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 2k00_1_A DATA FIRST_RESID 309 DATA SEQUENCE GVSFFLVKEK MKGKNKLVPR LLGITKECVM RVDEKTKEVI QEWSLTNIKR DATA SEQUENCE WAASPKSFTL DFGDYQDGYY SVQTTEGEQI AQLIAGYIDI IL 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 309 G HA2 0.000 nan 3.960 nan 0.000 0.244 309 G HA3 0.000 3.861 3.960 -0.165 0.000 0.244 309 G C 0.000 174.980 174.900 0.133 0.000 0.946 309 G CA 0.000 45.080 45.100 -0.033 0.000 0.502 310 V N -5.391 114.577 119.914 0.089 0.000 3.502 310 V HA 0.246 4.624 4.120 0.431 0.000 0.288 310 V C 0.057 176.262 176.094 0.184 0.000 1.461 310 V CA -0.340 62.093 62.300 0.222 0.000 1.029 310 V CB 0.797 32.685 31.823 0.109 0.000 0.843 310 V HN 0.255 8.449 8.190 0.006 0.000 0.438 311 S N 2.749 118.415 115.700 -0.056 0.000 2.494 311 S HA 0.084 4.468 4.470 -0.144 0.000 0.312 311 S C -1.495 172.881 174.600 -0.372 0.000 1.121 311 S CA -0.037 58.063 58.200 -0.168 0.000 1.068 311 S CB -0.664 62.494 63.200 -0.069 0.000 1.141 311 S HN -0.382 7.865 8.310 -0.104 0.000 0.527 312 F N 4.034 123.837 119.950 -0.245 0.000 2.520 312 F HA 0.410 5.107 4.527 -0.018 -0.181 0.322 312 F C -0.344 175.274 175.800 -0.304 0.000 1.103 312 F CA -0.962 56.947 58.000 -0.151 0.000 0.926 312 F CB 3.715 42.680 39.000 -0.058 0.000 1.154 312 F HN -0.482 7.833 8.300 0.025 0.000 0.453 313 F N 1.797 121.842 119.950 0.158 0.000 2.443 313 F HA 0.160 4.726 4.527 0.066 0.000 0.335 313 F C -1.257 174.609 175.800 0.109 0.000 1.104 313 F CA -1.136 56.913 58.000 0.082 0.000 1.013 313 F CB 2.764 41.758 39.000 -0.010 0.000 1.136 313 F HN 0.863 9.268 8.300 0.380 0.123 0.470 314 L N 6.504 127.871 121.223 0.240 0.000 2.363 314 L HA 0.279 4.846 4.340 0.166 -0.127 0.286 314 L C -1.366 175.600 176.870 0.161 0.000 1.106 314 L CA -0.154 54.787 54.840 0.168 0.000 0.859 314 L CB 0.067 42.189 42.059 0.106 0.000 1.223 314 L HN 0.291 8.782 8.230 0.216 -0.132 0.446 315 V N 2.682 122.695 119.914 0.165 0.000 3.019 315 V HA 0.831 5.122 4.120 0.104 -0.109 0.317 315 V C -1.549 174.614 176.094 0.115 0.000 1.094 315 V CA -3.551 58.828 62.300 0.132 0.000 1.000 315 V CB 3.555 35.465 31.823 0.144 0.000 1.060 315 V HN 1.005 9.307 8.190 0.187 0.000 0.443 316 K N 0.747 121.199 120.400 0.086 0.000 2.450 316 K HA 0.557 5.132 4.320 0.093 -0.199 0.257 316 K C -0.940 175.704 176.600 0.073 0.000 0.953 316 K CA -1.314 55.020 56.287 0.080 0.000 0.844 316 K CB 2.057 34.594 32.500 0.060 0.000 1.103 316 K HN 0.621 8.812 8.250 0.069 0.100 0.429 317 E N 6.043 126.305 120.200 0.103 0.000 2.200 317 E HA 0.190 4.586 4.350 0.077 0.000 0.283 317 E C -1.321 175.333 176.600 0.091 0.000 1.015 317 E CA -0.528 55.940 56.400 0.113 0.000 0.819 317 E CB 1.879 31.700 29.700 0.201 0.000 1.081 317 E HN 0.934 9.258 8.360 0.118 0.106 0.397 318 K N 8.017 128.460 120.400 0.073 0.000 2.299 318 K HA 0.186 4.543 4.320 0.061 0.000 0.268 318 K C -0.801 175.843 176.600 0.073 0.000 1.075 318 K CA -0.888 55.437 56.287 0.063 0.000 0.936 318 K CB -0.245 32.282 32.500 0.044 0.000 1.228 318 K HN 0.472 8.759 8.250 0.061 0.000 0.454 319 M N 5.513 125.159 119.600 0.077 0.000 2.811 319 M HA 0.242 4.771 4.480 0.082 0.000 0.303 319 M C -0.088 176.246 176.300 0.057 0.000 1.227 319 M CA -1.965 53.382 55.300 0.078 0.000 0.874 319 M CB 1.436 34.090 32.600 0.091 0.000 1.681 319 M HN 0.037 8.371 8.290 