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 1wi2_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGNNE LTQFLPRIVT LKKPPGAQLG FNIRGGKASQ LGIFISKVIP DATA SEQUENCE DSDAHRAGLQ EGDQVLAVND VDFQDIEHSK AVEILKTARE ISMRVRFFSG DATA SEQUENCE PSSG 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N -0.599 115.099 115.700 -0.004 0.000 2.562 2 S HA 0.567 5.033 4.470 -0.007 0.000 0.274 2 S C -1.607 172.990 174.600 -0.006 0.000 1.160 2 S CA -0.216 57.980 58.200 -0.006 0.000 0.933 2 S CB 1.358 64.553 63.200 -0.008 0.000 1.100 2 S HN 0.367 8.675 8.310 -0.003 0.000 0.468 3 S N 1.444 117.140 115.700 -0.006 0.000 2.548 3 S HA 0.826 5.293 4.470 -0.005 0.000 0.286 3 S C -1.240 173.356 174.600 -0.006 0.000 1.098 3 S CA -0.195 58.002 58.200 -0.005 0.000 0.930 3 S CB 1.469 64.667 63.200 -0.003 0.000 1.070 3 S HN 0.449 8.755 8.310 -0.007 0.000 0.480 4 G N 0.663 109.459 108.800 -0.006 0.000 2.921 4 G HA2 0.243 4.199 3.960 -0.007 0.000 0.291 4 G HA3 0.243 4.198 3.960 -0.008 0.000 0.291 4 G C -2.149 172.749 174.900 -0.004 0.000 1.370 4 G CA -0.109 44.988 45.100 -0.006 0.000 0.847 4 G HN 0.062 8.349 8.290 -0.005 0.000 0.532 5 S N -0.206 115.492 115.700 -0.004 0.000 2.473 5 S HA 0.241 4.710 4.470 -0.002 0.000 0.307 5 S C 0.040 174.637 174.600 -0.005 0.000 1.094 5 S CA -0.316 57.882 58.200 -0.003 0.000 1.070 5 S CB 1.407 64.606 63.200 -0.002 0.000 1.019 5 S HN -0.044 8.262 8.310 -0.006 0.000 0.480 6 S N 5.023 120.720 115.700 -0.004 0.000 2.578 6 S HA 0.285 4.751 4.470 -0.006 0.000 0.301 6 S C 0.326 174.923 174.600 -0.005 0.000 1.091 6 S CA -0.369 57.828 58.200 -0.005 0.000 1.032 6 S CB 1.298 64.495 63.200 -0.005 0.000 1.064 6 S HN 0.129 8.437 8.310 -0.003 0.000 0.508 7 G N 2.763 111.559 108.800 -0.006 0.000 2.130 7 G HA2 -0.095 3.862 3.960 -0.006 0.000 0.151 7 G HA3 -0.095 3.862 3.960 -0.006 0.000 0.151 7 G C -1.753 173.142 174.900 -0.008 0.000 1.173 7 G CA -0.339 44.757 45.100 -0.006 0.000 1.278 7 G HN 0.471 8.758 8.290 -0.007 0.000 0.479 8 N N 0.739 119.434 118.700 -0.009 0.000 2.554 8 N HA -0.007 4.725 4.740 -0.012 0.000 0.271 8 N C -2.326 173.176 175.510 -0.013 0.000 1.081 8 N CA 0.108 53.151 53.050 -0.011 0.000 0.994 8 N CB 1.086 39.566 38.487 -0.011 0.000 1.641 8 N HN -0.099 8.276 8.380 -0.008 0.000 0.511 9 N N 0.836 119.526 118.700 -0.016 0.000 2.367 9 N HA 0.201 4.929 4.740 -0.020 0.000 0.278 9 N C -2.085 173.409 175.510 -0.026 0.000 1.117 9 N CA -0.173 52.865 53.050 -0.020 0.000 0.867 9 N CB 3.479 41.956 38.487 -0.017 0.000 1.649 9 N HN 0.501 8.871 8.380 -0.016 0.000 0.479 10 E N 1.232 121.412 120.200 -0.033 0.000 2.829 10 E HA 0.195 4.521 4.350 -0.041 0.000 0.350 10 E C -1.561 175.005 176.600 -0.057 0.000 1.119 10 E CA 0.687 57.062 56.400 -0.041 0.000 0.764 10 E CB 0.604 30.283 29.700 -0.035 0.000 1.576 10 E HN 0.247 8.586 8.360 -0.035 0.000 0.379 11 L N -0.037 121.141 121.223 -0.074 0.000 2.502 11 L HA 0.432 4.711 4.340 -0.102 0.000 0.249 11 L C -0.780 175.995 176.870 -0.157 0.000 1.446 11 L CA -0.255 54.520 54.840 -0.109 0.000 0.887 11 L CB 0.379 42.374 42.059 -0.106 0.000 1.126 11 L HN -0.140 8.049 8.230 -0.069 0.000 0.509 12 T N 3.389 117.859 114.554 -0.141 0.000 2.769 12 T HA -0.036 4.223 4.350 -0.151 0.000 0.293 12 T C -0.602 173.943 174.700 -0.258 0.000 0.931 12 T CA 1.351 63.353 62.100 -0.162 0.000 1.139 12 T CB 0.484 69.287 68.868 -0.109 0.000 0.881 12 T HN -0.134 8.040 8.240 -0.111 0.000 0.532 13 Q N 6.374 125.945 119.800 -0.383 0.000 2.232 13 Q HA 0.058 4.160 4.340 -0.397 0.000 0.167 13 Q C -0.583 175.117 176.000 -0.500 0.000 0.632 13 Q CA 0.521 55.976 55.803 -0.579 0.000 0.873 13 Q CB 2.211 30.331 28.738 -1.031 