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 2jxa_1_A DATA FIRST_RESID 29 DATA SEQUENCE GLPFGLMRRE LAcEGYPIEL RcPGSDVIMV ENANYGRTDD KIcDADPFQM DATA SEQUENCE ENVQcYLPDA FKIMSQRcNN RTQcVVVAGS DAFPDPcPGT YKYLEVQYDc DATA SEQUENCE VPYKVE 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 29 G HA2 0.000 nan 3.960 nan 0.000 0.244 29 G HA3 0.000 3.944 3.960 -0.027 0.000 0.244 29 G C 0.000 174.861 174.900 -0.066 0.000 0.946 29 G CA 0.000 45.080 45.100 -0.033 0.000 0.502 30 L N 0.252 121.434 121.223 -0.069 0.000 2.079 30 L HA -0.132 4.149 4.340 -0.099 0.000 0.210 30 L C -0.803 175.958 176.870 -0.182 0.000 1.081 30 L CA 1.102 55.881 54.840 -0.102 0.000 0.752 30 L CB -1.265 40.749 42.059 -0.075 0.000 0.896 30 L HN 0.112 8.313 8.230 -0.048 0.000 0.433 31 P HA 0.058 4.194 4.420 -0.474 0.000 0.333 31 P C -0.563 176.508 177.300 -0.382 0.000 1.315 31 P CA -0.950 61.968 63.100 -0.303 0.000 0.746 31 P CB 0.591 32.244 31.700 -0.078 0.000 1.575 32 F N -2.555 117.380 119.950 -0.026 0.000 2.748 32 F HA -0.031 4.482 4.527 -0.022 0.000 0.299 32 F C 0.993 176.777 175.800 -0.026 0.000 1.154 32 F CA 0.706 58.690 58.000 -0.027 0.000 1.446 32 F CB 0.047 39.026 39.000 -0.035 0.000 1.112 32 F HN -0.210 8.123 8.300 0.054 0.000 0.584 33 G N -1.172 107.689 108.800 0.101 0.000 2.187 33 G HA2 -0.331 3.650 3.960 0.035 0.000 0.261 33 G HA3 -0.331 3.652 3.960 0.039 0.000 0.261 33 G C -1.021 173.915 174.900 0.061 0.000 1.000 33 G CA 1.359 46.492 45.100 0.056 0.000 0.718 33 G HN 0.057 8.323 8.290 0.071 0.067 0.519 34 L N -6.244 115.028 121.223 0.082 0.000 2.705 34 L HA 0.209 4.557 4.340 0.013 0.000 0.260 34 L C -0.925 175.937 176.870 -0.012 0.000 0.921 34 L CA -1.018 53.841 54.840 0.030 0.000 0.948 34 L CB 1.226 43.302 42.059 0.030 0.000 1.427 34 L HN -0.532 7.738 8.230 0.140 0.044 0.432 35 M N 0.604 120.167 119.600 -0.062 0.000 4.046 35 M HA -0.490 4.142 4.480 -0.163 -0.250 0.157 35 M C -0.871 175.307 176.300 -0.205 0.000 1.532 35 M CA 1.244 56.461 55.300 -0.138 0.000 1.097 35 M CB -0.010 32.523 32.600 -0.112 0.000 1.346 35 M HN 0.225 8.488 8.290 -0.045 0.000 0.192 36 R N 2.467 122.712 120.500 -0.425 0.000 2.500 36 R HA 0.196 4.412 4.340 -0.207 0.000 0.277 36 R C -1.562 174.455 176.300 -0.471 0.000 1.026 36 R CA -0.728 55.072 56.100 -0.501 0.000 1.058 36 R CB 2.055 31.853 30.300 -0.837 0.000 1.078 36 R HN 0.348 8.286 8.270 -0.554 0.000 0.509 37 R N 1.746 122.154 120.500 -0.154 0.000 2.566 37 R HA 0.778 5.377 4.340 0.081 -0.210 0.271 37 R C -1.591 174.769 176.300 0.101 0.000 1.071 37 R CA -0.863 55.239 56.100 0.003 0.000 0.915 37 R CB 3.386 33.650 30.300 -0.059 0.000 1.228 37 R HN 0.302 8.531 8.270 -0.068 0.000 0.449 38 E N 4.989 125.284 120.200 0.159 0.000 2.317 38 E HA 0.400 4.805 4.350 0.092 0.000 0.270 38 E C -2.356 174.285 176.600 0.068 0.000 0.885 38 E CA -1.240 55.233 56.400 0.121 0.000 0.760 38 E CB 4.151 33.947 29.700 0.159 0.000 1.227 38 E HN 0.066 8.547 8.360 0.202 0.000 0.434 39 L N 1.954 123.190 121.223 0.021 0.000 2.431 39 L HA 0.948 5.525 4.340 -0.005 -0.240 0.266 39 L C -1.622 175.232 176.870 -0.027 0.000 0.978 39 L CA -1.319 53.504 54.840 -0.028 0.000 0.822 39 L CB 3.493 45.482 42.059 -0.116 0.000 1.310 39 L HN 