 174.600 0.243 0.000 1.205 229 S CA -0.701 57.605 58.200 0.176 0.000 0.999 229 S CB -0.738 62.570 63.200 0.180 0.000 1.337 229 S HN 0.270 8.645 8.310 0.108 0.000 0.515 230 G N 2.102 111.058 108.800 0.260 0.000 2.542 230 G HA2 0.800 5.073 3.960 0.323 0.000 0.311 230 G HA3 0.800 4.919 3.960 0.264 0.000 0.311 230 G C -2.803 172.310 174.900 0.356 0.000 1.298 230 G CA -0.566 44.716 45.100 0.303 0.000 0.973 230 G HN -0.390 8.046 8.290 0.244 0.000 0.487 231 L N 2.165 123.616 121.223 0.380 0.000 2.354 231 L HA 0.439 4.937 4.340 0.263 0.000 0.269 231 L C -2.404 174.662 176.870 0.327 0.000 1.005 231 L CA -0.991 54.043 54.840 0.322 0.000 0.819 231 L CB 4.701 46.959 42.059 0.330 0.000 1.311 231 L HN 0.977 9.446 8.230 0.400 0.000 0.423 232 Y N 3.149 123.519 120.300 0.117 0.000 2.377 232 Y HA 0.546 4.993 4.550 -0.171 0.000 0.339 232 Y C -2.664 173.225 175.900 -0.018 0.000 1.011 232 Y CA -2.079 55.995 58.100 -0.043 0.000 1.093 232 Y CB 3.578 42.001 38.460 -0.061 0.000 1.201 232 Y HN 0.986 9.461 8.280 0.325 0.000 0.455 233 V N 7.897 127.380 119.914 -0.718 0.000 2.540 233 V HA 0.868 5.134 4.120 -0.025 -0.161 0.302 233 V C -2.154 173.579 176.094 -0.602 0.000 1.035 233 V CA -3.220 58.853 62.300 -0.378 0.000 0.873 233 V CB 3.575 35.296 31.823 -0.169 0.000 0.992 233 V HN 0.007 7.527 8.190 -1.117 0.000 0.428 234 G N 4.822 113.567 108.800 -0.092 0.000 2.694 234 G HA2 0.715 4.836 3.960 0.013 0.000 0.290 234 G HA3 0.715 4.840 3.960 0.276 0.000 0.290 234 G C -2.316 172.641 174.900 0.096 0.000 1.386 234 G CA -0.705 44.435 45.100 0.067 0.000 0.872 234 G HN 0.805 9.037 8.290 0.077 0.104 0.475 235 S N -1.869 113.881 115.700 0.084 0.000 3.867 235 S HA -0.459 4.029 4.470 0.030 0.000 0.334 235 S C -1.202 173.404 174.600 0.009 0.000 1.069 235 S CA 0.583 58.807 58.200 0.040 0.000 0.977 235 S CB -1.917 61.306 63.200 0.038 0.000 0.889 235 S HN 0.027 8.398 8.310 0.102 0.000 0.484 236 L N -2.547 118.687 121.223 0.019 0.000 2.335 236 L HA 0.310 4.648 4.340 -0.004 0.000 0.268 236 L C -0.897 175.929 176.870 -0.074 0.000 1.016 236 L CA -2.199 52.643 54.840 0.003 0.000 0.805 236 L CB 2.472 44.554 42.059 0.039 0.000 1.311 236 L HN -0.565 7.593 8.230 0.059 0.107 0.456 237 H N 0.884 119.856 119.070 -0.164 0.000 2.562 237 H HA 0.126 4.306 4.556 -0.626 0.000 0.314 237 H C 0.736 175.952 175.328 -0.188 0.000 1.079 237 H CA -0.392 55.456 56.048 -0.335 0.000 1.349 237 H CB 0.787 30.402 29.762 -0.245 0.000 1.432 237 H HN 0.100 8.419 8.280 0.065 0.000 0.479 238 F N 6.259 126.389 119.950 0.301 0.000 2.111 238 F HA -0.363 4.229 4.527 0.108 0.000 0.300 238 F C 1.036 176.917 175.800 0.135 0.000 1.088 238 F CA 1.940 60.050 58.000 0.182 0.000 1.243 238 F CB -1.210 37.881 39.000 0.151 0.000 0.996 238 F HN 0.674 8.193 8.300 -1.301 0.000 0.483 239 N N -2.265 116.584 118.700 0.248 0.000 2.094 239 N HA -0.256 4.523 4.740 0.065 0.000 0.191 239 N C 0.858 176.376 175.510 0.013 0.000 1.023 239 N CA 1.449 54.510 53.050 0.019 0.000 0.857 239 N CB 0.683 39.018 38.487 -0.254 0.000 1.013 239 N HN -0.874 7.735 8.380 0.398 0.010 0.426 240 I N -0.202 120.381 120.570 0.021 0.000 3.110 240 I HA -0.272 3.897 4.170 -0.002 0.000 0.305 240 I C 0.115 176.245 176.117 0.023 0.000 1.232 240 I CA 