0.074 0.000 0.500 320 K N -0.650 119.781 120.400 0.052 0.000 2.155 320 K HA 0.113 4.454 4.320 0.036 0.000 0.237 320 K C 1.099 177.721 176.600 0.037 0.000 1.040 320 K CA 0.460 56.771 56.287 0.040 0.000 0.912 320 K CB 0.562 33.082 32.500 0.034 0.000 1.137 320 K HN 0.045 8.330 8.250 0.057 0.000 0.498 321 G N -1.831 106.987 108.800 0.030 0.000 2.358 321 G HA2 -0.280 3.694 3.960 0.024 0.000 0.224 321 G HA3 -0.280 3.698 3.960 0.030 0.000 0.224 321 G C -1.267 173.649 174.900 0.025 0.000 1.073 321 G CA -0.039 45.078 45.100 0.027 0.000 0.635 321 G HN 0.467 8.774 8.290 0.027 0.000 0.509 322 K N -1.909 118.509 120.400 0.029 0.000 2.575 322 K HA 0.272 4.606 4.320 0.023 0.000 0.279 322 K C -1.849 174.768 176.600 0.028 0.000 0.969 322 K CA -1.688 54.615 56.287 0.026 0.000 0.868 322 K CB 2.077 34.593 32.500 0.027 0.000 1.457 322 K HN -0.616 7.550 8.250 0.033 0.104 0.426 323 N N -0.702 118.014 118.700 0.025 0.000 2.412 323 N HA -0.115 4.641 4.740 0.027 0.000 0.184 323 N C -0.221 175.306 175.510 0.028 0.000 1.101 323 N CA 0.514 53.579 53.050 0.025 0.000 0.881 323 N CB 0.467 38.967 38.487 0.021 0.000 0.969 323 N HN 0.265 8.659 8.380 0.023 0.000 0.459 324 K N 1.130 121.547 120.400 0.029 0.000 2.339 324 K HA -0.112 4.225 4.320 0.028 0.000 0.286 324 K C -0.925 175.698 176.600 0.038 0.000 1.050 324 K CA -0.228 56.077 56.287 0.031 0.000 0.956 324 K CB 0.461 32.978 32.500 0.029 0.000 0.990 324 K HN -0.658 7.543 8.250 0.028 0.066 0.475 325 L N 5.931 127.177 121.223 0.039 0.000 2.410 325 L HA -0.115 4.387 4.340 0.053 -0.130 0.273 325 L C 0.227 177.129 176.870 0.054 0.000 1.152 325 L CA 0.201 55.069 54.840 0.048 0.000 0.855 325 L CB 0.460 42.545 42.059 0.044 0.000 1.129 325 L HN 0.257 8.507 8.230 0.035 0.000 0.463 326 V N 6.912 126.866 119.914 0.068 0.000 2.385 326 V HA 0.222 4.378 4.120 0.060 0.000 0.269 326 V C -1.945 174.200 176.094 0.085 0.000 1.043 326 V CA -2.981 59.363 62.300 0.073 0.000 0.906 326 V CB 0.531 32.404 31.823 0.083 0.000 0.995 326 V HN 0.833 8.962 8.190 0.075 0.105 0.467 327 P HA 0.279 4.927 4.420 0.086 -0.177 0.266 327 P C -1.553 175.806 177.300 0.098 0.000 1.215 327 P CA -0.065 63.083 63.100 0.079 0.000 0.763 327 P CB 0.096 31.830 31.700 0.057 0.000 0.806 328 R N 4.448 125.028 120.500 0.133 0.000 2.686 328 R HA 0.473 4.894 4.340 0.135 0.000 0.286 328 R C -1.635 174.780 176.300 0.192 0.000 0.969 328 R CA -2.018 54.183 56.100 0.168 0.000 0.898 328 R CB 4.082 34.526 30.300 0.240 0.000 1.183 328 R HN 1.045 9.281 8.270 0.137 0.116 0.456 329 L N 4.990 126.328 121.223 0.192 0.000 2.282 329 L HA 0.245 4.883 4.340 0.255 -0.146 0.287 329 L C -1.616 175.486 176.870 0.388 0.000 1.075 329 L CA -0.560 54.439 54.840 0.264 0.000 0.839 329 L CB 0.360 42.516 42.059 0.161 0.000 1.219 329 L HN 0.919 9.145 8.230 0.155 0.097 0.434 330 L N 6.943 128.400 121.223 0.391 0.000 2.363 330 L HA 0.336 5.006 4.340 0.370 -0.108 0.286 330 L C -0.940 176.097 176.870 0.278 0.000 1.106 330 L CA -1.173 53.894 54.840 0.378 0.000 0.859 330 L CB 0.658 42.948 42.059 0.385 0.000 1.223 330 L HN 0.915 9.266 8.230 0.366 0.098 0.446 331 G N 8.203 117.071 108.800 0.113 0.000 2.356 331 G HA2 0.335 3.849 3.960 -0.981 0.000 0.300 331 G HA3 0.335 3.922 3.960 -0.622 0.000 0.300 331 G C -1.579 173.190 174.900 -0.218 0.000 1.107 331 G CA -0.603 44.217 45.100 -0.466 0.000 