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 2rr4_1_A DATA FIRST_RESID 239 DATA SEQUENCE GSSGSSGEIS GFGQCLVWVQ CSFPNCGKWR RLCGNIDPSV LPDNWSCDQN DATA SEQUENCE TDVQYNRCDI PEETWTGLE 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 239 G HA2 0.000 nan 3.960 nan 0.000 0.000 239 G HA3 0.000 3.975 3.960 0.024 0.000 0.000 239 G C 0.000 174.909 174.900 0.016 0.000 0.000 239 G CA 0.000 45.112 45.100 0.021 0.000 0.000 240 S N -0.997 114.711 115.700 0.015 0.000 3.586 240 S HA -0.325 4.152 4.470 0.011 0.000 0.309 240 S C -0.737 173.868 174.600 0.008 0.000 1.195 240 S CA 1.147 59.354 58.200 0.011 0.000 0.895 240 S CB -1.187 62.020 63.200 0.011 0.000 0.983 240 S HN 0.303 8.622 8.310 0.016 0.000 0.563 241 S N -0.579 115.125 115.700 0.008 0.000 2.550 241 S HA 0.149 4.622 4.470 0.005 0.000 0.270 241 S C -0.199 174.404 174.600 0.005 0.000 1.145 241 S CA -0.857 57.346 58.200 0.006 0.000 0.852 241 S CB 1.304 64.507 63.200 0.006 0.000 1.119 241 S HN -0.451 7.842 8.310 0.009 0.022 0.465 242 G N 3.360 112.163 108.800 0.004 0.000 2.741 242 G HA2 0.200 4.162 3.960 0.003 0.000 0.301 242 G HA3 0.200 4.162 3.960 0.002 0.000 0.301 242 G C -0.981 173.921 174.900 0.003 0.000 0.834 242 G CA -0.015 45.087 45.100 0.003 0.000 1.683 242 G HN 0.321 8.613 8.290 0.003 0.000 0.506 243 S N 2.286 117.988 115.700 0.003 0.000 2.536 243 S HA 0.159 4.630 4.470 0.002 0.000 0.271 243 S C -0.984 173.617 174.600 0.002 0.000 1.134 243 S CA -0.387 57.814 58.200 0.002 0.000 0.897 243 S CB 3.609 66.811 63.200 0.003 0.000 1.094 243 S HN -0.190 8.122 8.310 0.003 0.000 0.473 244 S N 2.522 118.223 115.700 0.001 0.000 2.580 244 S HA 0.116 4.586 4.470 -0.000 0.000 0.274 244 S C 0.877 175.477 174.600 0.000 0.000 1.329 244 S CA 0.181 58.381 58.200 0.000 0.000 1.036 244 S CB 0.405 63.604 63.200 -0.000 0.000 0.919 244 S HN -0.030 8.281 8.310 0.001 0.000 0.515 245 G N 1.461 110.260 108.800 -0.001 0.000 2.546 245 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.285 245 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.285 245 G C -0.632 174.268 174.900 -0.000 0.000 1.105 245 G CA -0.279 44.821 45.100 -0.002 0.000 1.189 245 G HN 0.244 8.533 8.290 -0.002 0.000 0.534 246 E N 0.739 120.939 120.200 -0.000 0.000 2.081 246 E HA -0.078 4.275 4.350 0.005 0.000 0.270 246 E C -1.001 175.599 176.600 0.001 0.000 1.180 246 E CA 0.247 56.649 56.400 0.002 0.000 0.926 246 E CB -0.036 29.666 29.700 0.003 0.000 1.035 246 E HN 0.076 8.435 8.360 -0.002 0.000 0.418 247 I N 3.890 124.463 120.570 0.004 0.000 2.534 247 I HA 0.243 4.413 4.170 0.000 0.000 0.288 247 I C -0.750 175.375 176.117 0.013 0.000 1.077 247 I CA -0.308 60.994 61.300 0.004 0.000 1.051 247 I CB 1.967 39.968 38.000 0.001 0.000 1.234 247 I HN 0.172 8.386 8.210 0.006 0.000 0.425 248 S N 5.489 121.201 115.700 0.019 0.000 2.615 248 