1.055 62.367 61.300 0.020 0.000 1.431 240 I CB -0.309 37.714 38.000 0.040 0.000 1.320 240 I HN 0.092 8.210 8.210 0.039 0.115 0.583 241 T N -0.738 113.819 114.554 0.005 0.000 2.804 241 T HA 0.279 4.624 4.350 -0.007 0.000 0.290 241 T C 0.449 175.132 174.700 -0.028 0.000 1.099 241 T CA -2.362 59.733 62.100 -0.009 0.000 1.011 241 T CB 2.116 70.980 68.868 -0.007 0.000 1.291 241 T HN -0.435 7.808 8.240 0.006 0.000 0.523 242 E N -0.014 120.162 120.200 -0.041 0.000 2.110 242 E HA -0.358 3.937 4.350 -0.092 0.000 0.193 242 E C 1.787 178.360 176.600 -0.046 0.000 0.988 242 E CA 4.299 60.661 56.400 -0.063 0.000 0.804 242 E CB -0.196 29.467 29.700 -0.062 0.000 0.745 242 E HN 0.532 8.871 8.360 -0.035 0.000 0.458 243 D N -1.273 119.112 120.400 -0.024 0.000 2.178 243 D HA -0.247 4.384 4.640 -0.014 0.000 0.201 243 D C 2.128 178.434 176.300 0.011 0.000 0.980 243 D CA 3.046 57.040 54.000 -0.009 0.000 0.842 243 D CB -0.587 40.210 40.800 -0.005 0.000 0.948 243 D HN -0.191 8.150 8.370 -0.022 0.015 0.472 244 M N -1.089 118.522 119.600 0.018 0.000 2.156 244 M HA -0.267 4.252 4.480 0.064 0.000 0.264 244 M C 2.352 178.710 176.300 0.098 0.000 1.067 244 M CA 3.597 58.930 55.300 0.056 0.000 1.131 244 M CB 0.111 32.741 32.600 0.051 0.000 1.368 244 M HN -0.779 7.393 8.290 0.004 0.120 0.416 245 L N -1.498 119.742 121.223 0.028 0.000 2.056 245 L HA -0.407 4.000 4.340 0.113 0.000 0.207 245 L C 1.946 178.829 176.870 0.023 0.000 1.078 245 L CA 3.274 58.092 54.840 -0.037 0.000 0.749 245 L CB -0.608 41.284 42.059 -0.279 0.000 0.901 245 L HN -0.391 7.752 8.230 -0.015 0.077 0.433 246 R N -1.393 119.099 120.500 -0.013 0.000 2.092 246 R HA -0.320 4.013 4.340 -0.012 0.000 0.231 246 R C 2.601 178.954 176.300 0.090 0.000 1.119 246 R CA 3.461 59.568 56.100 0.012 0.000 0.970 246 R CB -0.712 29.570 30.300 -0.030 0.000 0.864 246 R HN 0.477 8.724 8.270 -0.037 0.000 0.440 247 G N -1.027 107.824 108.800 0.085 0.000 2.422 247 G HA2 -0.228 3.757 3.960 0.042 0.000 0.218 247 G HA3 -0.228 3.768 3.960 0.060 0.000 0.218 247 G C 0.681 175.642 174.900 0.102 0.000 1.140 247 G CA 1.450 46.594 45.100 0.073 0.000 0.775 247 G HN -0.300 8.030 8.290 0.068 0.000 0.545 248 I N -0.375 120.331 120.570 0.226 0.000 2.400 248 I HA -0.226 3.988 4.170 0.072 0.000 0.248 248 I C 0.671 176.989 176.117 0.336 0.000 1.109 248 I CA 2.324 63.781 61.300 0.261 0.000 1.425 248 I CB 0.651 38.922 38.000 0.450 0.000 1.094 248 I HN -0.744 7.610 8.210 0.265 0.015 0.425 249 F N -4.220 115.875 119.950 0.241 0.000 2.811 249 F HA -0.023 4.957 4.527 0.755 0.000 0.301 249 F C 1.198 177.152 175.800 0.257 0.000 1.151 249 F CA 0.320 58.565 58.000 0.409 0.000 1.412 249 F CB -0.159 39.019 39.000 0.297 0.000 1.113 249 F HN 0.047 8.725 8.300 0.811 0.109 0.579 250 E N 2.075 122.417 120.200 0.237 0.000 2.016 250 E HA -0.096 4.321 4.350 0.111 0.000 0.190 250 E C -0.109 176.528 176.600 0.061 0.000 0.985 250 E CA 3.146 59.611 56.400 0.108 0.000 0.802 250 E CB -1.914 27.809 29.700 0.039 0.000 0.762 250 E HN -0.417 7.882 8.360 0.215 0.189 0.448 251 P HA -0.092 4.269 4.420 -0.098 0.000 0.239 251 P C -0.762 176.408 177.300 -0.218 0.000 1.184 251 P CA 1.749 64.730 63.100 -0.200 0.000 0.760 251 P CB -0.727 30.760 31.700 -0.356 0.000 0.884 252 F N -2.982 117.009 119.950 0.069 0.000 2.559 252 F HA 0.228 4.729 4.527 -0.042 0.000 0.286 252 F C -0.650 175.228 175.800 0.130 0.000 1.108 252 F CA -0.400 57.619 58.000 0.031 0.000 1.436 252 F CB 1.394 40.360 39.000 -0.058 0.000 1.130 252 F HN -0.465 7.694 8.300 0.138 0.223 0.584 253 G N -4.728 104.396 108.800 0.540 0.000 2.473 253 G HA2 -0.018 4.138 3.960 0.325 0.000 0.298 253 G HA3 -0.018 4.357 3.960 0.691 0.000 0.298 253 G C -2.486 172.707 174.900 0.487 0.000 1.575 253 G CA -0.291 45.147 45.100 0.564 0.000 0.846 253 G HN -0.942 7.654 8.290 0.509 0.000 0.585 254 K N 1.848 122.428 120.400 0.301 0.000 2.402 254 K HA -0.278 4.093 4.320 0.085 0.000 0.279 254 K C -0.540 176.064 176.600 0.007 0.000 1.082 254 K CA 0.813 57.179 56.287 0.132 0.000 1.080 254 K CB 0.071 32.636 32.500 0.108 0.000 0.899 254 K HN 0.178 8.596 8.250 0.280 0.000 0.469 255 I N 6.435 126.917 120.570 -0.147 0.000 2.396 255 I HA -0.222 3.578 4.170 -0.617 0.000 0.289 255 I C -0.001 176.021 176.117 -0.158 0.000 1.056 255 I CA 0.697 61.800 61.300 -0.328 0.000 1.365 255 I CB 0.237 38.053 38.000 -0.307 0.000 1.407 255 I HN 0.114 8.279 8.210 -0.076 0.000 0.509 256 D N 9.676 129.994 120.400 -0.137 0.000 2.162 256 D HA -0.007 4.610 4.640 -0.038 0.000 0.205 256 D C -0.391 175.871 176.300 -0.063 0.000 0.964 256 D CA 1.639 55.604 54.000 -0.058 0.000 0.847 256 D CB 1.321 42.112 40.800 -0.014 0.000 0.988 256 D HN 0.587 8.738 8.370 -0.190 0.104 0.480 257 N N -3.022 115.626 118.700 -0.087 0.000 2.815 257 N HA 0.115 4.812 4.740 -0.072 0.000 0.253 257 N C -2.563 172.893 175.510 -0.090 0.000 1.202 257 N CA 0.290 53.297 53.050 -0.072 0.000 0.925 257 N CB 3.130 41.592 38.487 -0.042 0.000 1.622 257 N HN -0.783 7.527 8.380 -0.116 0.000 0.497 258 I N 1.266 121.784 120.570 -0.088 0.000 2.498 258 I HA 0.516 4.762 4.170 -0.101 -0.136 0.290 258 I C -1.025 175.051 176.117 -0.068 0.000 1.032 258 I CA -1.163 60.076 61.300 -0.101 0.000 1.073 258 I CB 2.641 40.554 38.000 -0.146 0.000 1.251 258 I HN 0.060 8.225 8.210 -0.076 0.000 0.426 259 V N 3.096 122.983 119.914 -0.045 0.000 2.577 259 V HA 0.514 4.607 4.120 -0.046 0.000 0.303 259 V C -1.839 174.224 176.094 -0.051 0.000 1.042 259 V CA -1.520 60.762 62.300 -0.030 0.000 0.872 259 V CB 2.753 34.578 31.823 0.004 0.000 0.998 259 V HN 0.807 8.978 8.190 -0.032 0.000 0.423 260 L N 5.811 126.980 121.223 -0.090 0.000 2.312 260 L HA 0.175 4.382 4.340 -0.223 0.000 0.281 260 L C -0.268 176.494 176.870 -0.182 0.000 1.070 260 L CA -0.702 54.041 54.840 -0.161 0.000 0.805 260 L CB 1.071 43.052 42.059 -0.130 0.000 1.174 260 L HN 0.464 8.650 8.230 -0.073 0.000 0.434 261 M N 3.423 122.792 119.600 -0.384 0.000 2.238 261 M HA 0.261 4.649 4.480 -0.153 0.000 0.350 261 M C -1.173 174.914 176.300 -0.355 0.000 1.138 261 M CA -1.964 53.098 55.300 -0.396 0.000 1.040 261 M CB -0.062 32.179 32.600 -0.598 0.000 1.639 261 M HN -0.124 7.825 8.290 -0.568 0.000 0.451 262 K N 1.476 121.838 120.400 -0.064 0.000 2.283 262 K HA 0.284 4.667 4.320 0.106 0.000 0.257 262 K C -1.247 175.417 176.600 0.108 0.000 1.066 262 K CA -0.987 55.327 56.287 0.046 0.000 0.891 262 K CB 2.361 34.864 32.500 0.005 0.000 1.438 262 K HN 0.165 8.399 8.250 -0.027 0.000 