0.362 8.606 8.230 0.023 0.000 0.409 40 A N 4.070 126.877 122.820 -0.022 0.000 2.515 40 A HA 0.439 4.733 4.320 -0.042 0.000 0.298 40 A C -1.813 175.744 177.584 -0.045 0.000 1.059 40 A CA -1.154 50.869 52.037 -0.024 0.000 0.698 40 A CB 3.521 22.533 19.000 0.020 0.000 1.289 40 A HN 0.297 8.443 8.150 -0.008 0.000 0.404 41 c N 3.048 121.593 118.600 -0.091 0.000 2.632 41 c HA -0.011 4.441 4.570 -0.197 0.000 0.415 41 c C 0.449 174.473 174.090 -0.110 0.000 1.332 41 c CA -0.826 55.402 56.329 -0.168 0.000 1.874 41 c CB -1.546 40.862 42.510 -0.170 0.000 2.596 41 c HN 0.667 8.828 8.230 -0.116 0.000 0.590 42 E N 3.834 123.825 120.200 -0.348 0.000 2.653 42 E HA -0.494 4.067 4.350 -0.091 -0.266 0.264 42 E C 1.352 178.019 176.600 0.112 0.000 0.949 42 E CA 1.544 57.830 56.400 -0.190 0.000 0.953 42 E CB 0.467 29.945 29.700 -0.370 0.000 0.925 42 E HN -0.350 7.670 8.360 -0.567 0.000 0.475 43 G N 3.769 112.651 108.800 0.137 0.000 2.195 43 G HA2 -0.370 3.606 3.960 0.027 0.000 0.246 43 G HA3 -0.370 3.611 3.960 0.035 0.000 0.246 43 G C -0.696 174.142 174.900 -0.103 0.000 0.984 43 G CA 0.345 45.476 45.100 0.051 0.000 0.633 43 G HN 0.084 8.363 8.290 0.100 0.071 0.525 44 Y N 0.140 120.458 120.300 0.031 0.000 2.509 44 Y HA 0.401 4.981 4.550 0.049 0.000 0.341 44 Y C -2.041 173.880 175.900 0.036 0.000 1.038 44 Y CA -3.070 55.054 58.100 0.040 0.000 1.089 44 Y CB 0.757 39.242 38.460 0.042 0.000 1.241 44 Y HN -0.513 7.971 8.280 0.434 0.057 0.468 45 P HA 0.267 4.875 4.420 0.114 -0.120 0.275 45 P C -1.446 175.926 177.300 0.119 0.000 1.227 45 P CA -0.289 62.886 63.100 0.124 0.000 0.781 45 P CB 0.656 32.410 31.700 0.091 0.000 0.906 46 I N 1.840 122.469 120.570 0.098 0.000 2.530 46 I HA 0.302 4.518 4.170 0.077 0.000 0.297 46 I C -2.428 173.727 176.117 0.064 0.000 1.011 46 I CA -1.780 59.568 61.300 0.080 0.000 1.107 46 I CB 3.559 41.607 38.000 0.080 0.000 1.285 46 I HN 0.809 8.966 8.210 0.102 0.113 0.436 47 E N 7.900 128.133 120.200 0.055 0.000 2.224 47 E HA 0.640 5.211 4.350 0.026 -0.205 0.265 47 E C -1.642 174.979 176.600 0.035 0.000 0.878 47 E CA -2.116 54.307 56.400 0.038 0.000 0.759 47 E CB 3.521 33.246 29.700 0.040 0.000 1.164 47 E HN 0.099 8.496 8.360 0.061 0.000 0.414 48 L N 4.619 125.836 121.223 -0.010 0.000 2.334 48 L HA 0.382 4.960 4.340 0.053 -0.206 0.276 48 L C -0.862 175.997 176.870 -0.018 0.000 1.014 48 L CA -1.280 53.534 54.840 -0.043 0.000 0.815 48 L CB 2.662 44.549 42.059 -0.287 0.000 1.268 48 L HN 0.386 8.600 8.230 -0.027 0.000 0.428 49 R N -0.134 120.406 120.500 0.066 0.000 2.522 49 R HA 0.558 5.101 4.340 0.030 -0.185 0.283 49 R C -1.603 174.784 176.300 0.145 0.000 1.074 49 R CA -1.069 55.074 56.100 0.072 0.000 0.925 49 R CB 3.482 33.821 30.300 0.064 0.000 1.205 49 R HN -0.158 8.209 8.270 0.162 0.000 0.436 50 c N 3.946 122.619 118.600 0.122 0.000 2.365 50 c HA 0.384 5.088 4.570 0.224 0.000 0.351 50 c C -1.852 172.298 174.090 0.100 0.000 1.240 50 c CA -2.112 54.312 56.329 0.159 0.000 2.062 50 c CB 0.008 42.611 42.510 0.156 0.000 2.387 50 c HN 0.585 8.754 8.230 0.073 0.105 0.537 51 P HA 0.006 4.458 4.420 0.054 0.000 0.272 51 P C -0.292 177.040 177.300 0.053 0.000 1.230 51 P CA 0.344 63.481 63.100 0.062 0.000 0.788 51 P