S HA 0.176 4.664 4.470 0.029 0.000 0.268 248 S C -0.431 174.200 174.600 0.051 0.000 1.146 248 S CA -0.365 57.855 58.200 0.034 0.000 0.818 248 S CB 1.197 64.421 63.200 0.040 0.000 1.111 248 S HN 0.424 8.743 8.310 0.014 0.000 0.465 249 G N 1.038 109.879 108.800 0.068 0.000 2.340 249 G HA2 -0.093 3.919 3.960 0.088 0.000 0.245 249 G HA3 -0.093 3.923 3.960 0.094 0.000 0.245 249 G C -0.616 174.406 174.900 0.202 0.000 1.294 249 G CA 0.366 45.529 45.100 0.104 0.000 0.896 249 G HN 0.158 8.482 8.290 0.058 0.000 0.522 250 F N 0.869 120.821 119.950 0.005 0.000 2.666 250 F HA -0.331 4.200 4.527 0.007 0.000 0.458 250 F C -0.228 175.577 175.800 0.009 0.000 0.561 250 F CA 0.811 58.815 58.000 0.007 0.000 1.129 250 F CB 0.041 39.046 39.000 0.007 0.000 1.751 250 F HN 0.026 8.434 8.300 0.181 0.000 0.275 251 G N -0.420 108.397 108.800 0.028 0.000 3.316 251 G HA2 -0.014 3.915 3.960 -0.051 0.000 0.255 251 G HA3 -0.014 3.958 3.960 0.020 0.000 0.255 251 G C -1.231 173.628 174.900 -0.070 0.000 0.880 251 G CA -0.403 44.682 45.100 -0.025 0.000 1.956 251 G HN -0.362 7.861 8.290 0.094 0.123 0.634 252 Q N 0.435 120.148 119.800 -0.145 0.000 2.286 252 Q HA 0.120 4.413 4.340 -0.079 0.000 0.257 252 Q C 0.102 176.046 176.000 -0.092 0.000 0.941 252 Q CA -0.587 55.146 55.803 -0.117 0.000 0.912 252 Q CB 0.684 29.331 28.738 -0.152 0.000 1.192 252 Q HN -0.378 7.674 8.270 -0.257 0.063 0.410 253 C N 3.371 122.633 119.300 -0.063 0.000 2.470 253 C HA 0.283 4.723 4.460 -0.033 0.000 0.350 253 C C -0.514 174.439 174.990 -0.061 0.000 1.341 253 C CA -0.326 58.665 59.018 -0.046 0.000 2.440 253 C CB 0.486 28.205 27.740 -0.034 0.000 2.295 253 C HN 0.507 8.702 8.230 -0.058 0.000 0.645 254 L N 0.197 121.393 121.223 -0.046 0.000 2.424 254 L HA 0.291 4.539 4.340 -0.153 0.000 0.258 254 L C -1.405 175.412 176.870 -0.089 0.000 0.995 254 L CA -0.525 54.253 54.840 -0.105 0.000 0.821 254 L CB 2.748 44.758 42.059 -0.082 0.000 1.383 254 L HN -0.113 8.110 8.230 -0.012 0.000 0.410 255 V N 2.805 122.590 119.914 -0.216 0.000 2.604 255 V HA 0.331 4.448 4.120 -0.005 0.000 0.305 255 V C -1.835 174.078 176.094 -0.303 0.000 1.043 255 V CA -0.797 61.415 62.300 -0.146 0.000 0.888 255 V CB 2.285 34.027 31.823 -0.135 0.000 0.995 255 V HN 0.471 8.460 8.190 -0.335 0.000 0.429 256 W N 2.889 124.103 121.300 -0.143 0.000 2.844 256 W HA 0.628 5.380 4.660 -0.155 -0.185 0.340 256 W C -0.769 175.724 176.519 -0.043 0.000 1.093 256 W CA -1.284 55.999 57.345 -0.103 0.000 1.212 256 W CB 3.262 32.651 29.460 -0.118 0.000 1.422 256 W HN -0.072 8.228 8.180 0.199 0.000 0.515 257 V N -0.652 119.268 119.914 0.011 0.000 2.638 257 V HA 0.426 4.376 4.120 -0.284 0.000 0.306 257 V C -2.011 173.775 176.094 -0.513 0.000 1.052 257 V CA -2.295 59.717 62.300 -0.480 0.000 0.885 257 V CB 2.890 33.833 31.823 -1.466 0.000 0.999 257 V HN 