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 2jrb_1_A DATA FIRST_RESID 289 DATA SEQUENCE FSPETMKARR AWTDVIQTLR EHKCQPRLLY PAKLSITIDG ETKVFHDKTK DATA SEQUENCE FTQYLSTNPA LQRII 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 289 F HA 0.000 4.524 4.527 -0.005 0.000 0.279 289 F C 0.000 175.792 175.800 -0.013 0.000 0.967 289 F CA 0.000 57.997 58.000 -0.005 0.000 1.383 289 F CB 0.000 39.001 39.000 0.001 0.000 1.145 290 S N 1.691 117.508 115.700 0.195 0.000 2.401 290 S HA -0.283 4.238 4.470 0.084 0.000 0.236 290 S C -0.777 173.844 174.600 0.036 0.000 1.058 290 S CA 4.434 62.687 58.200 0.088 0.000 1.151 290 S CB -1.552 61.686 63.200 0.063 0.000 1.049 290 S HN 0.122 8.566 8.310 0.222 0.000 0.432 291 P HA -0.093 4.323 4.420 -0.007 0.000 0.214 291 P C 1.027 178.307 177.300 -0.034 0.000 1.162 291 P CA 2.211 65.310 63.100 -0.002 0.000 0.874 291 P CB -0.270 31.433 31.700 0.006 0.000 0.784 292 E N -2.418 117.755 120.200 -0.046 0.000 2.065 292 E HA -0.040 4.255 4.350 -0.092 0.000 0.191 292 E C 2.016 178.517 176.600 -0.166 0.000 0.960 292 E CA 2.495 58.835 56.400 -0.100 0.000 0.824 292 E CB -0.773 28.866 29.700 -0.102 0.000 0.793 292 E HN 0.205 8.554 8.360 -0.017 0.000 0.459 293 T N 2.320 116.732 114.554 -0.236 0.000 2.720 293 T HA -0.336 3.800 4.350 -0.357 0.000 0.268 293 T C 1.545 176.134 174.700 -0.184 0.000 1.037 293 T CA 4.604 66.500 62.100 -0.339 0.000 1.144 293 T CB -0.399 68.036 68.868 -0.721 0.000 0.864 293 T HN -0.220 7.888 8.240 -0.219 0.000 0.444 294 M N 0.762 120.305 119.600 -0.095 0.000 2.117 294 M HA -0.444 4.009 4.480 -0.044 0.000 0.262 294 M C 1.196 177.422 176.300 -0.123 0.000 1.065 294 M CA 4.436 59.698 55.300 -0.064 0.000 1.114 294 M CB 0.018 32.609 32.600 -0.014 0.000 1.361 294 M HN 0.337 8.495 8.290 -0.060 0.096 0.408 295 K N -2.401 117.919 120.400 -0.135 0.000 2.160 295 K HA -0.359 3.878 4.320 -0.137 0.000 0.206 295 K C 1.862 178.285 176.600 -0.294 0.000 1.047 295 K CA 3.158 59.344 56.287 -0.168 0.000 0.930 295 K CB -0.940 31.476 32.500 -0.140 0.000 0.720 295 K HN -0.029 8.153 8.250 -0.113 0.000 0.450 296 A N -0.995 121.618 122.820 -0.345 0.000 1.858 296 A HA -0.203 3.684 4.320 -0.720 0.000 0.216 296 A C 2.066 179.094 177.584 -0.926 0.000 1.190 296 A CA 3.095 54.767 52.037 -0.608 0.000 0.617 296 A CB -0.755 18.023 19.000 -0.371 0.000 0.827 296 A HN -0.572 7.297 8.150 -0.263 0.123 0.443 297 R N -4.112 116.107 120.500 -0.470 0.000 2.193 297 R HA -0.324 3.813 4.340 -0.338 0.000 0.213 297 R C 1.968 178.183 176.300 -0.142 0.000 1.055 297 R CA 2.147 58.098 56.100 -0.248 0.000 0.995 297 R CB -0.375 29.934 30.300 0.015 0.000 0.893 297 R HN -0.674 7.425 8.270 -0.284 0.000 0.459 298 R N 0.332 120.727 120.500 -0.174 0.000 2.073 298 R HA -0.228 4.092 4.340 -0.033 0.000 0.234 298 R C 2.606 178.857 176.300 -0.082 0.000 1.134 298 R CA 2.402 58.448 56.100 -0.089 0.000 0.952 298 R CB -0.688 29.558 30.300 -0.089 0.000 0.850 298 R HN 0.488 8.395 8.270 -0.218 0.232 0.433 299 A N 0.225 122.926 122.820 -0.200 0.000 1.865 299 A HA -0.180 4.116 4.320 -0.040 0.000 0.217 299 A C 1.613 179.274 177.584 0.128 0.000 1.191 299 A CA 2.890 54.859 52.037 -0.114 0.000 0.623 299 A CB -0.671 18.142 19.000 -0.313 0.000 0.826 299 A HN 0.023 7.975 8.150 -0.331 0.000 0.444 300 W N -4.763 116.494 121.300 -0.072 0.000 2.389 300 W HA -0.368 4.185 4.660 -0.180 0.000 0.267 300 W C 2.153 178.626 176.519 -0.077 0.000 1.219 300 W CA 0.879 58.160 57.345 -0.106 0.000 1.189 300 W CB -0.301 29.115 29.460 -0.074 0.000 1.129 300 W HN -0.388 7.575 8.180 -0.271 0.055 0.581 301 T N 0.259 114.921 114.554 0.179 0.000 2.770 301 T HA -0.284 4.123 4.350 0.095 0.000 0.258 301 T C 1.677 176.421 174.700 0.073 0.000 1.039 301 T CA 4.383 66.541 62.100 0.096 0.000 1.143 301 T CB -0.727 68.175 68.868 0.057 0.000 0.866 301 T HN -0.064 8.034 8.240 0.135 0.224 0.428 302 D N 1.760 122.201 120.400 0.068 0.000 2.104 302 D HA -0.207 4.462 4.640 0.049 0.000 0.194 302 D C 2.449 178.788 176.300 0.064 0.000 0.994 302 D CA 3.277 57.313 54.000 0.060 0.000 0.830 302 D CB -0.462 40.374 40.800 0.059 0.000 0.959 302 D HN -0.553 7.857 8.370 0.066 0.000 0.452 303 V N -5.231 114.722 119.914 0.065 0.000 2.871 303 V HA -0.222 3.936 4.120 0.064 0.000 0.256 303 V C 1.588 177.685 176.094 0.006 0.000 1.082 303 V CA 3.107 65.423 62.300 0.026 0.000 1.105 303 V CB -0.401 31.363 31.823 -0.099 0.000 0.713 303 V HN -0.672 7.572 8.190 0.090 0.000 0.473 304 I N 1.325 121.904 120.570 0.015 0.000 2.208 304 I HA -0.600 3.556 4.170 -0.024 0.000 0.245 304 I C 1.664 177.794 176.117 0.022 0.000 1.097 304 I CA 4.048 65.352 61.300 0.006 0.000 1.363 304 I CB -0.196 37.819 38.000 0.026 0.000 1.051 304 I HN -0.632 7.471 8.210 0.045 0.134 0.413 305 Q N -2.919 116.901 119.800 0.034 0.000 2.187 305 Q HA -0.225 4.133 4.340 0.031 0.000 0.199 305 Q C 1.736 177.764 176.000 0.048 0.000 0.957 305 Q CA 2.518 58.343 55.803 0.036 0.000 0.857 305 Q CB -0.312 28.447 28.738 0.035 0.000 0.929 305 Q HN -0.537 7.752 8.270 0.038 0.004 0.453 306 T N 1.829 116.419 114.554 0.059 0.000 2.732 306 T HA -0.190 4.207 4.350 0.078 0.000 0.261 306 T C 2.074 176.840 174.700 0.109 0.000 1.040 306 T CA 3.292 65.444 62.100 0.086 0.000 1.145 306 T CB 0.242 69.174 68.868 0.105 0.000 0.866 306 T HN -0.758 7.419 8.240 0.055 0.096 0.427 307 L N 0.818 122.097 121.223 