CB 0.707 32.440 31.700 0.055 0.000 0.949 52 G N 1.199 110.022 108.800 0.039 0.000 2.634 52 G HA2 -0.330 3.646 3.960 0.026 0.000 0.309 52 G HA3 -0.330 3.651 3.960 0.035 0.000 0.309 52 G C -0.563 174.356 174.900 0.032 0.000 1.265 52 G CA 0.800 45.920 45.100 0.033 0.000 0.998 52 G HN 0.158 8.468 8.290 0.034 0.000 0.551 53 S N 3.460 119.182 115.700 0.037 0.000 2.583 53 S HA 0.064 4.543 4.470 0.015 0.000 0.239 53 S C -0.674 173.965 174.600 0.065 0.000 0.966 53 S CA -0.183 58.038 58.200 0.035 0.000 0.973 53 S CB 0.829 64.049 63.200 0.032 0.000 0.794 53 S HN 0.017 8.351 8.310 0.041 0.000 0.463 54 D N 1.996 122.440 120.400 0.074 0.000 2.377 54 D HA 0.154 4.977 4.640 0.117 -0.112 0.245 54 D C -0.472 175.894 176.300 0.110 0.000 1.196 54 D CA 0.604 54.665 54.000 0.101 0.000 0.962 54 D CB 1.449 42.307 40.800 0.097 0.000 1.127 54 D HN -0.594 7.729 8.370 0.064 0.086 0.471 55 V N -6.332 113.664 119.914 0.137 0.000 2.823 55 V HA 0.389 4.640 4.120 0.095 -0.073 0.312 55 V C -0.784 175.390 176.094 0.134 0.000 1.072 55 V CA -2.610 59.767 62.300 0.130 0.000 0.937 55 V CB 2.658 34.591 31.823 0.184 0.000 1.013 55 V HN 0.515 8.682 8.190 0.141 0.108 0.430 56 I N 4.320 124.944 120.570 0.090 0.000 2.648 56 I HA -0.127 4.316 4.170 0.248 -0.123 0.284 56 I C -0.866 175.312 176.117 0.102 0.000 1.153 56 I CA 1.311 62.659 61.300 0.079 0.000 1.426 56 I CB 0.548 38.436 38.000 -0.188 0.000 1.381 56 I HN 0.908 9.018 8.210 0.048 0.129 0.571 57 M N 5.022 124.747 119.600 0.208 0.000 2.035 57 M HA 0.517 5.068 4.480 0.118 0.000 0.286 57 M C -1.570 174.877 176.300 0.245 0.000 0.907 57 M CA -1.212 54.193 55.300 0.176 0.000 0.935 57 M CB 1.681 34.374 32.600 0.155 0.000 1.557 57 M HN 0.260 8.774 8.290 0.373 0.000 0.426 58 V N 7.240 127.275 119.914 0.201 0.000 2.493 58 V HA -0.362 3.970 4.120 0.353 0.000 0.292 58 V C -0.319 176.034 176.094 0.431 0.000 1.016 58 V CA 2.010 64.491 62.300 0.302 0.000 1.097 58 V CB -0.150 31.777 31.823 0.174 0.000 0.947 58 V HN 0.259 8.753 8.190 0.114 -0.236 0.479 59 E N 9.092 129.512 120.200 0.367 0.000 2.152 59 E HA 0.004 4.474 4.350 0.200 0.000 0.195 59 E C -0.427 176.196 176.600 0.039 0.000 0.934 59 E CA 1.048 57.572 56.400 0.207 0.000 0.869 59 E CB 1.358 31.122 29.700 0.108 0.000 0.842 59 E HN 0.563 9.131 8.360 0.347 0.000 0.472 60 N N -1.995 116.777 118.700 0.120 0.000 2.331 60 N HA 0.205 4.744 4.740 -0.335 0.000 0.280 60 N C -2.781 172.870 175.510 0.234 0.000 1.155 60 N CA -0.064 52.984 53.050 -0.005 0.000 0.822 60 N CB 3.904 42.361 38.487 -0.049 0.000 1.619 60 N HN -0.509 7.998 8.380 0.211 0.000 0.476 61 A N 0.113 123.108 122.820 0.292 0.000 2.599 61 A HA 0.867 5.539 4.320 0.252 -0.200 0.294 61 A C -2.647 175.125 177.584 0.314 0.000 1.055 61 A CA -0.509 51.725 52.037 0.328 0.000 0.683 61 A CB 3.709 22.952 19.000 0.406 0.000 1.278 61 A HN 0.225 8.494 8.150 0.198 0.000 0.412 62 N N -1.177 117.692 118.700 0.281 0.000 2.484 62 N HA 0.280 5.206 4.740 0.310 0.000 0.269 62 N C -2.407 173.249 175.510 0.242 0.000 1.237 62 N CA 0.191 53.405 53.050 0.273 0.000 0.838 62 N CB 3.967 42.595 38.487 0.236 0.000 1.593 62 N HN 0.091 8.627 8.380 0.259 0.000 0.485 63 Y N 5.045 125.386 120.300 0.068 0.000 2.331 63 Y HA 0.905 5.576 