0.691 8.878 8.190 -0.005 0.000 0.424 258 Q N 5.390 124.741 119.800 -0.748 0.000 2.256 258 Q HA 0.149 4.153 4.340 -0.925 -0.219 0.254 258 Q C -0.119 175.781 176.000 -0.166 0.000 0.916 258 Q CA -0.840 54.416 55.803 -0.912 0.000 0.932 258 Q CB 0.808 28.573 28.738 -1.623 0.000 1.207 258 Q HN 0.109 7.978 8.270 -0.670 0.000 0.426 259 C N 7.402 126.739 119.300 0.063 0.000 2.563 259 C HA -0.185 4.493 4.460 0.364 0.000 0.411 259 C C 1.917 176.916 174.990 0.016 0.000 1.386 259 C CA 0.490 59.621 59.018 0.188 0.000 1.703 259 C CB 0.955 28.798 27.740 0.172 0.000 2.596 259 C HN 0.285 8.494 8.230 -0.034 0.000 0.605 260 S N 8.026 123.687 115.700 -0.065 0.000 2.447 260 S HA -0.151 4.236 4.470 -0.138 0.000 0.233 260 S C 0.113 174.554 174.600 -0.266 0.000 1.006 260 S CA 1.690 59.760 58.200 -0.217 0.000 0.957 260 S CB 0.139 63.127 63.200 -0.354 0.000 0.773 260 S HN 0.226 8.501 8.310 -0.058 0.000 0.507 261 F N 3.615 123.545 119.950 -0.032 0.000 2.456 261 F HA 0.262 4.774 4.527 -0.025 0.000 0.358 261 F C -1.043 174.743 175.800 -0.023 0.000 1.095 261 F CA -2.864 55.120 58.000 -0.027 0.000 1.216 261 F CB -0.472 38.511 39.000 -0.028 0.000 1.125 261 F HN -0.792 7.478 8.300 0.002 0.031 0.549 262 P HA -0.090 4.366 4.420 0.061 0.000 0.220 262 P C 0.089 177.444 177.300 0.091 0.000 1.152 262 P CA 1.674 64.830 63.100 0.094 0.000 0.812 262 P CB 0.426 32.170 31.700 0.073 0.000 0.792 263 N N -3.515 115.248 118.700 0.105 0.000 2.550 263 N HA -0.108 4.662 4.740 0.050 0.000 0.186 263 N C 0.124 175.670 175.510 0.060 0.000 1.110 263 N CA 0.936 54.021 53.050 0.059 0.000 0.912 263 N CB -1.104 37.394 38.487 0.018 0.000 0.968 263 N HN 0.205 8.673 8.380 0.147 0.000 0.448 264 C N -1.184 118.177 119.300 0.101 0.000 3.370 264 C HA 0.031 4.539 4.460 0.079 0.000 0.266 264 C C 1.188 176.227 174.990 0.082 0.000 1.700 264 C CA 1.338 60.416 59.018 0.100 0.000 1.602 264 C CB 1.129 28.961 27.740 0.154 0.000 1.778 264 C HN -0.503 7.621 8.230 0.145 0.193 0.728 265 G N 1.247 110.079 108.800 0.053 0.000 2.180 265 G HA2 -0.489 3.411 3.960 -0.100 0.000 0.263 265 G HA3 -0.489 3.479 3.960 0.014 0.000 0.263 265 G C -1.367 173.489 174.900 -0.074 0.000 0.989 265 G CA 0.814 45.897 45.100 -0.028 0.000 0.692 265 G HN 0.077 8.415 8.290 0.079 0.000 0.526 266 K N -1.897 118.511 120.400 0.013 0.000 2.326 266 K HA -0.080 4.342 4.320 0.170 0.000 0.275 266 K C -1.056 175.556 176.600 0.020 0.000 1.018 266 K CA -0.117 56.228 56.287 0.098 0.000 0.962 266 K CB 1.023 33.627 32.500 0.173 0.000 0.953 266 K HN -0.290 7.937 8.250 0.061 0.060 0.475 267 W N 1.217 122.567 121.300 0.083 0.000 2.314 267 W HA 0.507 5.432 4.660 0.071 -0.222 0.310 267 W C 0.010 176.663 176.519 0.223 0.000 1.075 267 W CA -1.169 56.223 57.345 0.078 0.000 1.253 267 W CB 1.156 30.534 29.460 -0.136 0.000 1.238 267 W HN 0.129 8.547 8.180 0.397 