0.093 0.000 2.089 307 L HA -0.381 4.048 4.340 0.148 0.000 0.213 307 L C 1.960 178.898 176.870 0.114 0.000 1.079 307 L CA 3.688 58.591 54.840 0.105 0.000 0.758 307 L CB -1.291 40.791 42.059 0.039 0.000 0.891 307 L HN 0.854 9.005 8.230 0.065 0.118 0.433 308 R N -4.330 116.214 120.500 0.074 0.000 2.249 308 R HA -0.286 4.088 4.340 0.057 0.000 0.230 308 R C 1.324 177.663 176.300 0.065 0.000 1.121 308 R CA 1.858 57.994 56.100 0.060 0.000 0.997 308 R CB -0.436 29.887 30.300 0.038 0.000 0.867 308 R HN -0.669 7.625 8.270 0.058 0.012 0.465 309 E N -3.827 116.422 120.200 0.081 0.000 2.511 309 E HA -0.138 4.222 4.350 0.016 0.000 0.196 309 E C -0.177 176.428 176.600 0.009 0.000 1.066 309 E CA 0.848 57.273 56.400 0.041 0.000 0.871 309 E CB -0.019 29.708 29.700 0.045 0.000 0.863 309 E HN 0.276 8.476 8.360 0.099 0.220 0.520 310 H N -0.183 118.907 119.070 0.033 0.000 3.664 310 H HA 0.177 4.752 4.556 0.031 0.000 0.282 310 H C -0.611 174.734 175.328 0.029 0.000 1.666 310 H CA -1.234 54.835 56.048 0.035 0.000 1.548 310 H CB 3.217 33.010 29.762 0.051 0.000 1.247 310 H HN -0.043 8.137 8.280 0.191 0.215 0.857 311 K N -1.274 119.270 120.400 0.240 0.000 2.387 311 K HA 0.179 4.551 4.320 0.087 0.000 0.203 311 K C -0.991 175.668 176.600 0.100 0.000 1.030 311 K CA -0.333 56.028 56.287 0.124 0.000 1.099 311 K CB -0.114 32.451 32.500 0.108 0.000 0.863 311 K HN 0.330 8.812 8.250 0.387 0.000 0.529 312 C N 1.405 120.772 119.300 0.112 0.000 2.225 312 C HA 0.025 4.583 4.460 0.046 -0.070 0.328 312 C C -0.526 174.490 174.990 0.044 0.000 1.187 312 C CA -0.350 58.704 59.018 0.060 0.000 1.665 312 C CB 0.149 27.915 27.740 0.043 0.000 2.253 312 C HN -0.101 8.161 8.230 0.171 0.070 0.497 313 Q N 5.108 124.923 119.800 0.024 0.000 2.271 313 Q HA 0.088 4.440 4.340 0.019 0.000 0.273 313 Q C -1.722 174.271 176.000 -0.012 0.000 1.051 313 Q CA -1.030 54.779 55.803 0.010 0.000 0.901 313 Q CB -0.060 28.680 28.738 0.004 0.000 1.174 313 Q HN 0.479 8.763 8.270 0.022 0.000 0.385 314 P HA 0.309 4.828 4.420 -0.077 -0.145 0.282 314 P C -0.998 176.266 177.300 -0.059 0.000 1.249 314 P CA -0.873 62.194 63.100 -0.056 0.000 0.806 314 P CB 1.584 33.252 31.700 -0.054 0.000 0.984 315 R N -0.788 119.657 120.500 -0.092 0.000 2.535 315 R HA 0.272 4.583 4.340 -0.048 0.000 0.274 315 R C -2.075 174.164 176.300 -0.101 0.000 1.090 315 R CA -1.603 54.453 56.100 -0.073 0.000 0.930 315 R CB 1.420 31.684 30.300 -0.060 0.000 1.223 315 R HN -0.137 8.054 8.270 -0.132 0.000 0.441 316 L N 4.950 126.139 121.223 -0.058 0.000 2.315 316 L HA 0.075 4.435 4.340 -0.111 -0.086 0.283 316 L C -1.193 175.661 176.870 -0.028 0.000 1.089 316 L CA -0.218 54.599 54.840 -0.039 0.000 0.833 316 L CB 0.604 42.693 42.059 0.050 0.000 1.170 316 L HN 0.375 8.587 8.230 -0.030 0.000 0.442 317 L N 6.328 127.520 121.223 -0.051 0.000 2.985 317 L HA 0.246 4.581 4.340 -0.009 0.000 0.201 317 L C 0.427 177.331 176.870 0.057 0.000 1.291 317 L CA -1.138 53.694 54.840 -0.014 0.000 1.141 317 L CB 0.820 42.844 42.059 -0.058 0.000 2.131 317 L HN 0.825 8.880 8.230 -0.110 0.108 0.538 318 Y N 1.424 121.687 120.300 -0.061 0.000 3.294 318 Y HA -0.336 4.227 4.550 0.021 0.000 0.368 318 Y C -0.616 175.314 175.900 0.050 0.000 1.188 318 Y CA 1.380 59.472 58.100 -0.014 0.000 1.544 318 Y CB -0.872 37.547 38.460 -0.068 0.000 1.076 318 Y HN 0.161 8.545 8.280 0.174 0.000 0.620 319 P HA -0.377 4.052 4.420 0.015 0.000 0.224 319 P C -1.166 176.252 177.300 0.197 0.000 1.154 319 P CA 2.837 65.960 63.100 0.038 0.000 0.847 319 P CB -0.156 31.570 31.700 0.044 0.000 0.769 320 A N -10.534 112.484 122.820 0.330 0.000 2.504 320 A HA 0.092 4.634 4.320 0.370 0.000 0.263 320 A C -1.374 176.549 177.584 0.565 0.000 0.885 320 A CA -0.424 51.868 52.037 0.425 0.000 1.086 320 A CB 0.570 19.806 19.000 0.394 0.000 1.203 320 A HN -0.235 8.039 8.150 0.366 0.095 0.496 321 K N 1.214 121.692 120.400 0.129 0.000 2.159 321 K HA 0.569 5.046 4.320 0.002 -0.155 0.266 321 K C -2.305 174.139 176.600 -0.259 0.000 0.975 321 K CA -1.205 55.006 56.287 -0.126 0.000 0.865 321 K CB 3.327 35.618 32.500 -0.348 0.000 1.087 321 K HN 0.582 8.784 8.250 0.122 0.122 0.446 322 L N 5.448 126.275 121.223 -0.660 0.000 2.349 322 L HA 0.603 4.724 4.340 -0.597 -0.139 0.278 322 L C -1.902 174.673 176.870 -0.492 0.000 0.996 322 L CA -2.086 52.237 54.840 -0.863 0.000 0.825 322 L CB 2.878 43.798 42.059 -1.898 0.000 1.243 322 L HN 0.132 8.016 8.230 -0.576 0.000 0.412 323 S N 5.969 121.476 115.700 -0.322 0.000 2.549 323 S HA 0.875 5.375 4.470 -0.238 -0.173 0.297 323 S C -0.845 173.663 174.600 -0.154 0.000 1.115 323 S CA -1.644 56.424 58.200 -0.220 0.000 1.059 323 S CB 2.075 65.171 63.200 -0.174 0.000 1.046 323 S HN -0.022 8.113 8.310 -0.291 0.000 0.506 324 I N -4.218 116.297 120.570 -0.091 0.000 2.769 324 I HA 0.533 4.674 4.170 -0.047 0.000 0.298 324 I C -1.079 175.024 176.117 -0.023 0.000 1.128 324 I CA -1.283 59.997 61.300 -0.033 0.000 1.031 324 I CB 4.253 42.284 38.000 0.052 0.000 1.235 324 I HN 0.027 8.175 8.210 -0.104 0.000 0.423 325 T N 5.366 119.917 114.554 -0.006 0.000 2.753 325 T HA 0.212 4.554 4.350 -0.014 0.000 0.297 325 T C -1.573 173.141 174.700 0.024 0.000 0.981 325 T CA 0.798 62.898 62.100 0.000 0.000 0.956 325 T CB 0.230 69.099 68.868 0.001 0.000 0.936 325 T HN 0.204 8.444 8.240 -0.000 0.000 0.463 326 I N 5.797 126.385 