0.000 1.172 13 Q HN 0.671 8.740 8.270 -0.336 0.000 0.381 14 F N -4.865 115.053 119.950 -0.053 0.000 2.763 14 F HA 0.183 4.709 4.527 -0.002 0.000 0.334 14 F C -1.410 174.543 175.800 0.255 0.000 1.279 14 F CA -1.197 56.877 58.000 0.123 0.000 0.997 14 F CB -0.161 38.933 39.000 0.157 0.000 1.397 14 F HN -0.120 7.725 8.300 -0.759 0.000 0.502 15 L N -0.071 121.321 121.223 0.281 0.000 2.343 15 L HA 0.554 5.091 4.340 0.329 0.000 0.275 15 L C -2.144 174.842 176.870 0.193 0.000 1.056 15 L CA -3.332 51.653 54.840 0.242 0.000 0.804 15 L CB 0.272 42.397 42.059 0.109 0.000 1.203 15 L HN -0.708 7.542 8.230 0.033 0.000 0.440 16 P HA 0.182 4.760 4.420 0.117 -0.088 0.276 16 P C -0.755 176.577 177.300 0.054 0.000 1.235 16 P CA -0.577 62.580 63.100 0.095 0.000 0.772 16 P CB 0.674 32.407 31.700 0.054 0.000 0.871 17 R N 2.466 122.992 120.500 0.043 0.000 2.553 17 R HA 0.294 4.642 4.340 0.013 0.000 0.263 17 R C -0.989 175.304 176.300 -0.012 0.000 1.066 17 R CA -0.978 55.131 56.100 0.014 0.000 1.135 17 R CB 1.971 32.280 30.300 0.015 0.000 1.148 17 R HN 0.340 8.644 8.270 0.057 0.000 0.558 18 I N 0.148 120.705 120.570 -0.022 0.000 2.382 18 I HA 0.542 4.839 4.170 -0.050 -0.158 0.285 18 I C -0.287 175.803 176.117 -0.045 0.000 1.007 18 I CA -2.319 58.958 61.300 -0.038 0.000 1.142 18 I CB 0.033 38.014 38.000 -0.033 0.000 1.289 18 I HN 0.239 8.439 8.210 -0.017 0.000 0.453 19 V N 9.941 129.816 119.914 -0.065 0.000 2.304 19 V HA 0.105 4.190 4.120 -0.057 0.000 0.262 19 V C -0.962 175.091 176.094 -0.069 0.000 1.061 19 V CA -0.232 62.023 62.300 -0.074 0.000 0.872 19 V CB -0.387 31.372 31.823 -0.107 0.000 1.077 19 V HN 0.047 8.190 8.190 -0.079 0.000 0.480 20 T N 8.822 123.348 114.554 -0.045 0.000 2.837 20 T HA 0.405 4.960 4.350 -0.033 -0.225 0.285 20 T C -0.956 173.736 174.700 -0.013 0.000 0.984 20 T CA -0.542 61.541 62.100 -0.029 0.000 1.049 20 T CB 1.205 70.059 68.868 -0.023 0.000 0.947 20 T HN -0.208 8.009 8.240 -0.038 0.000 0.472 21 L N 5.280 126.507 121.223 0.007 0.000 2.342 21 L HA 0.329 4.684 4.340 0.026 0.000 0.271 21 L C -0.093 176.797 176.870 0.032 0.000 1.008 21 L CA -1.041 53.820 54.840 0.034 0.000 0.818 21 L CB 2.932 45.043 42.059 0.087 0.000 1.296 21 L HN 0.240 8.475 8.230 0.009 0.000 0.427 22 K N 2.460 122.880 120.400 0.033 0.000 2.276 22 K HA -0.120 4.211 4.320 0.019 0.000 0.198 22 K C -0.913 175.705 176.600 0.031 0.000 1.052 22 K CA 0.004 56.306 56.287 0.025 0.000 0.984 22 K CB 0.517 33.028 32.500 0.018 0.000 0.836 22 K HN 0.474 8.746 8.250 0.038 0.000 0.490 23 K N -2.134 118.292 120.400 0.044 0.000 6.739 23 K HA -0.214 4.334 4.320 0.053 -0.196 0.734 23 K C -2.414 174.203 176.600 0.027 0.000 2.222 23 K CA -0.014 56.298 56.287 0.042 0.000 1.670 23 K CB -0.138 32.386 32.500 0.039 0.000 1.867 23 K HN -0.125 8.269 8.250 0.054 -0.112 0.308 24 P HA 0.236 4.666 4.420 0.017 0.000 0.274 24 P C -2.266 175.042 177.300 0.013 0.000 1.256 24 P CA -1.467 61.644 63.100 0.019 0.000 0.795 24 P CB -0.126 31.586 31.700 0.021 0.000 1.038 25 P HA -0.076 4.347 4.420 0.006 0.000 0.273 25 P C -0.294 177.009 177.300 0.006 0.000 1.319 25 P CA 0.158 63.262 63.100 0.007 0.000 0.885 25 P CB -1.404 30.299 31.700 0.006 0.000 1.015 26 G N 3.612 112.414 108.800 0.004 0.000 2.151 26 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.156 26 G HA3 -0.277 3.685 3.960 0.003 0.000 0.156 26 G C -1.077 173.824 174.900 0.002 0.000 1.017 26 G CA -0.339 44.762 45.100 0.002 0.000 0.686 26 G HN 0.162 8.454 8.290 0.002 0.000 0.503 27 A N -0.447 122.374 122.820 0.001 0.000 2.326 27 A HA 0.319 4.641 4.320 0.003 0.000 0.303 27 A C -1.629 175.945 177.584 -0.016 0.000 1.164 27 A CA -0.628 