0.000 0.440 268 R N 1.431 122.143 120.500 0.353 0.000 2.474 268 R HA 0.470 4.915 4.340 0.176 0.000 0.295 268 R C 0.020 176.281 176.300 -0.066 0.000 0.980 268 R CA -3.023 53.193 56.100 0.194 0.000 0.934 268 R CB 1.729 32.198 30.300 0.281 0.000 1.101 268 R HN 0.263 8.648 8.270 0.192 0.000 0.469 269 R N 0.459 120.679 120.500 -0.467 0.000 2.679 269 R HA 0.257 3.950 4.340 -1.320 -0.145 0.269 269 R C -0.267 175.775 176.300 -0.430 0.000 1.076 269 R CA 0.867 56.447 56.100 -0.867 0.000 1.160 269 R CB 0.919 30.654 30.300 -0.940 0.000 1.054 269 R HN 0.353 8.407 8.270 -0.361 0.000 0.507 270 L N -2.501 118.468 121.223 -0.424 0.000 2.303 270 L HA 0.431 4.679 4.340 -0.154 0.000 0.256 270 L C 0.153 176.898 176.870 -0.207 0.000 1.034 270 L CA -2.022 52.675 54.840 -0.238 0.000 0.832 270 L CB 3.996 45.927 42.059 -0.214 0.000 1.403 270 L HN -0.315 7.565 8.230 -0.584 0.000 0.419 271 C N 1.062 120.288 119.300 -0.124 0.000 2.644 271 C HA -0.017 4.379 4.460 -0.107 0.000 0.417 271 C C 2.020 176.952 174.990 -0.096 0.000 1.304 271 C CA 0.897 59.857 59.018 -0.097 0.000 2.035 271 C CB 1.778 29.485 27.740 -0.054 0.000 2.673 271 C HN 0.756 8.932 8.230 -0.090 0.000 0.602 272 G N 6.192 114.939 108.800 -0.088 0.000 2.559 272 G HA2 -0.268 3.637 3.960 -0.092 0.000 0.216 272 G HA3 -0.268 3.649 3.960 -0.072 0.000 0.216 272 G C 0.264 175.131 174.900 -0.055 0.000 1.126 272 G CA 1.561 46.615 45.100 -0.078 0.000 0.778 272 G HN 0.576 8.814 8.290 -0.086 0.000 0.543 273 N N 0.004 118.677 118.700 -0.045 0.000 2.463 273 N HA -0.061 4.662 4.740 -0.029 0.000 0.181 273 N C 0.047 175.539 175.510 -0.031 0.000 1.078 273 N CA 0.340 53.371 53.050 -0.032 0.000 0.902 273 N CB 0.770 39.243 38.487 -0.023 0.000 0.970 273 N HN -0.086 8.207 8.380 -0.048 0.059 0.451 274 I N 0.489 121.034 120.570 -0.041 0.000 2.499 274 I HA -0.055 4.100 4.170 -0.026 0.000 0.296 274 I C -1.840 174.249 176.117 -0.047 0.000 0.992 274 I CA 0.370 61.646 61.300 -0.040 0.000 1.297 274 I CB 0.860 38.833 38.000 -0.045 0.000 1.410 274 I HN -0.405 7.607 8.210 -0.054 0.165 0.507 275 D N 4.758 125.136 120.400 -0.038 0.000 2.649 275 D HA 0.294 4.909 4.640 -0.041 0.000 0.249 275 D C -0.442 175.835 176.300 -0.039 0.000 1.112 275 D CA -3.793 50.185 54.000 -0.036 0.000 0.850 275 D CB 2.957 43.743 40.800 -0.023 0.000 1.399 275 D HN -0.100 8.253 8.370 -0.028 0.000 0.503 276 P HA -0.018 4.360 4.420 -0.070 0.000 0.225 276 P C 0.914 178.199 177.300 -0.025 0.000 1.148 276 P CA 1.146 64.218 63.100 -0.046 0.000 0.779 276 P CB 0.446 32.124 31.700 -0.035 0.000 0.780 277 S N -0.475 115.216 115.700 -0.016 0.000 2.607 277 S HA 0.015 4.482 4.470 -0.006 0.000 0.224 277 S C 0.332 174.930 174.600 -0.004 0.000 0.969 277 S CA 2.212 60.407 58.200 -0.008 0.000 0.927 277 S CB 0.328 63.524 63.200 -0.006 0.000 0.772 277 S HN 0.126 8.773 8.310 -0.017 -0.347 0.533 278 V N -4.226 115.686 119.914 -0.004 0.000 3.085 278 V HA 0.295 4.420 4.120 0.007 0.000 0.345 278 V C -1.362 174.742 176.094 0.017 0.000 1.397 278 V CA -0.558 61.745 62.300 0.005 0.000 1.165 278 V CB -0.134 31.691 31.823 0.004 0.000 1.153 278 V HN -0.268 7.746 8.190 -0.012 0.169 0.495 279 L N 2.484 123.716 121.223 0.015 0.000 2.330 279 L HA 0.506 4.893 4.340 0.079 0.000 0.271 279 L C -1.387 175.522 176.870 0.066 0.000 1.013 279 L CA -2.489 52.379 54.840 0.046 0.000 0.816 279 L CB 0.576 42.627 42.059 -0.013 0.000 1.287 279 L HN -0.746 7.422 8.230 0.002 0.064 0.435 280 P HA 0.179 4.631 4.420 0.054 0.000 0.278 280 P C -0.394 176.959 177.300 0.088 0.000 1.238 280 P CA -0.885 62.271 63.100 0.092 0.000 0.794 280 P CB 0.929 32.684 31.700 0.092 0.000 0.955 281 D N 0.476 120.899 120.400 0.039 0.000 2.350 281 D HA -0.171 4.482 4.640 0.020 0.000 0.216 281 D C -0.497 175.805 176.300 0.002 0.000 0.968 281 D CA 1.780 55.790 54.000 0.017 0.000 0.894 281 D CB -0.078 40.720 40.800 -0.002 0.000 0.909 281 D HN 0.423 8.809 8.370 0.025 0.000 0.520 282 N N -3.525 115.174 118.700 -0.001 0.000 2.338 282 N HA 0.136 4.814 4.740 -0.103 0.000 0.251 282 N C -0.861 174.609 175.510 -0.067 0.000 1.199 282 N CA -0.806 52.203 53.050 -0.069 0.000 0.879 282 N CB 0.205 38.630 38.487 -0.102 0.000 1.159 282 N HN -0.170 8.155 8.380 0.018 0.066 0.514 283 W N 3.562 124.794 121.300 -0.113 0.000 2.314 283 W HA -0.264 4.543 4.660 -0.069 -0.189 0.339 283 W C -1.439 175.013 176.519 -0.112 0.000 1.293 283 W CA 2.128 59.417 57.345 -0.092 0.000 1.288 283 W CB 0.755 30.170 29.460 -0.075 0.000 1.186 283 W HN -0.589 7.646 8.180 0.205 0.067 0.566 284 S N 3.736 118.828 115.700 -1.014 0.000 2.651 284 S HA 0.343 4.611 4.470 -0.337 0.000 0.279 284 S C 0.487 174.314 174.600 -1.288 0.000 1.148 284 S CA -2.031 55.711 58.200 -0.764 0.000 0.837 284 S CB 2.806 65.807 63.200 -0.333 0.000 1.138 284 S HN -0.001 7.357 8.310 -1.586 0.000 0.478 285 C N 0.443 119.450 119.300 -0.487 0.000 2.403 285 C HA -0.280 4.114 4.460 -0.110 0.000 0.279 285 C C 1.320 176.156 174.990 -0.256 0.000 1.269 285 C CA 3.913 62.792 59.018 -0.231 0.000 1.774 285 C CB -1.363 26.395 27.740 0.029 0.000 1.993 285 C HN 0.435 8.571 8.230 -0.155 0.000 0.496 286 D N -1.457 118.782 120.400 -0.268 0.000 2.350 286 D HA -0.135 4.630 4.640 -0.110 -0.191 0.216 286 D C 1.245 177.396 176.300 -0.248 0.000 0.968 286 D CA 2.077 55.962 54.000 -0.191 0.000 0.894 286 D CB 0.068 40.791 40.800 -0.127 0.000 0.909 286 D HN 0.218 8.405 8.370 -0.256 0.029 0.520 287 Q N -3.634 115.871 119.800 -0.492 0.000 2.220 287 Q HA 0.086 4.301 4.340 -0.208 0.000 0.205 287 Q C -0.863 175.090 176.000 -0.079 0.000 0.865 287 Q CA -0.965 54.582 55.803 -0.427 0.000 0.960 287 Q CB 0.561 28.826 28.738 -0.790 0.000 1.097 287 Q HN -0.171 7.431 8.270 -0.801 