120.570 0.030 0.000 2.686 326 I HA 0.123 4.323 4.170 0.049 0.000 0.295 326 I C -0.675 175.470 176.117 0.047 0.000 1.114 326 I CA -0.632 60.699 61.300 0.053 0.000 1.038 326 I CB 3.744 41.803 38.000 0.099 0.000 1.238 326 I HN -0.513 7.706 8.210 0.016 0.000 0.420 327 D N 5.019 125.447 120.400 0.046 0.000 2.845 327 D HA -0.329 4.332 4.640 0.035 0.000 0.229 327 D C 1.189 177.504 176.300 0.025 0.000 1.170 327 D CA 0.691 54.714 54.000 0.037 0.000 0.717 327 D CB 0.082 40.908 40.800 0.044 0.000 1.073 327 D HN 0.602 9.002 8.370 0.050 0.000 0.424 328 G N -3.325 105.487 108.800 0.020 0.000 3.078 328 G HA2 -0.378 3.585 3.960 0.006 0.000 0.227 328 G HA3 -0.378 3.586 3.960 0.008 0.000 0.227 328 G C 0.023 174.923 174.900 -0.001 0.000 1.306 328 G CA 0.018 45.122 45.100 0.008 0.000 0.841 328 G HN 0.023 8.287 8.290 0.024 0.040 0.530 329 E N 2.973 123.175 120.200 0.003 0.000 2.493 329 E HA -0.126 4.213 4.350 -0.019 0.000 0.255 329 E C -0.724 175.859 176.600 -0.028 0.000 0.999 329 E CA 0.334 56.727 56.400 -0.011 0.000 0.934 329 E CB 0.461 30.162 29.700 0.001 0.000 0.940 329 E HN -0.147 8.123 8.360 0.012 0.097 0.473 330 T N 4.735 119.257 114.554 -0.053 0.000 2.889 330 T HA 0.203 4.646 4.350 -0.070 -0.134 0.291 330 T C -0.350 174.264 174.700 -0.144 0.000 0.995 330 T CA -0.097 61.952 62.100 -0.084 0.000 1.092 330 T CB 1.034 69.851 68.868 -0.084 0.000 0.954 330 T HN 0.124 8.334 8.240 -0.050 0.000 0.506 331 K N 6.608 126.886 120.400 -0.203 0.000 2.435 331 K HA 0.416 4.516 4.320 -0.368 0.000 0.251 331 K C -2.244 174.028 176.600 -0.546 0.000 0.954 331 K CA -1.510 54.544 56.287 -0.388 0.000 0.820 331 K CB 3.476 35.720 32.500 -0.427 0.000 1.292 331 K HN 0.089 8.243 8.250 -0.160 0.000 0.436 332 V N -0.525 118.851 119.914 -0.895 0.000 3.078 332 V HA 0.862 4.818 4.120 -0.571 -0.179 0.311 332 V C -1.465 173.845 176.094 -1.307 0.000 1.138 332 V CA -1.987 59.821 62.300 -0.820 0.000 1.007 332 V CB 3.234 34.797 31.823 -0.432 0.000 1.045 332 V HN 0.068 7.705 8.190 -0.922 0.000 0.432 333 F N -1.175 118.678 119.950 -0.161 0.000 2.574 333 F HA 0.427 5.007 4.527 0.089 0.000 0.313 333 F C -0.378 175.549 175.800 0.212 0.000 1.130 333 F CA -0.633 57.389 58.000 0.036 0.000 0.936 333 F CB 3.390 42.460 39.000 0.116 0.000 1.219 333 F HN -0.039 8.105 8.300 -0.259 0.000 0.445 334 H N 1.443 120.749 119.070 0.392 0.000 2.586 334 H HA 0.286 5.325 4.556 0.547 -0.154 0.273 334 H C -1.443 174.147 175.328 0.437 0.000 0.997 334 H CA -1.066 55.235 56.048 0.422 0.000 1.177 334 H CB 1.557 31.430 29.762 0.186 0.000 1.471 334 H HN 0.460 9.018 8.280 0.463 0.000 0.538 335 D N -0.875 119.899 120.400 0.623 0.000 2.787 335 D HA 0.235 4.952 