0.960 331 G HN 1.159 9.574 8.290 0.209 0.000 0.418 332 I N 7.953 128.425 120.570 -0.164 0.000 2.330 332 I HA 0.432 4.612 4.170 0.018 0.000 0.286 332 I C -1.120 174.927 176.117 -0.117 0.000 1.025 332 I CA -2.425 58.884 61.300 0.014 0.000 1.197 332 I CB -0.757 37.388 38.000 0.241 0.000 1.358 332 I HN 0.328 8.396 8.210 -0.236 0.000 0.467 333 T N 4.059 118.428 114.554 -0.308 0.000 2.927 333 T HA 0.459 4.353 4.350 -0.761 0.000 0.286 333 T C -0.117 173.990 174.700 -0.989 0.000 1.040 333 T CA -2.703 59.017 62.100 -0.634 0.000 1.010 333 T CB 2.740 71.385 68.868 -0.371 0.000 1.177 333 T HN 0.473 8.595 8.240 -0.196 0.000 0.546 334 K N -1.218 118.520 120.400 -1.103 0.000 2.589 334 K HA -0.143 3.702 4.320 -0.791 0.000 0.192 334 K C -0.199 176.251 176.600 -0.251 0.000 1.029 334 K CA 1.306 57.173 56.287 -0.699 0.000 1.031 334 K CB -1.564 30.724 32.500 -0.353 0.000 0.821 334 K HN 0.397 8.109 8.250 -0.896 0.000 0.502 335 E N -5.982 114.083 120.200 -0.224 0.000 2.608 335 E HA 0.212 4.527 4.350 -0.058 0.000 0.204 335 E C -0.940 175.624 176.600 -0.061 0.000 0.884 335 E CA -0.301 56.039 56.400 -0.100 0.000 1.533 335 E CB 2.530 32.176 29.700 -0.090 0.000 1.559 335 E HN -0.524 7.518 8.360 -0.307 0.134 0.864 336 C N -3.001 116.250 119.300 -0.082 0.000 3.295 336 C HA 0.628 5.170 4.460 0.024 -0.068 0.341 336 C C -2.186 172.803 174.990 -0.002 0.000 1.418 336 C CA -1.873 57.132 59.018 -0.021 0.000 1.240 336 C CB 3.475 31.193 27.740 -0.035 0.000 1.562 336 C HN -0.038 8.101 8.230 -0.151 0.000 0.457 337 V N 2.014 121.981 119.914 0.090 0.000 2.376 337 V HA 0.780 5.182 4.120 0.080 -0.233 0.287 337 V C -0.950 175.209 176.094 0.108 0.000 1.015 337 V CA -0.741 61.656 62.300 0.162 0.000 0.834 337 V CB 2.076 34.122 31.823 0.372 0.000 1.001 337 V HN 0.982 9.128 8.190 0.117 0.115 0.428 338 M N 6.097 125.713 119.600 0.027 0.000 2.436 338 M HA 0.865 5.386 4.480 -0.181 -0.150 0.331 338 M C -1.495 174.825 176.300 0.032 0.000 1.135 338 M CA -1.882 53.391 55.300 -0.045 0.000 0.987 338 M CB 2.905 35.495 32.600 -0.016 0.000 1.687 338 M HN 0.790 9.086 8.290 0.010 0.000 0.445 339 R N 2.751 123.203 120.500 -0.081 0.000 2.230 339 R HA 0.366 4.917 4.340 0.151 -0.121 0.337 339 R C -1.391 174.936 176.300 0.045 0.000 1.063 339 R CA -0.733 55.378 56.100 0.018 0.000 0.935 339 R CB 0.339 30.585 30.300 -0.090 0.000 1.121 339 R HN 1.059 9.062 8.270 -0.258 0.111 0.486 340 V N 5.484 125.481 119.914 0.139 0.000 2.481 340 V HA 0.424 4.763 4.120 0.044 -0.192 0.286 340 V C -0.745 175.387 176.094 0.064 0.000 1.042 340 V CA -1.632 60.722 62.300 0.091 0.000 0.928 340 V CB 1.515 33.402 31.823 0.106 0.000 0.986 340 V HN 0.839 9.164 8.190 0.225 0.000 0.462 341 D N 5.950 126.365 120.400 0.024 0.000 2.424 341 D HA -0.132 4.537 4.640 0.048 0.000 0.244 341 D C 0.236 176.539 176.300 0.005 0.000 1.134 341 D CA 1.234 55.248 54.000 0.024 0.000 0.881 341 D CB 2.332 43.138 40.800 0.009 0.000 1.191 341 D HN 0.458 8.726 8.370 0.007 0.106 0.445 342 E N 5.211 125.422 120.200 0.019 0.000 2.150 342 E HA -0.295 4.049 4.350 -0.011 0.000 0.193 342 E C 1.533 178.123 176.600 -0.017 0.000 0.985 342 E CA 2.668 59.070 56.400 0.004 0.000 0.814 342 E CB 0.454 30.170 29.700 0.027 0.000 0.752 342 E HN 0.195 8.578 8.360 0.037 0.000 0.466 343 K N -4.519 115.876 120.400 -0.009 0.000 2.287 343 K HA 0.047 4.356 4.320 -0.020 0.000 0.199 343 K C 2.121 178.708 176.600 -0.021 0.000 1.061 343 K CA 1.979 58.258 56.287 -0.014 0.000 0.976 343 K CB 0.498 32.996 32.500 -0.004 0.000 0.898 343 K HN -0.198 8.329 8.250 0.001 -0.276 0.492 344 T N 0.328 114.871 114.554 -0.017 0.000 3.014 344 T HA -0.088 4.249 4.350 -0.020 0.000 0.263 344 T C -0.413 174.266 174.700 -0.035 0.000 1.078 344 T CA 1.497 63.585 62.100 -0.021 0.000 1.135 344 T CB 0.531 69.391 68.868 -0.014 0.000 0.895 344 T HN -0.010 8.682 8.240 -0.010 -0.457 0.480 345 K N -2.417 117.956 120.400 -0.045 0.000 3.209 345 K HA -0.284 4.123 4.320 -0.094 -0.143 0.289 345 K C -1.625 174.939 176.600 -0.060 0.000 1.191 345 K CA 0.719 56.962 56.287 -0.074 0.000 0.851 345 K CB -1.860 30.586 32.500 -0.089 0.000 1.242 345 K HN -0.333 7.772 8.250 -0.036 0.123 0.480 346 E N -2.187 117.991 120.200 -0.036 0.000 2.222 346 E HA 0.155 4.486 4.350 -0.031 0.000 0.272 346 E C -0.672 175.916 176.600 -0.021 0.000 0.982 346 E CA -1.412 54.970 56.400 -0.029 0.000 0.842 346 E CB 1.622 31.307 29.700 -0.026 0.000 1.144 346 E HN -0.377 7.924 8.360 -0.029 0.042 0.397 347 V N 4.407 124.308 119.914 -0.022 0.000 2.408 347 V HA -0.100 4.153 4.120 -0.011 -0.140 0.267 347 V C 0.192 176.247 176.094 -0.064 0.000 1.047 347 V CA 1.364 63.646 62.300 -0.030 0.000 0.937 347 V CB -0.275 31.530 31.823 -0.029 0.000 0.999 347 V HN 0.573 8.749 8.190 -0.024 0.000 0.472 348 I N 9.144 129.665 120.570 -0.081 0.000 2.429 348 I HA -0.122 4.002 4.170 -0.077 0.000 0.247 348 I C -0.032 175.976 176.117 -0.181 0.000 1.099 348 I CA 2.108 63.347 61.300 -0.101 0.000 1.422 348 I CB 0.934 38.890 38.000 -0.073 0.000 1.112 348 I HN 0.965 9.135 8.210 -0.066 0.000 0.430 349 Q N -1.680 117.945 119.800 -0.292 0.000 2.353 349 Q HA 0.175 4.270 4.340 -0.407 0.000 0.275 349 Q C -2.750 172.827 176.000 -0.704 0.000 1.029 349 Q CA -0.298 55.195 55.803 -0.516 0.000 0.848 349 Q CB 3.689 32.037 28.738 -0.650 0.000 1.390 349 Q HN -0.843 7.272 8.270 -0.259 0.000 0.401 350 E N 5.819 125.585 120.200 -0.723 0.000 2.272 350 E HA 0.693 4.899 4.350 -0.544 -0.182 0.269 350 E C -1.596 174.624 176.600 -0.635 0.000 0.877 350 E CA -1.939 54.118 56.400 -0.571 0.000 0.755 350 E CB 3.144 32.687 29.700 -0.263 0.000 1.192 350 E HN 0.246 8.228 8.360 -0.630 0.000 0.422 351 W N 3.186 124.361 121.300 -0.209 0.000 2.781 351 W HA 0.396 4.837 4.660 -0.366 0.000 0.345 351 W C -0.884 175.520 176.519 -0.191 0.000 1.085 351 W CA -1.454 55.693 57.345 -0.329 0.000 1.198 351 W CB 3.534 32.636 29.460 -0.598 0.000 1.423 351 W HN 1.050 9.047 8.180 -0.106 0.119 0.532 352 S N 0.333 116.051 115.700 0.030 0.000 2.601 352 S HA 0.216 4.708 4.470 0.036 0.000 0.271 352 S C 1.465 176.113 174.600 0.081 0.000 1.305 352 S CA 0.008 58.229 58.200 0.035 0.000 1.022 352 S CB 1.442 64.650 63.200 0.014 0.000 0.940 352 S HN 0.338 8.607 8.310 -0.069 0.000 0.525 353 L N 1.361 122.634 121.223 0.084 0.000 2.201 353 L HA -0.189 4.243 4.340 0.154 0.000 0.212 353 L C 1.471 178.409 176.870 0.113 0.000 1.105 353 L CA 2.844 57.753 54.840 0.115 0.000 0.775 353 L CB -0.378 41.739 42.059 0.097 0.000 0.913 353 L HN 0.288 8.552 8.230 0.058 0.000 0.440 354 T N -7.066 107.537 114.554 0.081 0.000 3.113 354 T HA -0.222 4.178 4.350 0.082 0.000 0.263 354 T C 0.225 174.971 174.700 0.076 0.000 1.143 354 T CA 1.501 63.646 62.100 0.076 0.000 