51.410 52.037 0.001 0.000 0.929 27 A CB 1.994 21.002 19.000 0.013 0.000 1.363 27 A HN -0.594 7.557 8.150 0.002 0.000 0.498 28 Q N -0.577 119.205 119.800 -0.030 0.000 3.825 28 Q HA 0.142 4.442 4.340 -0.066 0.000 0.218 28 Q C -0.653 175.267 176.000 -0.133 0.000 0.882 28 Q CA -0.312 55.450 55.803 -0.068 0.000 0.766 28 Q CB 0.572 29.275 28.738 -0.058 0.000 1.497 28 Q HN 0.247 8.506 8.270 -0.018 0.000 0.428 29 L N 0.475 121.606 121.223 -0.153 0.000 3.640 29 L HA -0.572 3.662 4.340 -0.176 0.000 0.053 29 L C 0.416 177.196 176.870 -0.150 0.000 4.284 29 L CA 2.302 56.943 54.840 -0.331 0.000 0.728 29 L CB -0.544 41.052 42.059 -0.772 0.000 3.467 29 L HN 0.355 8.532 8.230 -0.090 0.000 0.808 30 G N -6.057 102.623 108.800 -0.201 0.000 2.148 30 G HA2 -0.268 3.714 3.960 0.038 0.000 0.157 30 G HA3 -0.268 3.819 3.960 0.212 0.000 0.157 30 G C -2.380 172.672 174.900 0.254 0.000 1.012 30 G CA -0.274 44.878 45.100 0.087 0.000 0.677 30 G HN -0.053 8.029 8.290 -0.331 0.010 0.506 31 F N -6.049 113.912 119.950 0.018 0.000 2.770 31 F HA 0.313 4.902 4.527 0.014 -0.054 0.313 31 F C -3.326 172.493 175.800 0.032 0.000 1.154 31 F CA -1.595 56.418 58.000 0.022 0.000 0.923 31 F CB 1.271 40.286 39.000 0.026 0.000 1.301 31 F HN -0.953 6.999 8.300 -0.581 0.000 0.449 32 N N -1.154 117.676 118.700 0.216 0.000 2.471 32 N HA 0.508 5.270 4.740 0.036 0.000 0.288 32 N C -1.592 174.066 175.510 0.247 0.000 1.220 32 N CA -1.218 51.922 53.050 0.149 0.000 0.893 32 N CB 4.164 42.732 38.487 0.135 0.000 1.256 32 N HN 0.569 8.982 8.380 0.261 0.123 0.534 33 I N -7.205 113.488 120.570 0.205 0.000 2.582 33 I HA 0.864 5.368 4.170 0.246 -0.187 0.292 33 I C -1.167 175.140 176.117 0.316 0.000 1.066 33 I CA -1.979 59.450 61.300 0.216 0.000 1.053 33 I CB 4.003 42.078 38.000 0.126 0.000 1.241 33 I HN 0.055 8.380 8.210 0.192 0.000 0.421 34 R N 3.531 124.204 120.500 0.288 0.000 2.939 34 R HA 0.474 5.008 4.340 0.323 0.000 0.254 34 R C -0.760 175.701 176.300 0.267 0.000 1.123 34 R CA -2.471 53.788 56.100 0.266 0.000 1.020 34 R CB 2.670 33.064 30.300 0.157 0.000 1.206 34 R HN 0.446 8.881 8.270 0.276 0.000 0.491 35 G N -2.970 105.940 108.800 0.182 0.000 3.396 35 G HA2 -0.288 3.731 3.960 0.098 0.000 0.682 35 G HA3 -0.288 4.025 3.960 0.256 -0.199 0.682 35 G C -1.602 173.382 174.900 0.140 0.000 0.924 35 G CA -0.526 44.674 45.100 0.167 0.000 0.770 35 G HN 0.417 8.777 8.290 0.117 0.000 0.484 36 G N 1.964 110.813 108.800 0.082 0.000 2.944 36 G HA2 -0.132 3.845 3.960 0.029 0.000 0.471 36 G HA3 -0.132 3.855 3.960 0.046 0.000 0.471 36 G C -1.493 173.426 174.900 0.033 0.000 1.388 36 G CA -0.218 44.911 45.100 0.048 0.000 1.087 36 G HN -0.105 8.221 8.290 0.060 0.000 0.596 37 K N 0.043 120.450 120.400 0.011 0.000 3.010 37 K HA 0.129 4.449 4.320 -0.000 0.000 0.205 37 K C -1.367 175.231 176.600 -0.005 0.000 1.704 37 K CA 0.225 56.512 56.287 -0.001 0.000 1.297 37 K CB 0.853 33.347 32.500 -0.008 0.000 2.032 37 K HN -0.187 8.068 8.250 0.008 0.000 0.573 38 A N -1.283 121.534 122.820 -0.004 0.000 1.480 38 A HA 0.222 4.536 4.320 -0.009 0.000 0.207 38 A C 1.045 178.627 177.584 -0.004 0.000 1.923 38 A CA 0.415 52.449 52.037 -0.006 0.000 1.531 38 A CB -0.006 18.990 19.000 -0.006 0.000 1.476 38 A HN -0.405 7.745 8.150 -0.000 0.000 0.317 39 S N -0.463 115.237 115.700 0.001 0.000 2.398 39 S HA -0.247 4.224 4.470 0.003 0.000 0.220 39 S C 0.900 175.503 174.600 0.005 0.000 1.038 39 S CA 2.377 60.579 58.200 0.004 0.000 1.080 39 S CB 0.159 63.364 63.200 0.008 0.000 1.039 39 S HN 0.031 8.342 8.310 0.001 0.000 0.419 40 Q N -7.454 112.352 119.800 0.010 0.000 1.907 40 Q HA -0.097 4.242 4.340 -0.002 0.000 0.149 40 Q C -0.416 175.599 176.000 0.024 0.000 0.642 40 Q CA -0.040 55.769 55.803 0.010 0.000 0.895 40 Q CB -0.139 28.607 28.738 0.013 0.000 1.074 40 Q HN -0.199 8.079 8.270 0.014 0.000 0.284 41 L N 0.503 121.753 121.223 0.046 0.000 7.157 41 L HA -0.350 4.046 4.340 0.095 0.000 0.086 41 L C -0.897 176.042 176.870 0.116 0.000 1.328 41 L CA 1.397 56.290 54.840 0.088 0.000 1.636 41 L CB -0.538 41.571 42.059 0.083 0.000 2.707 41 L HN 0.174 8.427 8.230 0.040 0.000 1.092 42 G N -5.454 103.490 108.800 0.240 0.000 2.672 42 G HA2 0.455 4.407 3.960 -0.014 0.000 0.292 42 G HA3 0.455 4.491 3.960 0.126 0.000 0.292 42 G C -2.301 172.674 174.900 0.125 0.000 1.375 42 G CA -0.713 44.470 45.100 0.137 0.000 0.890 42 G HN -0.271 8.214 8.290 0.325 0.000 0.476 43 I N 0.271 120.728 120.570 -0.189 0.000 2.297 43 I HA 0.688 5.160 4.170 0.138 -0.220 0.291 43 I C -1.278 174.675 176.117 -0.272 0.000 1.033 43 I CA -2.685 58.592 61.300 -0.037 0.000 1.253 43 I CB -1.082 36.986 38.000 0.113 0.000 1.396 43 I HN -0.417 7.625 8.210 -0.282 0.000 0.476 44 F N 6.179 126.143 119.950 0.024 0.000 2.598 44 F HA 0.390 4.900 4.527 -0.028 0.000 0.327 44 F C -0.339 175.493 175.800 0.054 0.000 1.057 44 F CA -2.233 55.764 58.000 -0.004 0.000 0.957 44 F CB 4.260 43.228 39.000 -0.054 0.000 1.278 44 F HN 0.193 8.777 8.300 0.474 0.000 0.484 45 I N 2.732 123.434 120.570 0.220 0.000 2.453 45 I HA 0.035 4.313 4.170 0.180 0.000 0.300 45 I C 1.025 177.248 176.117 0.177 0.000 1.159 45 I CA -0.143 61.254 61.300 0.161 0.000 1.379 45 I CB -2.673 35.365 38.000 0.064 0.000 1.460 45 I HN 0.041 8.376 8.210 0.209 0.000 0.601 46 S N 9.802 125.620 115.700 0.197 0.000 2.351 46 S HA -0.217 4.336 4.470 0.138 0.000 0.220 46 S C -0.356 174.318 174.600 0.123 0.000 1.035 46 S CA 2.633 60.926 58.200 0.156 0.000 1.031 46 S CB 0.490 63.791 63.200 0.168 0.000 0.928 46 S HN 0.108 8.554 8.310 0.227 0.000 0.433 47 K N -1.142 119.343 120.400 0.141 0.000 2.532 47 K HA 0.278 4.827 4.320 0.079 -0.181 0.265 47 K C -2.275 174.411 176.600 0.145 0.000 0.948 47 K CA -0.723 55.627 56.287 0.106 0.000 0.842 47 K CB 3.410 35.956 32.500 0.077 0.000 1.392 47 K HN -0.877 7.483 8.250 0.184 0.000 0.436 48 V N 4.260 124.223 119.914 0.081 0.000 2.588 48 V HA 0.286 4.647 4.120 0.230 -0.104 0.304 48 V C -0.564 175.521 176.094 -0.015 0.000 1.042 48 V CA -2.114 60.238 62.300 0.087 0.000 0.877 48 V CB 2.875 34.716 31.823 0.030 0.000 0.996 48 V HN 0.360 8.568 8.190 0.030 0.000 0.425 49 I N 7.717 128.314 120.570 0.044 0.000 2.598 49 I HA 0.061 4.216 4.170 -0.026 0.000 0.284 49 I C -0.619 175.419 176.117 -0.131 0.000 1.140 49 I CA -2.526 58.768 61.300 -0.010 0.000 1.420 49 I CB -0.354 37.676 38.000 0.051 0.000 1.387 49 I HN 1.172 9.341 8.210 0.153 0.133 0.553 50 P HA 0.092 3.995 4.420 -0.861 0.000 0.232 50 P C -1.620 175.751 177.300 0.118 0.000 1.738 50 P CA -0.248 62.696 63.100 -0.261 0.000 0.948 50 P CB -1.571 30.047 31.700 -0.136 0.000 1.943 51 D N -0.733 119.793 120.400 0.210 0.000 4.379 51 D HA -0.006 4.784 4.640 0.249 0.000 0.121 51 D C -1.800 174.585 176.300 0.142 0.000 0.765 51 D CA 0.670 54.785 54.000 0.192 0.000 1.033 51 D CB 0.651 41.516 40.800 0.109 0.000 1.439 51 D HN 0.271 8.657 8.370 0.162 0.082 0.585 52 S N -2.090 113.719 115.700 0.182 0.000 2.811 52 S HA 0.545 5.083 4.470 0.114 0.000 0.311 52 S C -0.120 174.568 174.600 0.147 0.000 1.152 52 S CA -1.430 56.861 58.200 0.151 0.000 0.864 52 S CB 3.147 66.453 63.200 0.177 0.000 1.226 52 S HN -0.667 7.805 8.310 0.270 0.000 0.541 53 D N 1.640 122.122 120.400 0.137 0.000 2.144 53 D HA -0.226 4.458 4.640 0.074 0.000 0.200 53 D C 1.555 177.908 176.300 0.089 0.000 0.978 53 D CA 4.270 