4.550 -0.178 -0.228 0.334 63 Y C -1.534 174.246 175.900 -0.199 0.000 0.960 63 Y CA -1.602 56.442 58.100 -0.093 0.000 1.130 63 Y CB 2.873 41.338 38.460 0.009 0.000 1.164 63 Y HN -0.259 8.215 8.280 0.325 0.000 0.458 64 G N 8.163 116.371 108.800 -0.987 0.000 2.534 64 G HA2 0.008 3.495 3.960 -0.788 0.000 0.142 64 G HA3 0.008 3.791 3.960 -0.586 -0.174 0.142 64 G C -3.221 170.935 174.900 -1.240 0.000 1.178 64 G CA 0.664 45.242 45.100 -0.869 0.000 1.037 64 G HN 0.625 8.188 8.290 -1.211 0.000 0.474 65 R N 0.474 120.404 120.500 -0.949 0.000 2.542 65 R HA 0.263 3.751 4.340 -1.420 0.000 0.284 65 R C -2.168 173.885 176.300 -0.412 0.000 1.167 65 R CA 0.217 55.833 56.100 -0.806 0.000 1.000 65 R CB 1.806 31.843 30.300 -0.438 0.000 1.229 65 R HN -0.125 7.596 8.270 -0.739 0.107 0.416 66 T N 0.073 114.587 114.554 -0.066 0.000 3.091 66 T HA 0.324 4.721 4.350 -0.150 -0.138 0.277 66 T C -0.617 174.137 174.700 0.091 0.000 0.996 66 T CA -0.940 61.142 62.100 -0.031 0.000 0.897 66 T CB 1.031 69.906 68.868 0.012 0.000 1.109 66 T HN 0.770 9.228 8.240 0.364 0.000 0.534 67 D N 0.065 120.556 120.400 0.152 0.000 2.602 67 D HA 0.067 4.737 4.640 0.050 0.000 0.236 67 D C -1.290 175.060 176.300 0.083 0.000 1.209 67 D CA -1.358 52.692 54.000 0.083 0.000 0.831 67 D CB 3.620 44.431 40.800 0.018 0.000 1.478 67 D HN -0.822 7.648 8.370 0.260 0.057 0.438 68 D N -0.309 120.114 120.400 0.038 0.000 2.433 68 D HA 0.011 4.682 4.640 0.052 0.000 0.211 68 D C 0.374 176.685 176.300 0.017 0.000 1.114 68 D CA 0.023 54.042 54.000 0.031 0.000 0.837 68 D CB 0.021 40.827 40.800 0.010 0.000 0.984 68 D HN 0.221 8.604 8.370 0.022 0.000 0.505 69 K N -1.087 119.314 120.400 0.002 0.000 2.373 69 K HA 0.159 4.473 4.320 -0.009 0.000 0.202 69 K C -1.200 175.383 176.600 -0.027 0.000 1.025 69 K CA -0.174 56.105 56.287 -0.014 0.000 1.115 69 K CB 0.710 33.196 32.500 -0.023 0.000 0.858 69 K HN 0.274 8.975 8.250 -0.000 -0.451 0.525 70 I N -0.234 120.320 120.570 -0.027 0.000 2.441 70 I HA 0.084 4.207 4.170 -0.079 0.000 0.295 70 I C -0.715 175.415 176.117 0.022 0.000 0.994 70 I CA -1.956 59.302 61.300 -0.070 0.000 1.144 70 I CB 1.321 39.175 38.000 -0.243 0.000 1.314 70 I HN -0.639 7.513 8.210 0.004 0.060 0.445 71 c N 3.972 122.583 118.600 0.019 0.000 3.873 71 c HA -0.263 4.349 4.570 0.071 0.000 0.302 71 c C -0.541 173.648 174.090 0.164 0.000 1.266 71 c CA -0.140 56.259 56.329 0.117 0.000 2.185 71 c CB -2.159 40.456 42.510 0.176 0.000 1.380 71 c HN 0.706 8.919 8.230 -0.028 0.000 0.623 72 D N 0.467 120.902 120.400 0.058 0.000 2.536 72 D HA -0.322 4.332 4.640 0.024 0.000 0.260 72 D C 0.045 176.328 176.300 -0.027 0.000 1.270 72 D CA 1.434 55.445 54.000 0.018 0.000 0.934 72 D CB 0.268 41.062 40.800 -0.012 0.000 1.129 72 D HN -0.320 8.066 8.370 0.026 0.000 0.533 73 A N 6.228 129.020 122.820 -0.046 0.000 2.726 73 A HA 0.314 4.482 4.320 -0.255 0.000 0.248 73 A C -2.044 175.476 177.584 -0.107 0.000 1.249 73 A CA -1.203 50.716 52.037 -0.196 0.000 0.846 73 A CB 2.711 21.453 19.000 -0.430 0.000 1.391 73 A HN -0.331 7.824 8.150 0.010 0.000 0.497 74 D N -2.399 117.937 120.400 -0.106 0.000 2.443 74 D HA 0.041 4.663 4.640 -0.031 0.000 0.239 74 D C 0.251 176.540 176.300 -0.018 0.000 1.136 