4.640 0.130 0.000 0.246 335 D C -0.207 176.334 176.300 0.402 0.000 1.150 335 D CA -0.836 53.355 54.000 0.318 0.000 0.864 335 D CB 2.404 43.325 40.800 0.202 0.000 1.481 335 D HN -0.417 8.312 8.370 0.694 0.058 0.509 336 K N 3.106 123.545 120.400 0.064 0.000 2.152 336 K HA -0.407 4.172 4.320 0.432 0.000 0.206 336 K C 0.829 177.587 176.600 0.262 0.000 1.048 336 K CA 3.822 60.202 56.287 0.156 0.000 0.933 336 K CB -0.870 31.577 32.500 -0.088 0.000 0.721 336 K HN 0.503 8.660 8.250 -0.155 0.000 0.447 337 T N 2.481 117.137 114.554 0.169 0.000 2.668 337 T HA -0.234 4.179 4.350 0.104 0.000 0.262 337 T C 1.787 176.583 174.700 0.160 0.000 1.045 337 T CA 4.017 66.196 62.100 0.132 0.000 1.152 337 T CB -0.696 68.225 68.868 0.088 0.000 0.864 337 T HN -0.212 8.078 8.240 0.124 0.024 0.419 338 K N 1.434 121.970 120.400 0.228 0.000 2.089 338 K HA -0.319 4.124 4.320 0.204 0.000 0.210 338 K C 2.129 178.805 176.600 0.126 0.000 1.048 338 K CA 3.341 59.789 56.287 0.268 0.000 0.926 338 K CB -0.384 32.375 32.500 0.433 0.000 0.714 338 K HN -0.214 8.182 8.250 0.243 0.000 0.448 339 F N -0.461 119.433 119.950 -0.093 0.000 2.031 339 F HA -0.330 3.240 4.527 -1.595 0.000 0.295 339 F C 1.491 177.152 175.800 -0.232 0.000 1.133 339 F CA 3.456 61.107 58.000 -0.580 0.000 1.188 339 F CB 0.037 38.884 39.000 -0.255 0.000 0.974 339 F HN -0.403 8.146 8.300 0.420 0.004 0.473 340 T N 1.171 115.687 114.554 -0.063 0.000 2.685 340 T HA -0.540 3.665 4.350 -0.241 0.000 0.268 340 T C 2.509 177.087 174.700 -0.203 0.000 1.034 340 T CA 4.796 66.810 62.100 -0.143 0.000 1.149 340 T CB -0.561 68.323 68.868 0.026 0.000 0.860 340 T HN -0.026 8.362 8.240 0.247 0.000 0.449 341 Q N 0.838 120.571 119.800 -0.111 0.000 2.050 341 Q HA -0.302 3.994 4.340 -0.074 0.000 0.202 341 Q C 2.159 178.084 176.000 -0.124 0.000 0.980 341 Q CA 3.115 58.874 55.803 -0.074 0.000 0.840 341 Q CB -0.538 28.210 28.738 0.018 0.000 0.898 341 Q HN 0.429 8.481 8.270 -0.046 0.190 0.424 342 Y N 0.550 120.664 120.300 -0.310 0.000 2.181 342 Y HA -0.389 4.093 4.550 -0.113 0.000 0.284 342 Y C 0.806 176.506 175.900 -0.334 0.000 1.179 342 Y CA 3.154 61.070 58.100 -0.306 0.000 1.179 342 Y CB -0.150 37.977 38.460 -0.556 0.000 0.973 342 Y HN -0.128 7.985 8.280 -0.144 0.080 0.519 343 L N -6.358 114.517 121.223 -0.580 0.000 2.162 343 L HA -0.084 3.869 4.340 -0.645 0.000 0.205 343 L C 2.634 179.303 176.870 -0.334 0.000 1.086 343 L CA 1.481 56.004 54.840 -0.528 0.000 0.778 343 L CB -0.033 41.754 42.059 -0.453 0.000 0.928 343 L HN -0.560 7.232 8.230 -0.565 0.099 0.446 344 S N 1.063 116.614 115.700 -0.247 0.000 2.423 344 S HA -0.281 4.279 4.470 -0.132 -0.169 0.238 344 S C 1.446 