1.090 354 T CB -0.874 68.031 68.868 0.062 0.000 0.922 354 T HN 0.201 8.447 8.240 0.066 0.034 0.521 355 N N 0.424 119.166 118.700 0.070 0.000 2.251 355 N HA 0.124 4.913 4.740 0.081 0.000 0.217 355 N C -1.782 173.819 175.510 0.153 0.000 1.124 355 N CA 0.211 53.299 53.050 0.063 0.000 0.843 355 N CB 1.536 39.929 38.487 -0.157 0.000 1.024 355 N HN -0.626 7.606 8.380 0.075 0.193 0.501 356 I N 0.552 121.207 120.570 0.143 0.000 2.301 356 I HA -0.086 4.105 4.170 0.034 0.000 0.292 356 I C -0.609 175.538 176.117 0.049 0.000 1.046 356 I CA 0.761 62.127 61.300 0.110 0.000 1.282 356 I CB -0.634 37.496 38.000 0.217 0.000 1.409 356 I HN -0.644 7.562 8.210 0.133 0.084 0.484 357 K N 9.071 129.451 120.400 -0.033 0.000 2.098 357 K HA -0.082 4.213 4.320 -0.042 0.000 0.203 357 K C -0.021 176.473 176.600 -0.176 0.000 1.051 357 K CA 1.274 57.515 56.287 -0.076 0.000 0.957 357 K CB 1.279 33.737 32.500 -0.069 0.000 0.738 357 K HN 0.480 8.686 8.250 -0.072 0.000 0.447 358 R N -6.287 114.070 120.500 -0.237 0.000 2.764 358 R HA 0.187 4.183 4.340 -0.573 0.000 0.276 358 R C -2.725 173.401 176.300 -0.289 0.000 1.021 358 R CA -0.870 54.990 56.100 -0.401 0.000 0.870 358 R CB 1.805 31.855 30.300 -0.415 0.000 1.293 358 R HN -0.513 7.625 8.270 -0.221 0.000 0.469 359 W N -3.671 117.425 121.300 -0.339 0.000 3.213 359 W HA 0.679 5.066 4.660 -0.621 -0.100 0.318 359 W C -2.187 174.067 176.519 -0.441 0.000 1.248 359 W CA -1.046 56.009 57.345 -0.484 0.000 1.187 359 W CB 2.496 31.713 29.460 -0.405 0.000 1.403 359 W HN -0.004 7.670 8.180 -0.843 0.000 0.556 360 A N 1.538 124.152 122.820 -0.342 0.000 2.267 360 A HA 0.431 4.660 4.320 -0.152 0.000 0.315 360 A C -1.891 175.594 177.584 -0.165 0.000 1.297 360 A CA -1.306 50.588 52.037 -0.238 0.000 0.865 360 A CB 1.409 20.257 19.000 -0.253 0.000 1.165 360 A HN 1.029 8.712 8.150 -0.581 0.118 0.513 361 A N 4.417 127.315 122.820 0.131 0.000 2.366 361 A HA 0.191 4.851 4.320 0.566 0.000 0.322 361 A C -1.025 176.646 177.584 0.145 0.000 1.397 361 A CA -0.568 51.657 52.037 0.312 0.000 0.984 361 A CB -0.011 19.217 19.000 0.380 0.000 1.149 361 A HN 0.499 8.723 8.150 0.123 0.000 0.540 362 S N 3.921 119.693 115.700 0.120 0.000 2.568 362 S HA 0.490 4.988 4.470 0.046 0.000 0.302 362 S C -1.114 173.522 174.600 0.060 0.000 1.082 362 S CA -2.593 55.643 58.200 0.060 0.000 1.009 362 S CB 0.845 64.059 63.200 0.024 0.000 1.069 362 S HN -0.390 8.018 8.310 0.163 0.000 0.500 363 P HA -0.021 4.413 4.420 0.023 0.000 0.225 363 P C 0.414 177.729 177.300 0.025 0.000 1.148 363 P CA 1.921 65.036 63.100 0.026 0.000 0.779 363 P CB 0.618 32.329 31.700 0.018 0.000 0.780 364 K N -3.620 116.796 120.400 0.027 0.000 2.399 364 K HA 0.148 4.482 4.320 0.024 0.000 0.196 364 K C -1.140 175.478 176.600 0.030 0.000 1.117 364 K CA 0.777 57.079 56.287 0.025 0.000 0.965 364 K CB 1.236 33.747 32.500 0.018 0.000 0.983 364 K HN 0.209 8.428 8.250 0.027 0.048 0.531 365 S N -2.602 113.121 115.700 0.039 0.000 2.541 365 S HA 0.433 5.060 4.470 0.047 -0.129 0.271 365 S C -2.201 172.451 174.600 0.086 0.000 1.133 365 S CA -0.521 57.704 58.200 0.042 0.000 0.876 365 S CB 2.722 65.927 63.200 0.008 0.000 1.105 365 S HN -0.687 7.647 8.310 0.040 0.000 0.470 366 F N 4.381 124.270 119.950 -0.101 0.000 2.520 366 F HA 0.733 5.394 4.527 -0.085 -0.185 0.322 366 F C -1.948 173.764 175.800 -0.148 