58.331 54.000 0.102 0.000 0.833 53 D CB 0.052 40.914 40.800 0.102 0.000 0.961 53 D HN 0.593 9.053 8.370 0.150 0.000 0.470 54 A N 0.340 123.233 122.820 0.120 0.000 1.858 54 A HA -0.257 4.022 4.320 -0.068 0.000 0.216 54 A C 1.868 179.494 177.584 0.070 0.000 1.190 54 A CA 3.035 55.074 52.037 0.003 0.000 0.617 54 A CB -0.972 17.938 19.000 -0.150 0.000 0.827 54 A HN -0.142 8.134 8.150 0.212 0.000 0.443 55 H N -0.994 118.085 119.070 0.015 0.000 2.431 55 H HA -0.343 4.215 4.556 0.005 0.000 0.297 55 H C 2.191 177.521 175.328 0.004 0.000 1.115 55 H CA 2.612 58.669 56.048 0.015 0.000 1.277 55 H CB 0.250 30.034 29.762 0.037 0.000 1.372 55 H HN -0.619 7.812 8.280 0.252 0.000 0.516 56 R N -2.809 117.709 120.500 0.029 0.000 2.090 56 R HA -0.168 4.101 4.340 -0.118 0.000 0.219 56 R C 1.467 177.750 176.300 -0.030 0.000 1.100 56 R CA 1.261 57.334 56.100 -0.044 0.000 0.991 56 R CB 0.222 30.512 30.300 -0.017 0.000 0.893 56 R HN -0.738 7.456 8.270 0.086 0.128 0.443 57 A N -3.172 119.642 122.820 -0.011 0.000 2.084 57 A HA -0.236 4.070 4.320 -0.022 0.000 0.221 57 A C -0.210 177.356 177.584 -0.030 0.000 1.161 57 A CA 1.697 53.719 52.037 -0.025 0.000 0.653 57 A CB 0.326 19.302 19.000 -0.039 0.000 0.802 57 A HN 0.333 8.283 8.150 0.008 0.205 0.457 58 G N -5.021 103.765 108.800 -0.022 0.000 2.173 58 G HA2 -0.261 3.691 3.960 -0.012 0.000 0.174 58 G HA3 -0.261 3.689 3.960 -0.017 0.000 0.174 58 G C -0.645 174.254 174.900 -0.002 0.000 1.025 58 G CA -0.544 44.549 45.100 -0.013 0.000 0.706 58 G HN -0.350 7.894 8.290 -0.011 0.039 0.499 59 L N 0.233 121.453 121.223 -0.005 0.000 2.371 59 L HA 0.133 4.445 4.340 -0.046 0.000 0.272 59 L C -0.906 175.985 176.870 0.035 0.000 1.124 59 L CA -0.114 54.706 54.840 -0.032 0.000 0.816 59 L CB 1.302 43.276 42.059 -0.143 0.000 1.129 59 L HN -0.339 7.794 8.230 0.006 0.100 0.448 60 Q N 0.773 120.592 119.800 0.032 0.000 2.284 60 Q HA 0.193 4.577 4.340 0.073 0.000 0.269 60 Q C -1.431 174.612 176.000 0.072 0.000 1.026 60 Q CA -1.105 54.736 55.803 0.064 0.000 0.831 60 Q CB 3.635 32.418 28.738 0.076 0.000 1.322 60 Q HN 0.040 8.318 8.270 0.014 0.000 0.419 61 E N 4.027 124.271 120.200 0.074 0.000 2.672 61 E HA -0.373 4.219 4.350 0.095 -0.185 0.234 61 E C 0.319 176.992 176.600 0.122 0.000 1.162 61 E CA 1.756 58.210 56.400 0.090 0.000 0.952 61 E CB -0.275 29.469 29.700 0.073 0.000 0.987 61 E HN 0.479 8.877 8.360 0.064 0.000 0.507 62 G N 4.053 112.952 108.800 0.165 0.000 3.382 62 G HA2 -0.233 3.893 3.960 0.276 0.000 0.214 62 G HA3 -0.233 3.866 3.960 0.232 0.000 0.214 62 G C -0.850 174.222 174.900 0.287 0.000 1.025 62 G CA -0.430 44.819 45.100 0.248 0.000 0.869 62 G HN -0.324 8.062 8.290 0.160 0.000 0.458 63 D N 5.419 125.921 120.400 0.171 0.000 2.419 63 D HA -0.222 4.502 4.640 0.140 0.000 0.281 63 D C -0.593 175.729 176.300 0.036 0.000 1.398 63 D CA 1.672 55.734 54.000 0.104 0.000 1.047 63 D CB -0.725 40.093 40.800 0.030 0.000 1.115 63 D HN 0.082 8.530 8.370 0.131 0.000 0.540 64 Q N 5.118 124.908 119.800 -0.017 0.000 2.364 64 Q HA -0.170 3.861 4.340 -0.515 0.000 0.267 64 Q C -1.003 174.801 176.000 -0.327 0.000 0.999 64 Q CA 0.844 56.411 55.803 -0.393 0.000 0.886 64 Q CB 0.904 29.240 28.738 -0.670 0.000 1.243 64 Q HN -0.074 8.241 8.270 0.076 0.000 0.415 65 V N 5.763 125.442 119.914 -0.390 0.000 2.288 65 V HA -0.037 4.063 4.120 -0.216 -0.110 0.266 65 V C -0.280 175.682 176.094 -0.221 0.000 1.048 65 V CA -0.848 61.305 62.300 -0.244 0.000 0.842 65 V CB -1.982 29.750 31.823 -0.152 0.000 1.064 65 V HN 0.722 8.472 8.190 -0.558 0.106 0.472 66 L N 7.248 128.354 121.223 -0.196 0.000 1.955 66 L HA -0.232 4.017 4.340 -0.152 0.000 0.213 66 