0.188 0.493 288 N N 0.253 118.979 118.700 0.042 0.000 2.482 288 N HA -0.110 5.014 4.740 0.641 0.000 0.260 288 N C 0.943 176.565 175.510 0.187 0.000 1.236 288 N CA 0.870 54.119 53.050 0.332 0.000 0.938 288 N CB 0.792 39.469 38.487 0.316 0.000 1.128 288 N HN -0.779 7.460 8.380 -0.116 0.072 0.448 289 T N -2.522 112.137 114.554 0.175 0.000 3.067 289 T HA 0.023 4.424 4.350 0.084 0.000 0.257 289 T C -0.115 174.633 174.700 0.079 0.000 1.105 289 T CA 0.844 63.003 62.100 0.097 0.000 1.104 289 T CB 0.654 69.560 68.868 0.064 0.000 0.925 289 T HN 0.421 8.784 8.240 0.205 0.000 0.498 290 D N 1.527 121.991 120.400 0.106 0.000 2.381 290 D HA 0.242 4.928 4.640 0.078 0.000 0.235 290 D C 0.597 176.967 176.300 0.118 0.000 1.068 290 D CA -0.717 53.349 54.000 0.110 0.000 0.832 290 D CB 1.989 42.872 40.800 0.138 0.000 1.101 290 D HN -0.537 7.879 8.370 0.140 0.038 0.515 291 V N 3.113 123.068 119.914 0.067 0.000 2.913 291 V HA -0.212 3.929 4.120 0.035 0.000 0.260 291 V C 1.089 177.180 176.094 -0.006 0.000 1.098 291 V CA 2.369 64.688 62.300 0.031 0.000 1.121 291 V CB -0.799 31.031 31.823 0.011 0.000 0.714 291 V HN 0.655 8.879 8.190 0.056 0.000 0.487 292 Q N -1.239 118.555 119.800 -0.010 0.000 2.369 292 Q HA -0.205 4.001 4.340 -0.223 0.000 0.206 292 Q C 0.620 176.321 176.000 -0.498 0.000 0.963 292 Q CA 2.038 57.722 55.803 -0.199 0.000 0.894 292 Q CB 0.042 28.710 28.738 -0.117 0.000 0.965 292 Q HN -0.176 8.074 8.270 0.060 0.056 0.475 293 Y N -4.895 115.442 120.300 0.062 0.000 2.777 293 Y HA 0.133 4.729 4.550 0.077 0.000 0.248 293 Y C -1.589 174.361 175.900 0.083 0.000 1.127 293 Y CA -0.856 57.294 58.100 0.084 0.000 1.149 293 Y CB 0.666 39.195 38.460 0.114 0.000 1.230 293 Y HN -0.488 7.745 8.280 0.177 0.153 0.586 294 N N -0.181 118.597 118.700 0.130 0.000 2.421 294 N HA -0.118 4.831 4.740 0.109 -0.143 0.201 294 N C -0.638 174.889 175.510 0.029 0.000 1.198 294 N CA 0.197 53.295 53.050 0.080 0.000 0.838 294 N CB 0.416 38.932 38.487 0.048 0.000 1.011 294 N HN -0.790 7.632 8.380 0.071 0.000 0.463 295 R N -3.064 117.464 120.500 0.045 0.000 2.651 295 R HA 0.236 4.571 4.340 -0.007 0.000 0.278 295 R C 0.433 176.757 176.300 0.040 0.000 1.010 295 R CA -1.017 55.093 56.100 0.016 0.000 0.896 295 R CB 3.745 34.042 30.300 -0.004 0.000 1.211 295 R HN -0.635 7.584 8.270 0.086 0.103 0.456 296 C N 3.094 122.401 119.300 0.012 0.000 2.422 296 C HA -0.115 4.380 4.460 0.059 0.000 0.286 296 C C 0.947 175.939 174.990 0.004 0.000 1.412 296 C CA 1.926 60.950 59.018 0.011 0.000 1.786 296 C CB -1.103 26.599 27.740 -0.064 0.000 1.835 296 C HN 0.810 9.032 8.230 -0.014 0.000 0.533 297 D N -1.989 118.408 120.400 -0.006 0.000 2.339 297 D HA 0.012 4.647 4.640 -0.009 0.000 0.217 297 D C -0.642 175.669 176.300 0.019 0.000 1.050 297 D CA 0.132 54.129 54.000 -0.005 0.000 0.856 297 D CB 0.194 