0.000 1.103 366 F CA -2.044 55.885 58.000 -0.118 0.000 0.926 366 F CB 4.452 43.358 39.000 -0.156 0.000 1.154 366 F HN 1.111 9.371 8.300 0.111 0.107 0.453 367 T N 8.767 122.832 114.554 -0.815 0.000 2.824 367 T HA 0.655 4.991 4.350 -0.419 -0.237 0.282 367 T C -1.529 172.685 174.700 -0.810 0.000 0.993 367 T CA -0.580 61.156 62.100 -0.605 0.000 0.967 367 T CB 2.175 70.829 68.868 -0.357 0.000 0.960 367 T HN 0.656 8.271 8.240 -1.042 0.000 0.441 368 L N 7.070 127.972 121.223 -0.535 0.000 2.280 368 L HA 0.221 4.226 4.340 -0.557 0.000 0.287 368 L C -1.947 174.441 176.870 -0.803 0.000 1.023 368 L CA -0.836 53.625 54.840 -0.632 0.000 0.819 368 L CB 1.949 43.664 42.059 -0.574 0.000 1.212 368 L HN 1.141 9.054 8.230 -0.329 0.120 0.420 369 D N 5.845 125.788 120.400 -0.763 0.000 2.396 369 D HA 0.210 4.508 4.640 -0.571 0.000 0.225 369 D C -0.827 175.166 176.300 -0.511 0.000 1.121 369 D CA -0.099 53.481 54.000 -0.699 0.000 0.853 369 D CB 0.265 40.572 40.800 -0.821 0.000 1.043 369 D HN 0.491 8.501 8.370 -0.599 0.000 0.500 370 F N 2.936 122.873 119.950 -0.022 0.000 2.692 370 F HA 0.283 4.936 4.527 -0.110 -0.193 0.303 370 F C 1.180 177.024 175.800 0.074 0.000 1.114 370 F CA -0.204 57.756 58.000 -0.066 0.000 1.361 370 F CB 0.582 39.440 39.000 -0.237 0.000 1.063 370 F HN -0.236 8.070 8.300 0.011 0.000 0.550 371 G N 1.029 109.973 108.800 0.240 0.000 2.565 371 G HA2 -0.549 3.545 3.960 0.223 0.000 0.295 371 G HA3 -0.549 3.510 3.960 0.166 0.000 0.295 371 G C 0.526 175.569 174.900 0.239 0.000 1.165 371 G CA 1.095 46.328 45.100 0.222 0.000 0.977 371 G HN -0.027 8.291 8.290 0.199 0.091 0.546 372 D N 2.216 122.734 120.400 0.197 0.000 2.587 372 D HA 0.225 4.942 4.640 0.128 0.000 0.233 372 D C -0.522 175.888 176.300 0.183 0.000 1.213 372 D CA 0.006 54.098 54.000 0.153 0.000 0.827 372 D CB -0.345 40.517 40.800 0.103 0.000 1.006 372 D HN 0.207 8.689 8.370 0.186 0.000 0.490 373 Y N 0.727 121.098 120.300 0.119 0.000 2.448 373 Y HA -0.116 4.490 4.550 0.094 0.000 0.289 373 Y C -0.367 175.594 175.900 0.102 0.000 1.114 373 Y CA 1.711 59.877 58.100 0.110 0.000 1.235 373 Y CB 1.286 39.820 38.460 0.123 0.000 1.045 373 Y HN -0.500 7.911 8.280 0.376 0.095 0.554 374 Q N -2.831 117.088 119.800 0.199 0.000 2.737 374 Q HA 0.138 4.496 4.340 0.030 0.000 0.307 374 Q C -2.151 173.904 176.000 0.093 0.000 0.905 374 Q CA -1.499 54.378 55.803 0.124 0.000 0.753 374 Q CB 2.128 31.003 28.738 0.228 0.000 1.463 374 Q HN -0.569 7.827 8.270 0.258 0.029 0.455 375 D N 0.781 121.216 120.400 0.058 0.000 2.336 375 D HA -0.014 4.617 4.640 -0.016 0.000 0.249 375 D C 0.531 176.817 176.300 -0.023 0.000 1.213 375 D CA 0.675 54.679 54.000 0.006 0.000 0.870 375 D CB -0.250 40.553 40.800 0.004 0.000 1.076 375 D HN 0.069 8.479 8.370 0.067 0.000 0.483 376 G N 4.098 112.806 108.800 -0.152 0.000 2.615 376 G HA2 -0.314 3.263 3.960 -0.638 0.000 0.218 376 G HA3 -0.314 3.534 3.960 -0.187 0.000 0.218 376 G C -2.254 172.483 174.900 -0.272 0.000 1.339 376 G CA -0.453 44.442 45.100 -0.342 0.000 0.884 376 G HN 0.118 8.307 8.290 -0.167 0.000 0.559 377 Y N -1.606 118.748 120.300 0.090 0.000 2.876 377 Y HA 0.247 4.863 4.550 0.109 0.000 0.318 377 Y C -0.979 175.036 175.900 0.192 0.000 1.275 377 Y CA -2.084 56.064 58.100 0.080 0.000 1.144 377 Y CB 2.314 40.746 38.460 -0.047 0.000 1.376 377 Y HN -0.252 7.950 