74 D CA -2.351 51.635 54.000 -0.024 0.000 0.879 74 D CB -0.867 39.962 40.800 0.047 0.000 1.195 74 D HN 0.020 8.284 8.370 -0.177 0.000 0.443 75 P HA -0.234 4.109 4.420 -0.128 0.000 0.216 75 P C 0.929 178.107 177.300 -0.202 0.000 1.150 75 P CA 2.016 65.000 63.100 -0.193 0.000 0.843 75 P CB 0.156 31.647 31.700 -0.347 0.000 0.787 76 F N -4.321 115.626 119.950 -0.005 0.000 2.216 76 F HA -0.213 4.315 4.527 0.003 0.000 0.300 76 F C 1.837 177.642 175.800 0.009 0.000 1.085 76 F CA 3.265 61.266 58.000 0.001 0.000 1.326 76 F CB -0.609 38.390 39.000 -0.001 0.000 1.027 76 F HN -0.379 7.882 8.300 -0.038 0.017 0.497 77 Q N -3.174 116.734 119.800 0.180 0.000 2.424 77 Q HA -0.075 4.347 4.340 0.136 0.000 0.204 77 Q C 1.482 177.543 176.000 0.102 0.000 0.933 77 Q CA 1.443 57.328 55.803 0.136 0.000 0.929 77 Q CB 0.475 29.296 28.738 0.138 0.000 1.037 77 Q HN -0.560 7.692 8.270 0.164 0.116 0.511 78 M N -2.673 116.963 119.600 0.061 0.000 2.382 78 M HA 0.034 4.553 4.480 0.066 0.000 0.247 78 M C 1.110 177.417 176.300 0.011 0.000 1.104 78 M CA 1.668 56.992 55.300 0.040 0.000 1.030 78 M CB -0.089 32.521 32.600 0.017 0.000 1.424 78 M HN -0.791 7.330 8.290 0.042 0.194 0.486 79 E N -0.505 119.698 120.200 0.006 0.000 2.031 79 E HA -0.234 4.100 4.350 -0.027 0.000 0.193 79 E C 0.499 177.105 176.600 0.010 0.000 0.994 79 E CA 2.043 58.441 56.400 -0.004 0.000 0.800 79 E CB 0.096 29.802 29.700 0.011 0.000 0.752 79 E HN -0.437 7.782 8.360 0.024 0.156 0.447 80 N N -0.955 117.755 118.700 0.017 0.000 2.420 80 N HA -0.089 4.658 4.740 0.011 0.000 0.262 80 N C 0.073 175.571 175.510 -0.020 0.000 1.144 80 N CA 0.280 53.332 53.050 0.004 0.000 0.952 80 N CB 0.273 38.762 38.487 0.003 0.000 1.081 80 N HN -0.114 8.285 8.380 0.030 0.000 0.480 81 V N -0.426 119.481 119.914 -0.012 0.000 3.039 81 V HA 0.218 4.315 4.120 -0.038 0.000 0.369 81 V C -0.809 175.259 176.094 -0.043 0.000 1.344 81 V CA -0.449 61.838 62.300 -0.021 0.000 1.270 81 V CB -0.353 31.479 31.823 0.015 0.000 1.284 81 V HN 0.066 8.259 8.190 0.004 0.000 0.518 82 Q N 0.815 120.574 119.800 -0.068 0.000 2.891 82 Q HA 0.210 4.519 4.340 -0.053 0.000 0.242 82 Q C -1.904 174.016 176.000 -0.134 0.000 0.959 82 Q CA -0.688 55.096 55.803 -0.033 0.000 0.707 82 Q CB 0.325 29.133 28.738 0.117 0.000 1.283 82 Q HN -0.079 8.194 8.270 -0.063 -0.041 0.480 83 c N 2.598 120.893 118.600 -0.508 0.000 2.599 83 c HA 0.367 4.874 4.570 -0.106 0.000 0.354 83 c C -2.334 171.353 174.090 -0.672 0.000 1.092 83 c CA -0.704 55.398 56.329 -0.377 0.000 1.280 83 c CB 1.627 43.961 42.510 -0.294 0.000 1.829 83 c HN 0.255 7.965 8.230 -0.868 0.000 0.454 84 Y N 6.069 126.363 120.300 -0.010 0.000 2.536 84 Y HA 0.093 4.645 4.550 0.003 0.000 0.347 84 Y C -1.630 174.310 175.900 0.066 0.000 1.000 84 Y CA -1.514 56.598 58.100 0.020 0.000 1.051 84 Y CB 3.159 41.637 38.460 0.030 0.000 1.259 84 Y HN 0.308 8.711 8.280 0.205 0.000 0.468 85 L N 1.475 122.852 121.223 0.256 0.000 2.492 85 L HA 0.609 5.069 4.340 0.200 0.000 0.259 85 L C -1.913 175.098 176.870 0.234 0.000 1.229 85 L CA -2.724 52.258 54.840 0.236 0.000 0.903 85 L CB 1.623 43.858 42.059 0.293 0.000 1.114 85 L HN 0.104 8.808 8.230 0.268 -0.314 0.494 86 P HA -0.194 4.341 4.420 0.191 