0.464 263 D N -1.821 118.628 120.400 0.082 0.000 2.549 263 D HA 0.159 4.852 4.640 0.089 0.000 0.270 263 D C 1.176 177.496 176.300 0.034 0.000 1.181 263 D CA -1.014 53.026 54.000 0.066 0.000 1.070 263 D CB 2.043 42.872 40.800 0.047 0.000 1.154 263 D HN 0.074 8.479 8.370 0.059 0.000 0.602 264 S N -1.017 114.699 115.700 0.026 0.000 2.807 264 S HA 0.056 4.533 4.470 0.012 0.000 0.247 264 S C 0.776 175.379 174.600 0.006 0.000 1.078 264 S CA 1.503 59.712 58.200 0.015 0.000 0.867 264 S CB 1.348 64.559 63.200 0.018 0.000 0.797 264 S HN 0.178 8.505 8.310 0.029 0.000 0.515 265 D N 2.337 122.740 120.400 0.005 0.000 2.264 265 D HA -0.055 4.584 4.640 -0.001 0.000 0.208 265 D C 0.848 177.142 176.300 -0.010 0.000 0.966 265 D CA 2.536 56.535 54.000 -0.001 0.000 0.864 265 D CB 0.139 40.939 40.800 0.000 0.000 0.933 265 D HN 0.266 8.733 8.370 0.011 -0.090 0.499 266 T N -5.166 109.379 114.554 -0.014 0.000 3.026 266 T HA 0.112 4.443 4.350 -0.032 0.000 0.245 266 T C 0.932 175.610 174.700 -0.036 0.000 1.004 266 T CA -0.025 62.056 62.100 -0.031 0.000 1.069 266 T CB 1.090 69.931 68.868 -0.045 0.000 1.005 266 T HN -0.742 7.582 8.240 -0.006 -0.088 0.472 267 G N 1.656 110.443 108.800 -0.022 0.000 2.203 267 G HA2 -0.333 3.809 3.960 -0.007 0.000 0.263 267 G HA3 -0.333 3.616 3.960 -0.019 0.000 0.263 267 G C -0.677 174.199 174.900 -0.041 0.000 1.012 267 G CA 0.508 45.596 45.100 -0.021 0.000 0.749 267 G HN -0.105 8.099 8.290 -0.010 0.080 0.512 268 R N 0.303 120.761 120.500 -0.071 0.000 2.288 268 R HA 0.215 4.486 4.340 -0.114 0.000 0.326 268 R C -0.966 175.263 176.300 -0.118 0.000 0.959 268 R CA -2.442 53.573 56.100 -0.142 0.000 0.834 268 R CB 1.112 31.256 30.300 -0.260 0.000 1.157 268 R HN -0.768 7.430 8.270 -0.061 0.035 0.470 269 S N 4.690 120.364 115.700 -0.042 0.000 3.448 269 S HA -0.287 4.224 4.470 0.069 0.000 0.408 269 S C 1.163 175.851 174.600 0.147 0.000 1.128 269 S CA 0.646 58.886 58.200 0.067 0.000 1.339 269 S CB -0.388 62.878 63.200 0.110 0.000 0.915 269 S HN 0.495 8.784 8.310 -0.034 0.000 0.546 270 K N 5.044 125.585 120.400 0.234 0.000 2.218 270 K HA -0.248 4.144 4.320 0.121 0.000 0.205 270 K C 0.716 177.561 176.600 0.408 0.000 1.046 270 K CA 1.718 58.163 56.287 0.264 0.000 0.933 270 K CB 0.122 32.756 32.500 0.224 0.000 0.728 270 K HN 0.494 8.913 8.250 0.280 0.000 0.454 271 G N -3.759 105.308 108.800 0.446 0.000 2.247 271 G HA2 -0.186 3.939 3.960 0.276 0.000 0.111 271 G HA3 -0.186 4.038 3.960 0.274 -0.099 0.111 271 G C -1.679 173.382 174.900 0.267 0.000 1.045 271 G CA -0.388 44.903 45.100 0.318 0.000 0.715 271 G HN 0.220 8.742 8.290 0.439 0.031 0.485 272 Y N -3.755 116.504 120.300 -0.067 0.000 2.625 272 Y HA 0.987 5.477 4.550 -0.305 -0.123 0.338 272 Y C -2.572 173.145 175.900 -0.305 0.000 1.123 272 Y CA -3.640 54.304 58.100 -0.260 0.000 1.046 272 Y CB 1.667 39.954 38.460 -0.288 0.000 1.299 272 Y HN -0.697 7.777 8.280 0.322 0.000 0.464 273 G N -2.238 106.174 108.800 -0.647 0.000 2.600 273 G HA2 0.534 4.113 3.960 -0.635 0.000 0.293 273 G HA3 0.534 4.244 3.960 -0.417 0.000 0.293 273 G C -3.497 171.003 174.900 -0.667 0.000 1.408 273 G CA 0.014 44.754 45.100 -0.599 0.000 0.782 273 G HN 0.328 8.182 8.290 -0.727 0.000 0.482 274 F N -1.710 118.106 119.950 -0.224 0.000 2.520 274 F HA 0.659 5.141 4.527 -0.076 0.000 0.322 274 F C -1.471 174.255 175.800 -0.123 0.000 1.103 274 F CA -0.930 57.004 58.000 -0.110 0.000 0.926 274 F CB 4.440 43.420 39.000 -0.034 0.000 1.154 274 F HN 0.603 8.863 8.300 -0.066 0.000 0.453 275 I N 1.465 122.111 120.570 0.128 0.000 2.619 275 I HA 0.546 4.835 4.170 -0.046 -0.147 0.292 275 I C -1.411 174.787 176.117 0.134 0.000 1.100 275 I CA -0.796 60.510 61.300 0.011 0.000 1.043 275 I CB 4.544 42.440 38.000 -0.174 0.000 1.239 275 I HN 0.631 8.978 8.210 0.228 0.000 0.420 276 T N 6.847 121.423 114.554 0.037 0.000 2.792 276 T HA 0.568 5.186 4.350 0.250 -0.119 0.280 276 T C -0.820 173.895 174.700 0.026 0.000 0.990 276 T CA -0.201 61.969 62.100 0.115 0.000 0.960 276 T CB 1.690 70.604 68.868 0.078 0.000 0.939 276 T HN 0.211 8.417 8.240 -0.056 0.000 0.439 277 F N 5.808 125.825 119.950 0.110 0.000 2.377 277 F HA 0.554 5.273 4.527 0.106 -0.128 0.335 277 F C 0.528 176.375 175.800 0.079 0.000 1.099 277 F CA -0.411 57.652 58.000 0.105 0.000 1.072 277 F CB 2.122 41.196 39.000 0.122 0.000 1.417 277 F HN 0.090 8.697 8.300 0.511 0.000 0.495 278 S N -2.415 113.463 115.700 0.296 0.000 2.460 278 S HA -0.068 4.480 4.470 0.130 0.000 0.226 278 S C -0.906 173.787 174.600 0.155 0.000 1.057 278 S CA 1.290 59.592 58.200 0.170 0.000 0.948 278 S CB 1.199 64.476 63.200 0.129 0.000 0.822 278 S HN -0.106 8.443 8.310 0.399 0.000 0.512 279 D N -0.401 120.104 120.400 0.175 0.000 2.350 279 D HA 0.263 4.958 4.640 0.091 0.000 0.245 279 D C -0.099 176.256 176.300 0.091 0.000 1.036 279 D CA -0.539 53.527 54.000 0.109 0.000 0.848 279 D CB 2.950 43.799 40.800 0.082 0.000 1.307 279 D HN -0.181 8.331 8.370 0.238 0.000 0.469 280 S N 1.193 116.932 115.700 0.065 0.000 2.382 280 S HA -0.389 4.127 4.470 0.076 0.000 0.228 280 S C 1.210 175.818 174.600 0.013 0.000 1.027 280 S CA 3.879 62.109 58.200 0.050 0.000 0.991 280 S CB 0.361 63.582 63.200 0.035 0.000 0.823 280 S HN 0.559 8.905 8.310 0.059 0.000 0.469 281 E N 1.371 121.573 120.200 0.004 0.000 2.077 281 E HA -0.214 4.127 4.350 -0.015 0.000 0.193 281 E C 1.933 178.497 176.600 -0.061 0.000 0.989 281 E CA 2.963 59.353 56.400 -0.017 0.000 0.800 281 E CB -0.728 28.970 29.700 -0.004 0.000 0.746 281 E HN 0.522 8.878 8.360 0.018 0.014 0.452 282 C N -0.827 118.434 119.300 -0.064 0.000 2.429 282 C HA -0.236 4.170 4.460 -0.089 0.000 0.277 282 C C 2.379 177.120 174.990 -0.415 0.000 1.262 282 C CA 3.517 62.453 59.018 -0.135 0.000 1.733 282 C CB -1.263 26.475 27.740 -0.003 0.000 2.010 282 C HN 0.057 8.278 8.230 -0.015 0.000 0.483 283 A N -0.336 122.202 122.820 -0.469 0.000 1.902 283 A HA -0.344 3.158 4.320 -1.363 0.000 0.217 283 A C 1.699 179.052 177.584 -0.386 0.000 1.181 283 A CA 3.179 54.828 52.037 -0.647 0.000 0.623 283 A CB -0.910 17.953 19.000 -0.228 0.000 0.818 283 A HN -0.279 7.725 8.150 -0.243 0.000 0.443 284 R N -1.489 118.913 120.500 -0.164 0.000 2.073 284 R HA -0.377 3.930 4.340 -0.054 0.000 0.234 284 R C 2.288 178.469 176.300 -0.199 0.000 1.134 284 R CA 3.312 59.357 56.100 -0.092 0.000 0.952 284 R CB 0.032 30.335 30.300 0.006 0.000 0.850 284 R HN -0.363 7.843 8.270 -0.106 0.000 0.433 285 R N -1.606 118.767 120.500 -0.211 