8.280 -0.129 0.000 0.589 378 Y N 1.777 122.181 120.300 0.173 0.000 2.447 378 Y HA 0.189 4.863 4.550 0.207 0.000 0.325 378 Y C -2.012 173.938 175.900 0.083 0.000 0.976 378 Y CA -1.259 56.939 58.100 0.163 0.000 1.280 378 Y CB 1.048 39.647 38.460 0.232 0.000 1.104 378 Y HN 0.428 8.848 8.280 0.233 0.000 0.486 379 S N 8.472 124.078 115.700 -0.157 0.000 2.449 379 S HA 0.781 5.304 4.470 -0.268 -0.214 0.310 379 S C -1.371 173.070 174.600 -0.266 0.000 1.096 379 S CA -0.641 57.430 58.200 -0.214 0.000 1.095 379 S CB 1.921 65.084 63.200 -0.061 0.000 1.007 379 S HN 0.531 8.857 8.310 0.027 0.000 0.474 380 V N -1.991 117.773 119.914 -0.251 0.000 2.876 380 V HA 0.584 4.737 4.120 -0.094 -0.090 0.312 380 V C -2.311 173.767 176.094 -0.026 0.000 1.085 380 V CA -2.862 59.355 62.300 -0.140 0.000 0.945 380 V CB 3.614 35.333 31.823 -0.172 0.000 1.017 380 V HN 1.033 9.097 8.190 -0.211 0.000 0.428 381 Q N 4.146 123.950 119.800 0.007 0.000 2.267 381 Q HA 0.359 4.838 4.340 0.023 -0.126 0.255 381 Q C -1.092 174.930 176.000 0.037 0.000 0.923 381 Q CA -0.379 55.439 55.803 0.024 0.000 0.925 381 Q CB 1.917 30.671 28.738 0.026 0.000 1.195 381 Q HN 0.658 8.826 8.270 0.012 0.108 0.417 382 T N 4.611 119.187 114.554 0.036 0.000 3.033 382 T HA 0.224 4.599 4.350 0.043 0.000 0.362 382 T C -0.497 174.218 174.700 0.025 0.000 1.723 382 T CA -0.129 61.992 62.100 0.036 0.000 1.110 382 T CB 1.608 70.497 68.868 0.034 0.000 1.515 382 T HN 0.686 8.826 8.240 0.035 0.121 0.484 383 T N 3.200 117.770 114.554 0.027 0.000 3.129 383 T HA 0.167 4.853 4.350 0.018 -0.326 0.251 383 T C 1.114 175.819 174.700 0.007 0.000 1.117 383 T CA -0.285 61.827 62.100 0.020 0.000 1.034 383 T CB 0.097 68.981 68.868 0.026 0.000 0.968 383 T HN 0.583 8.846 8.240 0.038 0.000 0.526 384 E N 1.430 121.628 120.200 -0.003 0.000 2.394 384 E HA 0.148 4.493 4.350 -0.008 0.000 0.191 384 E C 0.923 177.381 176.600 -0.237 0.000 1.044 384 E CA -0.925 55.453 56.400 -0.036 0.000 0.939 384 E CB -0.668 29.106 29.700 0.124 0.000 1.089 384 E HN -0.639 7.659 8.360 0.011 0.069 0.456 385 G N 0.490 109.189 108.800 -0.169 0.000 2.476 385 G HA2 -0.419 3.288 3.960 -0.423 0.000 0.218 385 G HA3 -0.419 3.717 3.960 0.017 -0.166 0.218 385 G C 0.382 175.106 174.900 -0.293 0.000 1.164 385 G CA 2.511 47.482 45.100 -0.214 0.000 0.768 385 G HN -0.294 7.853 8.290 -0.069 0.102 0.560 386 E N 0.729 120.854 120.200 -0.124 0.000 2.150 386 E HA -0.355 3.991 4.350 -0.006 0.000 0.193 386 E C 2.023 178.507 176.600 -0.193 0.000 0.985 386 E CA 3.108 59.459 56.400 -0.083 0.000 0.814 386 E CB -0.735 28.958 29.700 -0.013 0.000 0.752 386 E HN 0.289 8.607 8.360 -0.070 0.000 0.466 387 Q N -0.806 118.856 119.800 -0.229 0.000 2.084 387 Q HA -0.312 3.966 4.340 -0.102 0.000 0.202 387 Q C 2.723 178.416 176.000 -0.512 0.000 0.978 387 Q CA 3.035 58.715 55.803 -0.205 0.000 0.844 387 Q CB -0.137 28.613 28.738 0.020 0.000 0.898 387 Q HN 0.021 8.106 8.270 -0.188 0.073 0.426 388 I N -0.032 119.882 120.570 -1.092 0.000 2.142 388 I HA -0.626 2.505 4.170 -1.732 0.000 0.240 388 I C 1.704 177.245 176.117 -0.961 0.000 1.078 388 I CA 4.123 64.540 61.300 -1.472 0.000 1.343 388 I CB -0.445 36.434 38.000 -1.867 0.000 1.046 388 I HN 0.097 7.627 8.210 -1.005 0.078 0.405 389 A N -1.097 121.210 122.820 -0.855 0.000 1.892 389 A HA -0.465 3.254 4.320 -1.002 0.000 0.218 389 A