0.000 0.216 86 P C 0.932 178.362 177.300 0.217 0.000 1.157 86 P CA 2.626 65.837 63.100 0.185 0.000 0.880 86 P CB -0.053 31.723 31.700 0.125 0.000 0.791 87 D N -3.045 117.452 120.400 0.162 0.000 2.271 87 D HA -0.259 4.455 4.640 0.125 0.000 0.207 87 D C 1.713 178.087 176.300 0.122 0.000 0.983 87 D CA 2.968 57.040 54.000 0.120 0.000 0.878 87 D CB -0.993 39.840 40.800 0.055 0.000 0.920 87 D HN 0.401 8.853 8.370 0.138 0.000 0.479 88 A N -0.238 122.707 122.820 0.208 0.000 1.986 88 A HA -0.349 4.082 4.320 0.186 0.000 0.220 88 A C 1.047 178.788 177.584 0.262 0.000 1.171 88 A CA 2.951 55.163 52.037 0.291 0.000 0.640 88 A CB -0.585 18.704 19.000 0.480 0.000 0.811 88 A HN 0.058 8.184 8.150 0.233 0.164 0.451 89 F N -0.950 119.083 119.950 0.139 0.000 2.134 89 F HA -0.399 4.209 4.527 0.135 0.000 0.299 89 F C 0.974 176.811 175.800 0.062 0.000 1.097 89 F CA 3.103 61.169 58.000 0.110 0.000 1.264 89 F CB 0.248 39.304 39.000 0.093 0.000 1.001 89 F HN 0.031 8.438 8.300 0.402 0.134 0.479 90 K N 0.115 120.372 120.400 -0.240 0.000 2.097 90 K HA -0.332 3.606 4.320 -0.636 0.000 0.206 90 K C 2.302 178.710 176.600 -0.320 0.000 1.049 90 K CA 3.053 59.123 56.287 -0.362 0.000 0.933 90 K CB -0.710 31.726 32.500 -0.106 0.000 0.717 90 K HN -0.573 7.635 8.250 0.084 0.092 0.442 91 I N 1.049 121.476 120.570 -0.237 0.000 2.142 91 I HA -0.412 3.605 4.170 -0.256 0.000 0.240 91 I C 2.380 178.365 176.117 -0.220 0.000 1.078 91 I CA 3.578 64.717 61.300 -0.269 0.000 1.343 91 I CB -0.078 37.658 38.000 -0.440 0.000 1.046 91 I HN -0.455 7.645 8.210 -0.169 0.009 0.405 92 M N -1.452 118.060 119.600 -0.147 0.000 2.175 92 M HA -0.242 4.217 4.480 -0.036 0.000 0.264 92 M C 2.670 178.866 176.300 -0.175 0.000 1.063 92 M CA 0.658 55.913 55.300 -0.075 0.000 1.119 92 M CB -1.652 30.987 32.600 0.065 0.000 1.377 92 M HN -0.356 7.873 8.290 -0.101 0.000 0.415 93 S N 1.319 116.797 115.700 -0.371 0.000 2.356 93 S HA -0.249 4.186 4.470 -0.265 -0.125 0.223 93 S C 2.835 177.299 174.600 -0.227 0.000 1.032 93 S CA 3.535 61.496 58.200 -0.399 0.000 1.005 93 S CB -0.733 61.962 63.200 -0.842 0.000 0.867 93 S HN 0.323 8.326 8.310 -0.512 0.000 0.449 94 Q N 0.532 120.199 119.800 -0.222 0.000 2.119 94 Q HA -0.295 3.975 4.340 -0.117 0.000 0.201 94 Q C 2.050 177.985 176.000 -0.108 0.000 0.972 94 Q CA 2.957 58.675 55.803 -0.142 0.000 0.847 94 Q CB -0.116 28.538 28.738 -0.140 0.000 0.903 94 Q HN -0.212 7.892 8.270 -0.276 0.000 0.433 95 R N -2.847 117.584 120.500 -0.115 0.000 2.119 95 R HA -0.152 4.143 4.340 -0.075 0.000 0.222 95 R C 1.250 177.506 176.300 -0.073 0.000 1.088 95 R CA 2.463 58.512 56.100 -0.084 0.000 0.984 95 R CB 0.493 30.746 30.300 -0.077 0.000 0.884 95 R HN -0.523 7.566 8.270 -0.142 0.096 0.447 96 c N -5.507 113.041 118.600 -0.087 0.000 3.188 96 c HA 0.179 4.697 4.570 -0.087 0.000 0.315 96 c C -0.772 173.277 174.090 -0.070 0.000 1.285 96 c CA -0.775 55.497 56.329 -0.096 0.000 1.729 96 c CB 0.412 42.832 42.510 -0.150 0.000 2.257 96 c HN 0.314 8.382 8.230 -0.102 0.101 0.645 97 N N 2.416 121.083 118.700 -0.055 0.000 2.454 97 N HA -0.206 4.695 4.740 0.006 -0.156 0.260 97 N C 0.270 175.789 175.510 0.016 0.000 1.218 97 N CA 1.235 54.277 53.050 -0.013 0.000 0.904 97 N