L C -0.242 176.576 176.870 -0.087 0.000 1.072 66 L CA 3.612 58.370 54.840 -0.137 0.000 0.755 66 L CB 0.274 42.271 42.059 -0.104 0.000 0.888 66 L HN 0.856 8.886 8.230 -0.182 0.090 0.432 67 A N -7.518 115.215 122.820 -0.144 0.000 2.515 67 A HA 0.431 4.843 4.320 -0.074 -0.136 0.296 67 A C -2.364 174.998 177.584 -0.370 0.000 1.094 67 A CA -1.226 50.714 52.037 -0.162 0.000 0.718 67 A CB 3.677 22.631 19.000 -0.078 0.000 1.307 67 A HN -0.729 7.323 8.150 -0.163 0.000 0.408 68 V N 0.843 120.459 119.914 -0.496 0.000 2.409 68 V HA 0.259 4.115 4.120 -0.440 0.000 0.290 68 V C -0.860 175.090 176.094 -0.240 0.000 1.017 68 V CA -2.006 59.955 62.300 -0.565 0.000 0.841 68 V CB 1.163 32.232 31.823 -1.256 0.000 1.003 68 V HN 1.016 8.896 8.190 -0.324 0.115 0.426 69 N N 6.654 125.260 118.700 -0.157 0.000 2.738 69 N HA -0.421 4.278 4.740 -0.068 0.000 0.249 69 N C -0.055 175.426 175.510 -0.047 0.000 1.047 69 N CA 1.690 54.694 53.050 -0.077 0.000 0.707 69 N CB -1.028 37.431 38.487 -0.048 0.000 0.937 69 N HN 0.593 8.771 8.380 -0.165 0.103 0.545 70 D N -5.654 114.713 120.400 -0.055 0.000 3.260 70 D HA -0.333 4.288 4.640 -0.031 0.000 0.205 70 D C -0.692 175.602 176.300 -0.010 0.000 1.300 70 D CA 2.359 56.343 54.000 -0.028 0.000 2.160 70 D CB -0.267 40.526 40.800 -0.012 0.000 1.288 70 D HN 0.440 8.764 8.370 -0.077 0.000 0.490 71 V N 1.678 121.598 119.914 0.011 0.000 2.644 71 V HA -0.234 3.922 4.120 0.059 0.000 0.305 71 V C -0.114 176.044 176.094 0.107 0.000 1.053 71 V CA 0.276 62.619 62.300 0.071 0.000 1.186 71 V CB -0.048 31.849 31.823 0.123 0.000 0.895 71 V HN -0.385 7.715 8.190 0.003 0.092 0.490 72 D N 5.178 125.648 120.400 0.118 0.000 2.345 72 D HA -0.110 4.579 4.640 0.082 0.000 0.247 72 D C -0.949 175.534 176.300 0.306 0.000 1.108 72 D CA 0.955 55.034 54.000 0.132 0.000 0.894 72 D CB 0.723 41.561 40.800 0.064 0.000 1.203 72 D HN 0.089 8.511 8.370 0.087 0.000 0.430 73 F N 4.093 123.998 119.950 -0.074 0.000 2.791 73 F HA 0.290 4.779 4.527 -0.063 0.000 0.308 73 F C -0.196 175.541 175.800 -0.105 0.000 1.138 73 F CA -1.240 56.708 58.000 -0.087 0.000 1.294 73 F CB 0.628 39.561 39.000 -0.112 0.000 0.975 73 F HN 0.329 8.660 8.300 0.221 0.103 0.512 74 Q N -1.869 117.954 119.800 0.039 0.000 2.250 74 Q HA -0.067 4.247 4.340 -0.044 0.000 0.200 74 Q C -0.606 175.378 176.000 -0.025 0.000 0.941 74 Q CA 2.561 58.354 55.803 -0.016 0.000 0.872 74 Q CB 0.728 29.460 28.738 -0.010 0.000 0.965 74 Q HN -0.169 8.211 8.270 0.059 -0.075 0.480 75 D N -2.950 117.430 120.400 -0.033 0.000 2.621 75 D HA 0.218 4.835 4.640 -0.038 0.000 0.274 75 D C -1.250 175.004 176.300 -0.078 0.000 1.215 75 D CA -0.103 53.871 54.000 -0.042 0.000 0.810 75 D CB -0.382 40.406 40.800 -0.021 0.000 1.248 75 D HN -0.042 8.314 8.370 -0.023 0.000 0.517 76 I N -0.077 120.407 120.570 -0.143 0.000 2.969 76 I HA 0.223 4.310 4.170 -0.138 0.000 0.307 76 I C -1.624 174.377 176.117 -0.194 0.000 1.149 76 I CA -2.078 59.097 61.300 -0.207 0.000 1.008 76 I CB 3.110 40.882 38.000 -0.380 0.000 1.232 76 I HN -0.715 7.405 8.210 -0.150 0.000 0.435 77 E N 3.881 123.988 120.200 -0.154 0.000 2.392 77 E HA 0.035 4.355 4.350 -0.050 0.000 0.259 77 E C 0.683 177.219 176.600 -0.107 0.000 1.108 77 E CA 0.213 56.560 56.400 -0.087 0.000 0.916 77 E CB 0.584 30.254 29.700 -0.050 0.000 0.989 77 E HN 0.072 8.346 8.360 -0.144 0.000 0.432 78 H N 4.799 123.805 119.070 -0.107 0.000 2.321 78 H HA -0.283 4.207 4.556 -0.109 0.000 0.300 78 H C 1.855 177.138 175.328 -0.075 0.000 1.087 78 H CA 4.437 60.434 56.048 -0.085 0.000 1.319 78 H CB 0.599 30.337 29.762 -0.039 0.000 1.379 78 H HN 0.556 8.905 8.280 0.115 0.000 0.501 79 S N -1.050 