0.000 2.080 285 R HA -0.372 3.861 4.340 -0.177 0.000 0.236 285 R C 2.338 178.385 176.300 -0.422 0.000 1.137 285 R CA 3.221 59.185 56.100 -0.228 0.000 0.943 285 R CB -0.388 29.829 30.300 -0.138 0.000 0.846 285 R HN -0.387 7.774 8.270 -0.183 0.000 0.431 286 A N -0.890 121.585 122.820 -0.574 0.000 1.978 286 A HA -0.302 3.011 4.320 -1.679 0.000 0.220 286 A C 1.794 178.878 177.584 -0.835 0.000 1.170 286 A CA 3.041 54.476 52.037 -1.003 0.000 0.636 286 A CB -0.427 18.080 19.000 -0.821 0.000 0.810 286 A HN -0.129 7.728 8.150 -0.489 0.000 0.448 287 L N -1.450 119.454 121.223 -0.532 0.000 2.046 287 L HA -0.367 3.765 4.340 -0.346 0.000 0.208 287 L C 1.622 178.305 176.870 -0.311 0.000 1.077 287 L CA 3.484 58.096 54.840 -0.380 0.000 0.747 287 L CB -0.259 41.581 42.059 -0.364 0.000 0.896 287 L HN -0.154 7.673 8.230 -0.488 0.110 0.432 288 E N -0.799 119.224 120.200 -0.295 0.000 2.072 288 E HA -0.321 3.939 4.350 -0.150 0.000 0.191 288 E C 2.224 178.678 176.600 -0.243 0.000 0.985 288 E CA 2.585 58.859 56.400 -0.209 0.000 0.801 288 E CB -0.241 29.364 29.700 -0.160 0.000 0.750 288 E HN -0.371 7.714 8.360 -0.314 0.087 0.452 289 Q N -3.243 116.314 119.800 -0.406 0.000 2.123 289 Q HA -0.195 4.002 4.340 -0.238 0.000 0.199 289 Q C 1.541 177.289 176.000 -0.420 0.000 0.966 289 Q CA 2.085 57.630 55.803 -0.429 0.000 0.845 289 Q CB 0.532 28.875 28.738 -0.659 0.000 0.907 289 Q HN -0.262 7.699 8.270 -0.514 0.000 0.439 290 L N -5.165 115.741 121.223 -0.529 0.000 2.044 290 L HA -0.238 3.984 4.340 -0.196 0.000 0.205 290 L C 0.307 177.161 176.870 -0.028 0.000 1.075 290 L CA 1.602 56.277 54.840 -0.274 0.000 0.747 290 L CB 0.478 42.309 42.059 -0.380 0.000 0.903 290 L HN 0.018 7.726 8.230 -0.684 0.111 0.435 291 N N -1.392 117.257 118.700 -0.085 0.000 2.256 291 N HA -0.384 4.364 4.740 0.014 0.000 0.277 291 N C 0.821 176.351 175.510 0.034 0.000 1.362 291 N CA 1.633 54.673 53.050 -0.016 0.000 0.861 291 N CB -0.401 38.057 38.487 -0.048 0.000 1.136 291 N HN -0.307 7.847 8.380 -0.178 0.119 0.492 292 G N 2.967 111.808 108.800 0.068 0.000 2.212 292 G HA2 -0.420 3.572 3.960 0.054 0.000 0.255 292 G HA3 -0.420 3.572 3.960 0.053 0.000 0.255 292 G C -1.052 173.932 174.900 0.141 0.000 1.062 292 G CA 0.252 45.396 45.100 0.074 0.000 0.815 292 G HN -0.111 8.220 8.290 0.069 0.000 0.497 293 F N 1.750 121.697 119.950 -0.004 0.000 2.309 293 F HA 0.174 4.706 4.527 0.009 0.000 0.366 293 F C -0.947 174.869 175.800 0.026 0.000 1.104 293 F CA -3.250 54.756 58.000 0.011 0.000 1.179 293 F CB 0.681 39.688 39.000 0.012 0.000 1.437 293 F HN -0.357 8.078 8.300 0.227 0.000 0.528 294 E N 6.856 126.872 120.200 -0.306 0.000 2.729 294 E HA -0.226 4.137 4.350 -0.224 -0.148 0.246 294 E C -0.913 175.294 176.600 -0.656 0.000 0.984 294 E CA 1.867 58.056 56.400 -0.351 0.000 0.951 294 E CB -0.582 29.000 29.700 -0.197 0.000 0.914 294 E HN 0.422 8.717 8.360 -0.108 0.000 0.509 295 L N 4.750 125.711 121.223 -0.438 0.000 2.362 295 L HA 0.195 4.196 4.340 -0.565 0.000 0.204 295 L C -0.094 176.667 176.870 -0.182 0.000 1.060 295 L CA 1.061 55.681 54.840 -0.367 0.000 0.827 295 L CB 1.135 43.088 42.059 -0.177 0.000 1.027 295 L HN -0.008 8.058 8.230 -0.272 0.000 0.474 296 A N -2.198 120.554 122.820 -0.113 0.000 2.855 296 A HA 0.221 4.505 4.320 -0.060 0.000 0.301 296 A C -0.374 177.182 177.584 -0.046 0.000 1.076 296 A CA -0.163 51.845 52.037 -0.048 0.000 1.004 296 A CB 0.123 19.151 19.000 0.046 0.000 1.152 296 A HN 0.067 8.148 8.150 -0.116 0.000 0.531 297 G N -2.397 106.355 108.800 -0.080 0.000 2.284 297 G HA2 -0.264 3.658 3.960 -0.063 0.000 0.230 297 G HA3 -0.264 3.670 3.960 -0.043 0.000 0.230 297 G C -1.156 173.705 174.900 -0.065 0.000 1.021 297 G CA 0.079 45.142 45.100 -0.062 0.000 0.619 297 G HN 0.175 8.332 8.290 -0.118 0.061 0.510 298 R N 0.918 121.374 120.500 -0.073 0.000 2.711 298 R HA 0.501 4.809 4.340 -0.054 0.000 0.284 298 R C -2.443 173.813 176.300 -0.073 0.000 0.968 298 R CA -4.114 51.947 56.100 -0.065 0.000 0.924 298 R CB 1.852 32.115 30.300 -0.061 0.000 1.162 298 R HN -0.294 7.838 8.270 -0.076 0.093 0.465 299 P HA 0.093 4.567 4.420 -0.049 -0.083 0.271 299 P C -1.113 176.182 177.300 -0.009 0.000 1.220 299 P CA -0.016 63.066 63.100 -0.030 0.000 0.768 299 P CB 0.547 32.244 31.700 -0.005 0.000 0.848 300 M N -0.302 119.307 119.600 0.014 0.000 2.245 300 M HA 0.170 4.802 4.480 0.027 -0.136 0.292 300 M C -0.362 175.981 176.300 0.072 0.000 1.176 300 M CA -0.280 55.048 55.300 0.047 0.000 1.035 300 M CB 2.239 34.888 32.600 0.082 0.000 1.440 300 M HN -0.617 7.681 8.290 0.013 0.000 0.494 301 R N -0.941 119.614 120.500 0.093 0.000 2.338 301 R HA 0.389 4.780 4.340 0.086 0.000 0.317 301 R C -1.775 174.619 176.300 0.158 0.000 0.968 301 R CA -1.543 54.626 56.100 0.114 0.000 0.849 301 R CB 1.912 32.291 30.300 0.131 0.000 1.128 301 R HN 0.495 8.821 8.270 0.092 0.000 0.448 302 V N 4.200 124.190 119.914 0.126 0.000 2.577 302 V HA 0.687 5.102 4.120 0.205 -0.172 0.303 302 V C -0.914 175.230 176.094 0.083 0.000 1.042 302 V CA -1.427 60.951 62.300 0.130 0.000 0.872 302 V CB 3.407 35.265 31.823 0.057 0.000 0.998 302 V HN 0.442 8.684 8.190 0.087 0.000 0.423 303 G N 4.488 113.365 108.800 0.129 0.000 2.692 303 G HA2 0.302 4.249 3.960 -0.022 0.000 0.291 303 G HA3 0.302 4.297 3.960 0.058 0.000 0.291 303 G C -2.706 172.229 174.900 0.058 0.000 1.423 303 G CA -0.468 44.662 45.100 0.050 0.000 0.843 303 G HN 0.274 8.712 8.290 0.245 0.000 0.486 304 H N 1.025 120.151 119.070 0.093 0.000 2.707 304 H HA 0.069 4.709 4.556 0.140 0.000 0.359 304 H C 0.608 176.021 175.328 0.141 0.000 1.113 304 H CA 1.572 57.687 56.048 0.112 0.000 1.422 304 H CB 1.371 31.171 29.762 0.064 0.000 1.443 304 H HN 0.195 8.556 8.280 0.135 0.000 0.591 305 V N 5.661 125.782 119.914 0.346 0.000 2.379 305 V HA -0.216 4.120 4.120 0.360 0.000 0.245 305 V C 1.638 177.861 176.094 0.215 0.000 1.044 305 V CA 3.852 66.351 62.300 0.331 0.000 1.036 305 V CB 0.353 32.410 31.823 0.389 0.000 0.664 305 V HN 0.239 8.659 8.190 0.383 0.000 0.453 306 T N -0.803 113.855 114.554 0.174 0.000 3.085 306 T HA -0.160 4.241 4.350 0.085 0.000 0.263 306 T C -0.257 174.482 174.700 0.065 0.000 1.127 306 T CA -0.004 62.151 62.100 0.092 0.000 1.103 306 T CB 0.242 69.140 68.868 0.050 0.000 0.921 306 T HN -0.084 8.282 8.240 0.211 0.000 0.510 307 E N -2.280 117.978 120.200 0.098 0.000 2.294 307 E HA -0.358 4.057 4.350 0.107 0.000 0.228 307 E C -1.698 174.912 176.600 0.016 0.000 1.253 307 E CA 