CB -0.124 38.350 38.487 -0.022 0.000 1.065 97 N HN 0.052 8.284 8.380 -0.077 0.102 0.462 98 N N -2.185 116.548 118.700 0.054 0.000 2.828 98 N HA -0.378 4.449 4.740 0.145 0.000 0.248 98 N C -1.402 174.167 175.510 0.100 0.000 1.044 98 N CA 2.341 55.457 53.050 0.110 0.000 0.851 98 N CB -0.670 37.887 38.487 0.117 0.000 1.136 98 N HN 0.066 8.482 8.380 0.059 0.000 0.572 99 R N -2.389 118.134 120.500 0.038 0.000 2.711 99 R HA 0.356 4.698 4.340 0.002 0.000 0.284 99 R C 0.322 176.621 176.300 -0.002 0.000 0.968 99 R CA -1.481 54.621 56.100 0.003 0.000 0.924 99 R CB 2.216 32.502 30.300 -0.025 0.000 1.162 99 R HN -0.437 7.787 8.270 0.019 0.058 0.465 100 T N 2.699 117.246 114.554 -0.011 0.000 2.904 100 T HA -0.229 4.257 4.350 0.028 -0.120 0.267 100 T C -0.404 174.290 174.700 -0.011 0.000 1.059 100 T CA 4.230 66.330 62.100 0.001 0.000 1.137 100 T CB 0.780 69.641 68.868 -0.012 0.000 0.879 100 T HN 0.570 8.793 8.240 -0.028 0.000 0.467 101 Q N -2.686 117.096 119.800 -0.030 0.000 2.435 101 Q HA 0.569 5.040 4.340 -0.055 -0.164 0.282 101 Q C -2.241 173.731 176.000 -0.048 0.000 1.020 101 Q CA -1.738 54.042 55.803 -0.039 0.000 0.820 101 Q CB 3.379 32.109 28.738 -0.015 0.000 1.436 101 Q HN -0.616 7.615 8.270 -0.032 0.020 0.395 102 c N -2.346 116.222 118.600 -0.054 0.000 3.006 102 c HA 0.395 4.946 4.570 -0.032 0.000 0.359 102 c C -2.090 171.989 174.090 -0.019 0.000 1.103 102 c CA -1.050 55.254 56.329 -0.042 0.000 1.286 102 c CB 2.677 45.148 42.510 -0.064 0.000 1.694 102 c HN 0.263 8.458 8.230 -0.059 0.000 0.511 103 V N 3.775 123.689 119.914 -0.000 0.000 2.495 103 V HA 1.115 5.521 4.120 0.030 -0.269 0.298 103 V C -0.674 175.443 176.094 0.039 0.000 1.031 103 V CA -1.309 61.005 62.300 0.023 0.000 0.871 103 V CB 1.891 33.728 31.823 0.024 0.000 0.988 103 V HN 0.267 8.454 8.190 -0.005 0.000 0.432 104 V N 7.801 127.758 119.914 0.073 0.000 2.971 104 V HA 0.273 4.443 4.120 0.084 0.000 0.309 104 V C -1.630 174.557 176.094 0.156 0.000 1.130 104 V CA -1.285 61.084 62.300 0.115 0.000 0.964 104 V CB 4.824 36.742 31.823 0.159 0.000 1.029 104 V HN 0.543 8.779 8.190 0.076 0.000 0.427 105 V N 4.680 124.699 119.914 0.174 0.000 2.427 105 V HA -0.123 4.187 4.120 0.125 -0.116 0.268 105 V C 0.479 176.712 176.094 0.231 0.000 1.046 105 V CA 0.322 62.721 62.300 0.164 0.000 0.970 105 V CB -0.404 31.488 31.823 0.115 0.000 1.001 105 V HN 0.363 8.644 8.190 0.153 0.000 0.476 106 A N 8.391 131.267 122.820 0.093 0.000 2.190 106 A HA -0.057 3.995 4.320 -0.446 0.000 0.226 106 A C -0.886 176.646 177.584 -0.086 0.000 1.402 106 A CA 0.238 52.192 52.037 -0.138 0.000 1.288 106 A CB -1.683 17.279 19.000 -0.063 0.000 0.833 106 A HN 0.898 8.997 8.150 0.109 0.117 0.564 107 G N -3.378 105.484 108.800 0.104 0.000 2.586 107 G HA2 -0.040 3.998 3.960 0.130 0.000 0.105 107 G HA3 -0.040 4.013 3.960 0.154 0.000 0.105 107 G C -1.868 173.140 174.900 0.180 0.000 1.129 107 G CA -0.022 45.177 45.100 0.166 0.000 1.127 107 G HN -0.213 8.084 8.290 0.250 0.144 0.532 108 S N -0.129 115.633 115.700 0.103 0.000 2.743 108 S HA -0.460 4.037 4.470 0.046 0.000 0.629 108 S C 0.920 175.545 174.600 0.042 0.000 3.251 108 S CA 1.222 59.458 58.200 0.060 0.000 3.727 108 S CB 0.347 63.573 63.200 