114.687 115.700 0.062 0.000 2.370 79 S HA -0.314 4.175 4.470 0.032 0.000 0.226 79 S C 2.120 176.671 174.600 -0.082 0.000 1.033 79 S CA 3.621 61.827 58.200 0.009 0.000 1.011 79 S CB -0.333 62.893 63.200 0.044 0.000 0.852 79 S HN 0.394 8.788 8.310 0.141 0.000 0.457 80 K N 0.598 120.938 120.400 -0.101 0.000 2.026 80 K HA -0.265 4.018 4.320 -0.061 0.000 0.208 80 K C 1.813 178.327 176.600 -0.142 0.000 1.048 80 K CA 3.058 59.278 56.287 -0.111 0.000 0.929 80 K CB -0.109 32.314 32.500 -0.129 0.000 0.713 80 K HN -0.002 8.119 8.250 -0.089 0.076 0.439 81 A N -0.763 121.877 122.820 -0.301 0.000 1.940 81 A HA -0.215 3.949 4.320 -0.260 0.000 0.219 81 A C 2.586 180.165 177.584 -0.008 0.000 1.176 81 A CA 3.191 55.062 52.037 -0.277 0.000 0.631 81 A CB -0.881 17.829 19.000 -0.483 0.000 0.814 81 A HN 0.044 7.913 8.150 -0.344 0.074 0.446 82 V N -1.889 117.922 119.914 -0.171 0.000 2.379 82 V HA -0.540 3.510 4.120 -0.117 0.000 0.245 82 V C 2.093 178.152 176.094 -0.059 0.000 1.044 82 V CA 4.876 67.091 62.300 -0.142 0.000 1.036 82 V CB -0.294 31.398 31.823 -0.218 0.000 0.664 82 V HN 0.228 8.155 8.190 -0.274 0.099 0.453 83 E N 0.641 120.815 120.200 -0.044 0.000 2.017 83 E HA -0.354 3.982 4.350 -0.022 0.000 0.193 83 E C 2.366 178.977 176.600 0.017 0.000 0.997 83 E CA 3.576 59.967 56.400 -0.015 0.000 0.804 83 E CB -0.053 29.638 29.700 -0.014 0.000 0.757 83 E HN 0.317 8.441 8.360 -0.065 0.197 0.448 84 I N -0.026 120.577 120.570 0.056 0.000 2.065 84 I HA -0.574 3.638 4.170 0.070 0.000 0.236 84 I C 2.287 178.453 176.117 0.081 0.000 1.028 84 I CA 4.232 65.593 61.300 0.102 0.000 1.299 84 I CB -0.193 37.943 38.000 0.226 0.000 1.015 84 I HN 0.595 8.714 8.210 0.047 0.119 0.396 85 L N -1.848 119.442 121.223 0.111 0.000 1.991 85 L HA -0.512 3.866 4.340 0.064 0.000 0.221 85 L C 2.182 179.063 176.870 0.018 0.000 1.079 85 L CA 3.184 58.066 54.840 0.069 0.000 0.778 85 L CB -0.701 41.413 42.059 0.092 0.000 0.893 85 L HN -0.605 7.738 8.230 0.188 0.000 0.437 86 K N -2.449 117.943 120.400 -0.014 0.000 1.969 86 K HA -0.431 3.861 4.320 -0.046 0.000 0.223 86 K C 1.975 178.570 176.600 -0.008 0.000 1.048 86 K CA 3.144 59.413 56.287 -0.030 0.000 0.983 86 K CB -0.035 32.440 32.500 -0.043 0.000 0.738 86 K HN -0.241 7.998 8.250 -0.019 0.000 0.446 87 T N -2.772 111.782 114.554 -0.001 0.000 2.564 87 T HA -0.441 3.909 4.350 -0.000 0.000 0.264 87 T C 1.129 175.833 174.700 0.008 0.000 1.100 87 T CA 2.281 64.384 62.100 0.004 0.000 1.171 87 T CB -0.223 68.650 68.868 0.009 0.000 0.863 87 T HN -0.012 8.135 8.240 -0.001 0.092 0.430 88 A N 2.169 124.998 122.820 0.015 0.000 2.558 88 A HA -0.263 4.063 4.320 0.011 0.000 0.262 88 A C 0.240 177.830 177.584 0.010 0.000 1.049 88 A CA 0.717 52.762 52.037 0.013 0.000 0.804 88 A CB 0.527 19.536 19.000 0.015 0.000 0.957 88 A HN 0.124 8.172 8.150 0.023 0.115 0.520 89 R N 1.325 121.829 120.500 0.007 0.000 2.096 89 R HA -0.287 4.056 4.340 0.006 0.000 0.240 89 R C -0.078 176.227 176.300 0.009 0.000 1.139 89 R CA 1.690 57.794 56.100 0.006 0.000 0.952 89 R CB 0.216 30.519 30.300 0.004 0.000 0.854 89 R HN 0.129 8.402 8.270 0.006 0.000 0.436 90 E N -0.568 119.636 120.200 0.007 0.000 2.176 90 E HA 0.134 4.492 4.350 0.014 0.000 0.267 90 E C -1.814 174.788 176.600 0.005 0.000 0.893 90 E CA -1.602 54.803 56.400 0.008 0.000 0.761 90 E CB 1.582 31.284 29.700 0.002 0.000 1.133 90 E HN -0.586 7.777 8.360 0.004 0.000 0.409 91 I N 5.031 125.610 120.570 0.016 0.000 2.395 91 I HA 0.040 4.207 4.170 -0.005 0.000 0.289 91 I C -0.665 175.439 176.117 -0.022 0.000 1.023 91 I CA 0.432 61.738 61.300 0.009 0.000 1.350 91 I CB 1.176 39.217 38.000 0.067 0.000 1.409 91 I HN -0.178 8.049 8.210 0.028 0.000 0.507 92 S N 7.240 122.906 115.700 -0.057 0.000 2.680 92 S HA 0.241 4.674 4.470 -0.062 0.000 0.140 92 S C -1.211 173.322 174.600 -0.112 0.000 1.357 92 S CA -0.599 57.559 58.200 -0.069 0.000 1.201 92 S CB -0.025 63.145 63.200 -0.049 0.000 1.547 92 S HN 0.431 8.695 8.310 -0.075 0.000 0.411 93 M N 1.679 121.191 119.600 -0.148 0.000 2.471 93 M HA 0.645 5.057 4.480 -0.225 -0.067 0.309 93 M C -1.855 174.353 176.300 -0.154 0.000 1.186 93 M CA -0.901 54.273 55.300 -0.210 0.000 1.008 93 M CB 2.043 34.458 32.600 -0.310 0.000 1.551 93 M HN -0.637 7.574 8.290 -0.133 0.000 0.477 94 R N 0.925 121.331 120.500 -0.156 0.000 2.229 94 R HA 0.545 4.969 4.340 -0.082 -0.133 0.332 94 R C -0.984 175.250 176.300 -0.109 0.000 0.989 94 R CA -0.450 55.588 56.100 -0.104 0.000 0.842 94 R CB 1.250 31.503 30.300 -0.079 0.000 1.119 94 R HN 0.735 8.776 8.270 -0.193 0.114 0.456 95 V N -0.383 119.485 119.914 -0.078 0.000 3.019 95 V HA 1.201 5.471 4.120 -0.102 -0.211 0.317 95 V C -1.501 174.589 176.094 -0.006 0.000 1.094 95 V CA -4.214 58.047 62.300 -0.066 0.000 1.000 95 V CB 3.506 35.289 31.823 -0.067 0.000 1.060 95 V HN 0.691 8.846 8.190 -0.059 0.000 0.443 96 R N 0.445 120.954 120.500 0.016 0.000 2.663 96 R HA 0.266 4.697 4.340 0.150 0.000 0.267 96 R C -1.920 174.452 176.300 0.120 0.000 1.038 96 R CA -0.861 55.293 56.100 0.090 0.000 0.886 96 R CB 3.666 33.988 30.300 0.037 0.000 1.249 96 R HN -0.440 7.824 8.270 -0.009 0.000 0.463 97 F N 1.908 121.931 119.950 0.121 0.000 2.590 97 F HA -0.038 4.576 4.527 0.145 0.000 0.389 97 F C -1.154 174.784 175.800 0.231 0.000 1.049 97 F CA 0.195 58.283 58.000 0.147 0.000 1.199 97 F CB 0.310 39.372 39.000 0.103 0.000 1.058 97 F HN 0.362 9.032 8.300 0.618 0.000 0.556 98 F N 7.418 127.356 119.950 -0.020 0.000 2.893 98 F HA 0.209 4.575 4.527 -0.268 0.000 0.340 98 F C -2.165 173.670 175.800 0.059 0.000 1.300 98 F CA -1.396 56.567 58.000 -0.061 0.000 1.227 98 F CB 0.125 39.175 39.000 0.083 0.000 1.044 98 F HN -0.064 8.446 8.300 0.350 0.000 0.512 99 S N 0.500 116.209 115.700 0.015 0.000 2.584 99 S HA 0.114 4.448 4.470 -0.226 0.000 0.280 99 S C -0.493 174.189 174.600 0.135 0.000 1.162 99 S CA -0.443 57.746 58.200 -0.019 0.000 0.951 99 S CB 1.585 64.811 63.200 0.044 0.000 1.108 99 S HN -0.465 7.950 8.310 0.263 0.053 0.464 100 G N 3.666 112.495 108.800 0.047 0.000 2.621 100 G HA2 0.268 4.328 3.960 0.165 0.000 0.271 100 G HA3 0.268 4.257 3.960 0.048 0.000 0.271 100 G C -1.021 173.908 174.900 0.048 0.000 1.236 100 G CA -1.159 43.991 45.100 0.083 0.000 0.958 100 G HN 0.003 8.266 8.290 -0.046 0.000 0.512 101 P HA -0.086 4.342 4.420 0.013 0.000 0.225 101 P C -1.170 176.135 177.300 0.008 0.000 1.768 101 P CA -0.587 62.521 63.100 0.013 0.000 0.943 101 P CB -1.993 29.709 31.700 0.003 0.000 1.936 102 S N 1.688 117.392 115.700 0.007 0.000 3.394 102 S HA -0.327 4.141 4.470 -0.003 0.000 0.490 102 S C 0.107 174.706 174.600 -0.002 0.000 0.702 102 S CA 0.034 58.234 58.200 0.000 0.000 1.358 102 S CB 0.084 63.285 63.200 0.002 0.000 1.128 102 S HN 0.079 8.325 8.310 0.011 0.071 0.775 103 S N 6.211 121.906 115.700 -0.008 0.000 2.580 103 S HA -0.104 4.363 4.470 -0.004 0.000 0.261 103 S C 0.392 174.989 174.600 -0.006 0.000 1.366 103 S CA 0.373 58.568 58.200 -0.008 0.000 0.996 103 S CB 0.538 63.728 63.200 -0.015 0.000 0.902 103 S HN -0.168 8.134 8.310 -0.014 0.000 0.566 104 G N 0.000 108.797 108.800 -0.004 0.000 5.446 104 G HA2 0.000 nan 3.960 nan 0.000 0.244 104 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 104 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 104 G HN 0.000 8.288 8.290 -0.004 0.000 0.925