C 1.856 179.231 177.584 -0.348 0.000 1.188 389 A CA 3.446 55.151 52.037 -0.553 0.000 0.631 389 A CB -1.177 17.876 19.000 0.087 0.000 0.822 389 A HN -0.072 7.542 8.150 -0.893 0.000 0.447 390 Q N -1.030 118.649 119.800 -0.202 0.000 2.124 390 Q HA -0.283 4.045 4.340 -0.020 0.000 0.202 390 Q C 2.539 178.428 176.000 -0.185 0.000 0.977 390 Q CA 2.986 58.722 55.803 -0.112 0.000 0.850 390 Q CB 0.125 28.816 28.738 -0.078 0.000 0.901 390 Q HN 0.054 8.082 8.270 -0.221 0.109 0.429 391 L N 0.085 121.156 121.223 -0.252 0.000 2.072 391 L HA -0.239 3.884 4.340 -0.361 0.000 0.205 391 L C 1.742 178.399 176.870 -0.356 0.000 1.079 391 L CA 2.769 57.427 54.840 -0.303 0.000 0.752 391 L CB -0.143 41.861 42.059 -0.092 0.000 0.906 391 L HN -0.413 7.532 8.230 -0.291 0.110 0.436 392 I N -0.369 120.012 120.570 -0.315 0.000 2.179 392 I HA -0.641 3.538 4.170 0.016 0.000 0.242 392 I C 1.862 177.869 176.117 -0.183 0.000 1.088 392 I CA 4.744 65.884 61.300 -0.267 0.000 1.357 392 I CB -0.538 37.072 38.000 -0.650 0.000 1.051 392 I HN 0.310 8.269 8.210 -0.418 0.000 0.409 393 A N -1.655 121.051 122.820 -0.190 0.000 2.019 393 A HA -0.250 4.250 4.320 0.301 0.000 0.219 393 A C 2.288 179.895 177.584 0.038 0.000 1.164 393 A CA 3.224 55.337 52.037 0.126 0.000 0.644 393 A CB -1.089 18.094 19.000 0.304 0.000 0.805 393 A HN 0.440 8.387 8.150 -0.338 0.000 0.449 394 G N -1.028 107.710 108.800 -0.103 0.000 2.404 394 G HA2 -0.242 3.674 3.960 -0.074 0.000 0.215 394 G HA3 -0.242 3.549 3.960 -0.282 0.000 0.215 394 G C 1.399 176.238 174.900 -0.102 0.000 1.174 394 G CA 1.814 46.820 45.100 -0.155 0.000 0.780 394 G HN -0.276 7.783 8.290 -0.174 0.126 0.537 395 Y N 1.142 121.441 120.300 -0.002 0.000 2.200 395 Y HA -0.236 4.316 4.550 0.005 0.000 0.290 395 Y C 2.364 178.279 175.900 0.024 0.000 1.137 395 Y CA 2.259 60.361 58.100 0.003 0.000 1.163 395 Y CB -0.590 37.862 38.460 -0.013 0.000 0.988 395 Y HN -0.274 7.829 8.280 -0.294 0.000 0.518 396 I N -0.965 119.718 120.570 0.190 0.000 2.286 396 I HA -0.598 3.663 4.170 0.150 0.000 0.248 396 I C 1.375 177.565 176.117 0.121 0.000 1.115 396 I CA 4.055 65.450 61.300 0.158 0.000 1.392 396 I CB -0.268 37.853 38.000 0.201 0.000 1.065 396 I HN 0.471 8.674 8.210 0.167 0.107 0.418 397 D N 0.133 120.593 120.400 0.100 0.000 2.218 397 D HA -0.236 4.446 4.640 0.071 0.000 0.204 397 D C 1.353 177.693 176.300 0.065 0.000 0.976 397 D CA 3.127 57.169 54.000 0.071 0.000 0.853 397 D CB -0.022 40.807 40.800 0.047 0.000 0.939 397 D HN -0.183 8.041 8.370 0.095 0.203 0.481 398 I N -1.553 119.066 120.570 0.082 0.000 2.439 398 I HA -0.287 3.918 4.170 0.059 0.000 0.251 398 I C 1.458 177.615 176.117 0.067 0.000 1.139 398 I CA 2.334 63.680 61.300 0.076 0.000 1.438 398 I CB 0.412 38.475 38.000 0.104 0.000 1.085 398 I HN -0.657 7.467 8.210 0.102 0.147 0.427 399 I N -1.899 118.716 120.570 0.075 0.000 2.852 399 I HA -0.180 4.021 4.170 0.052 0.000 0.264 399 I C 0.586 176.736 176.117 0.055 0.000 1.179 399 I CA 1.236 62.573 61.300 0.062 0.000 1.480 399 I CB 0.709 38.749 38.000 0.067 0.000 1.111 399 I HN -0.907 7.234 8.210 0.093 0.125 0.441 400 L N 0.000 121.259 121.223 0.060 0.000 2.949 400 L HA 0.000 4.368 4.340 0.046 0.000 0.249 400 L CA 0.000 54.871 54.840 0.051 0.000 0.813 400 L CB 0.000 42.095 42.059 0.060 0.000 0.961 400 L HN 0.000 8.087 8.230 0.070 0.185 0.502