175.956 174.600 -0.151 0.000 1.028 344 S CA 2.994 61.101 58.200 -0.154 0.000 1.000 344 S CB -0.004 63.134 63.200 -0.104 0.000 0.797 344 S HN 0.597 8.569 8.310 -0.259 0.183 0.487 345 T N -1.862 112.575 114.554 -0.195 0.000 3.086 345 T HA 0.012 4.291 4.350 -0.118 0.000 0.250 345 T C -1.009 173.558 174.700 -0.222 0.000 1.074 345 T CA -0.088 61.912 62.100 -0.167 0.000 0.988 345 T CB 0.568 69.359 68.868 -0.128 0.000 0.988 345 T HN -0.505 7.546 8.240 -0.249 0.040 0.530 346 N N 1.265 119.785 118.700 -0.301 0.000 2.726 346 N HA 0.448 5.061 4.740 -0.213 0.000 0.253 346 N C -2.094 173.280 175.510 -0.227 0.000 1.530 346 N CA -2.348 50.524 53.050 -0.297 0.000 0.772 346 N CB 0.840 39.031 38.487 -0.492 0.000 1.220 346 N HN 0.190 8.123 8.380 -0.321 0.255 0.508 347 P HA -0.205 4.328 4.420 -0.107 -0.177 0.217 347 P C 0.694 177.948 177.300 -0.078 0.000 1.148 347 P CA 2.323 65.361 63.100 -0.103 0.000 0.834 347 P CB 0.128 31.786 31.700 -0.071 0.000 0.783 348 A N -3.390 119.386 122.820 -0.074 0.000 1.915 348 A HA -0.244 4.071 4.320 -0.008 0.000 0.220 348 A C 2.314 179.897 177.584 -0.002 0.000 1.198 348 A CA 2.796 54.816 52.037 -0.028 0.000 0.647 348 A CB -0.622 18.361 19.000 -0.029 0.000 0.825 348 A HN 0.088 8.157 8.150 -0.090 0.027 0.456 349 L N -2.656 118.530 121.223 -0.061 0.000 2.023 349 L HA -0.383 3.987 4.340 0.050 0.000 0.205 349 L C 2.476 179.346 176.870 -0.000 0.000 1.073 349 L CA 2.462 57.280 54.840 -0.037 0.000 0.745 349 L CB -0.158 41.815 42.059 -0.145 0.000 0.900 349 L HN -0.454 7.699 8.230 -0.126 0.002 0.435 350 Q N -1.002 118.763 119.800 -0.059 0.000 2.082 350 Q HA -0.446 3.876 4.340 -0.029 0.000 0.211 350 Q C 2.331 178.334 176.000 0.006 0.000 1.002 350 Q CA 3.112 58.894 55.803 -0.035 0.000 0.868 350 Q CB -0.380 28.320 28.738 -0.064 0.000 0.931 350 Q HN -0.514 7.688 8.270 -0.114 0.000 0.414 351 R N -2.015 118.490 120.500 0.008 0.000 2.081 351 R HA -0.238 4.109 4.340 0.012 0.000 0.235 351 R C 2.052 178.378 176.300 0.044 0.000 1.131 351 R CA 2.623 58.735 56.100 0.019 0.000 0.960 351 R CB -0.112 30.196 30.300 0.013 0.000 0.856 351 R HN -0.194 8.074 8.270 -0.007 -0.002 0.436 352 I N -2.058 118.561 120.570 0.082 0.000 2.141 352 I HA -0.267 3.935 4.170 0.052 0.000 0.236 352 I C 1.506 177.697 176.117 0.124 0.000 1.071 352 I CA 1.771 63.137 61.300 0.110 0.000 1.345 352 I CB -0.066 38.079 38.000 0.241 0.000 1.066 352 I HN -0.843 7.351 8.210 0.090 0.070 0.406 353 I N 0.000 120.672 120.570 0.170 0.000 0.000 353 I HA 0.000 4.278 4.170 0.180 0.000 0.000 353 I CA 0.000 61.393 61.300 0.155 0.000 0.000 353 I CB 0.000 38.095 38.000 0.158 0.000 0.000 353 I HN 0.000 8.216 8.210 0.186 0.106 0.000