40.979 40.800 -0.025 0.000 0.922 297 D HN 0.053 8.349 8.370 -0.009 0.068 0.518 298 I N 1.884 122.481 120.570 0.046 0.000 2.353 298 I HA 0.386 4.575 4.170 0.033 0.000 0.293 298 I C -1.624 174.583 176.117 0.151 0.000 0.992 298 I CA -3.030 58.311 61.300 0.068 0.000 1.268 298 I CB 1.223 39.245 38.000 0.036 0.000 1.387 298 I HN -0.481 7.580 8.210 0.056 0.183 0.478 299 P HA 0.063 4.580 4.420 0.161 0.000 0.271 299 P C -0.511 176.977 177.300 0.313 0.000 1.233 299 P CA -0.823 62.396 63.100 0.198 0.000 0.789 299 P CB 0.767 32.563 31.700 0.161 0.000 0.951 300 E N 0.624 120.976 120.200 0.253 0.000 2.383 300 E HA -0.109 4.384 4.350 0.237 0.000 0.264 300 E C -0.336 176.409 176.600 0.241 0.000 1.050 300 E CA -0.254 56.291 56.400 0.242 0.000 0.896 300 E CB 0.707 30.539 29.700 0.220 0.000 0.982 300 E HN 0.136 8.618 8.360 0.204 0.000 0.424 301 E N 5.646 125.921 120.200 0.124 0.000 2.383 301 E HA -0.020 4.465 4.350 0.225 0.000 0.264 301 E C -0.083 176.673 176.600 0.259 0.000 1.050 301 E CA 0.242 56.710 56.400 0.113 0.000 0.896 301 E CB 0.769 30.351 29.700 -0.197 0.000 0.982 301 E HN 0.264 8.656 8.360 0.052 0.000 0.424 302 T N 5.820 120.505 114.554 0.219 0.000 2.775 302 T HA -0.059 4.370 4.350 0.132 0.000 0.287 302 T C -0.430 174.395 174.700 0.208 0.000 0.909 302 T CA 0.327 62.525 62.100 0.163 0.000 1.081 302 T CB -0.522 68.404 68.868 0.098 0.000 0.891 302 T HN 0.327 8.693 8.240 0.210 0.000 0.544 303 W N 6.135 127.462 121.300 0.045 0.000 3.132 303 W HA 0.324 5.042 4.660 0.097 0.000 0.364 303 W C -0.326 176.204 176.519 0.018 0.000 1.129 303 W CA -1.310 56.076 57.345 0.068 0.000 1.815 303 W CB -0.251 29.282 29.460 0.122 0.000 1.099 303 W HN -0.159 8.158 8.180 0.228 0.000 0.605 304 T N -0.292 114.022 114.554 -0.401 0.000 3.007 304 T HA -0.235 3.606 4.350 -0.849 0.000 0.270 304 T C 0.263 174.810 174.700 -0.254 0.000 1.107 304 T CA 1.177 62.976 62.100 -0.500 0.000 1.118 304 T CB -0.034 68.616 68.868 -0.363 0.000 0.889 304 T HN -0.055 7.939 8.240 -0.281 0.077 0.506 305 G N 0.376 109.113 108.800 -0.104 0.000 2.570 305 G HA2 -0.086 3.861 3.960 -0.021 0.000 0.072 305 G HA3 -0.086 3.843 3.960 -0.051 0.000 0.072 305 G C -2.403 172.506 174.900 0.016 0.000 1.030 305 G CA 0.134 45.212 45.100 -0.036 0.000 1.277 305 G HN -0.520 7.685 8.290 -0.062 0.047 0.559 306 L N 1.373 122.603 121.223 0.013 0.000 2.439 306 L HA 0.493 4.860 4.340 0.044 0.000 0.270 306 L C -1.733 175.149 176.870 0.021 0.000 0.972 306 L CA 0.022 54.880 54.840 0.030 0.000 0.836 306 L CB 1.378 43.458 42.059 0.036 0.000 1.255 306 L HN 0.034 8.261 8.230 -0.004 0.000 0.404 307 E N 0.000 120.218 120.200 0.030 0.000 2.725 307 E HA 0.000 4.360 4.350 0.017 0.000 0.291 307 E CA 0.000 56.416 56.400 0.026 0.000 0.976 307 E CB 0.000 29.715 29.700 0.025 0.000 0.812 307 E HN 0.000 8.385 8.360 0.042 0.000 0.440