1.050 57.490 56.400 0.068 0.000 0.716 307 E CB -1.232 28.494 29.700 0.043 0.000 1.184 307 E HN 0.193 8.486 8.360 0.169 0.168 0.374 308 R N -1.090 119.393 120.500 -0.028 0.000 2.561 308 R HA 0.159 4.482 4.340 -0.028 0.000 0.297 308 R C -1.047 175.192 176.300 -0.102 0.000 0.969 308 R CA -0.428 55.642 56.100 -0.050 0.000 0.879 308 R CB 1.266 31.542 30.300 -0.039 0.000 1.178 308 R HN -0.202 8.029 8.270 -0.049 0.010 0.445 309 L N 3.117 124.298 121.223 -0.069 0.000 2.476 309 L HA 0.062 4.340 4.340 -0.102 0.000 0.255 309 L C -0.346 176.477 176.870 -0.080 0.000 1.218 309 L CA 0.341 55.135 54.840 -0.076 0.000 0.819 309 L CB 0.110 42.145 42.059 -0.039 0.000 1.119 309 L HN 0.111 8.315 8.230 -0.044 0.000 0.485 310 D N -2.318 118.038 120.400 -0.074 0.000 2.742 310 D HA 0.092 4.705 4.640 -0.045 0.000 0.262 310 D C -1.094 175.180 176.300 -0.043 0.000 1.240 310 D CA -0.493 53.472 54.000 -0.059 0.000 0.752 310 D CB 1.642 42.397 40.800 -0.075 0.000 1.290 310 D HN 0.163 8.491 8.370 -0.069 0.000 0.420 311 G N -2.467 106.314 108.800 -0.030 0.000 2.336 311 G HA2 -0.064 3.883 3.960 -0.020 0.000 0.300 311 G HA3 -0.064 3.884 3.960 -0.020 0.000 0.300 311 G C -1.034 173.857 174.900 -0.015 0.000 1.375 311 G CA -0.495 44.592 45.100 -0.021 0.000 0.885 311 G HN 0.026 8.299 8.290 -0.028 0.000 0.599 312 G N -0.828 107.965 108.800 -0.011 0.000 2.377 312 G HA2 0.310 4.265 3.960 -0.008 0.000 0.316 312 G HA3 0.310 4.266 3.960 -0.007 0.000 0.316 312 G C -0.633 174.262 174.900 -0.007 0.000 1.115 312 G CA -0.450 44.645 45.100 -0.008 0.000 0.952 312 G HN -0.028 8.256 8.290 -0.011 0.000 0.441 313 S N 1.882 117.578 115.700 -0.007 0.000 2.593 313 S HA 0.044 4.510 4.470 -0.007 0.000 0.269 313 S C -0.078 174.519 174.600 -0.005 0.000 1.334 313 S CA 0.076 58.272 58.200 -0.006 0.000 1.015 313 S CB 0.821 64.017 63.200 -0.006 0.000 0.912 313 S HN 0.293 8.598 8.310 -0.007 0.000 0.541 314 G N 3.307 112.105 108.800 -0.004 0.000 2.927 314 G HA2 -0.051 3.907 3.960 -0.003 0.000 0.233 314 G HA3 -0.051 3.907 3.960 -0.003 0.000 0.233 314 G C -1.988 172.910 174.900 -0.003 0.000 3.757 314 G CA -0.431 44.667 45.100 -0.003 0.000 0.546 314 G HN 0.371 8.659 8.290 -0.005 0.000 0.384 315 P HA 0.056 4.474 4.420 -0.003 0.000 0.234 315 P C 0.183 177.481 177.300 -0.002 0.000 1.167 315 P CA -0.245 62.853 63.100 -0.003 0.000 0.763 315 P CB 0.743 32.441 31.700 -0.003 0.000 0.835 316 S N -0.716 114.983 115.700 -0.002 0.000 2.553 316 S HA -0.242 4.227 4.470 -0.002 0.000 0.293 316 S C 0.211 174.810 174.600 -0.002 0.000 1.296 316 S CA 1.278 59.477 58.200 -0.002 0.000 1.046 316 S CB 0.374 63.573 63.200 -0.002 0.000 0.810 316 S HN -0.548 7.681 8.310 -0.002 0.080 0.505 317 S N 0.348 116.047 115.700 -0.002 0.000 3.614 317 S HA -0.276 4.193 4.470 -0.001 0.000 0.360 317 S C -0.870 173.730 174.600 -0.002 0.000 1.023 317 S CA 0.591 58.791 58.200 -0.001 0.000 1.114 317 S CB -0.832 62.367 63.200 -0.001 0.000 0.907 317 S HN 0.420 8.730 8.310 -0.001 0.000 0.470 318 G N 0.000 108.799 108.800 -0.002 0.000 5.446 318 G HA2 0.000 nan 3.960 nan 0.000 0.244 318 G HA3 0.000 4.022 3.960 -0.002 -0.064 0.244 318 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 318 G HN 0.000 8.282 8.290 -0.002 0.007 0.925