0.043 0.000 0.334 108 S HN 0.121 8.489 8.310 0.096 0.000 1.636 109 D N 0.480 120.886 120.400 0.010 0.000 2.384 109 D HA -0.164 4.458 4.640 -0.030 0.000 0.222 109 D C 0.369 176.628 176.300 -0.069 0.000 0.976 109 D CA 2.053 56.038 54.000 -0.027 0.000 0.915 109 D CB -0.553 40.229 40.800 -0.030 0.000 0.896 109 D HN 0.302 8.678 8.370 0.010 0.000 0.523 110 A N -2.966 119.833 122.820 -0.034 0.000 2.167 110 A HA -0.019 4.165 4.320 -0.228 0.000 0.214 110 A C -0.497 176.785 177.584 -0.504 0.000 1.151 110 A CA 1.103 53.042 52.037 -0.164 0.000 0.735 110 A CB 0.745 19.758 19.000 0.023 0.000 0.802 110 A HN -0.511 7.576 8.150 0.040 0.087 0.467 111 F N -2.876 116.918 119.950 -0.261 0.000 2.573 111 F HA 0.262 4.562 4.527 -0.379 0.000 0.316 111 F C -2.339 173.209 175.800 -0.421 0.000 1.148 111 F CA -2.447 55.264 58.000 -0.481 0.000 0.940 111 F CB 2.266 40.647 39.000 -1.030 0.000 1.214 111 F HN -0.600 7.561 8.300 0.021 0.151 0.448 112 P HA -0.196 4.182 4.420 -0.070 0.000 0.288 112 P C -1.582 175.693 177.300 -0.041 0.000 1.320 112 P CA -0.094 62.953 63.100 -0.088 0.000 0.862 112 P CB 0.728 32.400 31.700 -0.047 0.000 1.369 113 D N -4.431 115.988 120.400 0.031 0.000 2.346 113 D HA 0.299 5.030 4.640 0.151 0.000 0.255 113 D C -1.391 174.968 176.300 0.099 0.000 1.276 113 D CA -2.474 51.580 54.000 0.090 0.000 0.941 113 D CB 0.262 41.100 40.800 0.063 0.000 1.199 113 D HN -0.122 8.262 8.370 0.023 0.000 0.537 114 P HA 0.056 4.530 4.420 0.090 0.000 0.216 114 P C -1.032 176.311 177.300 0.071 0.000 1.154 114 P CA 0.792 63.957 63.100 0.108 0.000 0.857 114 P CB 0.830 32.614 31.700 0.140 0.000 0.787 115 c N -3.290 115.346 118.600 0.059 0.000 3.188 115 c HA 0.549 5.138 4.570 0.031 0.000 0.230 115 c C -2.580 171.529 174.090 0.033 0.000 1.239 115 c CA -4.675 51.669 56.329 0.025 0.000 1.494 115 c CB -0.682 41.815 42.510 -0.022 0.000 1.798 115 c HN 0.009 8.291 8.230 0.086 0.000 0.458 116 P HA -0.099 4.360 4.420 0.065 0.000 0.267 116 P C 0.457 177.784 177.300 0.044 0.000 1.205 116 P CA 1.305 64.436 63.100 0.052 0.000 0.765 116 P CB -0.102 31.627 31.700 0.047 0.000 0.828 117 G N 3.177 112.010 108.800 0.055 0.000 2.201 117 G HA2 -0.283 3.712 3.960 0.059 0.000 0.212 117 G HA3 -0.283 3.704 3.960 0.045 0.000 0.212 117 G C -0.925 174.020 174.900 0.074 0.000 0.994 117 G CA -0.202 44.932 45.100 0.057 0.000 0.644 117 G HN 0.368 8.698 8.290 0.066 0.000 0.508 118 T N 2.669 117.260 114.554 0.061 0.000 2.888 118 T HA 0.260 4.665 4.350 0.092 0.000 0.284 118 T C -2.058 172.697 174.700 0.092 0.000 1.017 118 T CA -0.526 61.611 62.100 0.061 0.000 1.022 118 T CB 2.164 71.027 68.868 -0.007 0.000 1.013 118 T HN -0.714 7.496 8.240 0.044 0.056 0.465 119 Y N 7.504 127.781 120.300 -0.038 0.000 2.600 119 Y HA -0.024 4.509 4.550 -0.029 0.000 0.351 119 Y C -1.554 174.272 175.900 -0.123 0.000 1.042 119 Y CA 0.296 58.370 58.100 -0.042 0.000 1.333 119 Y CB -0.701 37.761 38.460 0.003 0.000 1.172 119 Y HN 0.120 8.409 8.280 0.209 0.117 0.517 120 K N 5.664 125.792 120.400 -0.454 0.000 2.679 120 K HA 0.245 4.225 4.320 -0.735 -0.101 0.280 120 K C -0.409 175.782 176.600 -0.682 0.000 1.040 120 K CA 0.249 56.102 56.287 -0.724 0.000 1.002 120 K CB 1.358 33.263 32.500 -0.991 0.000 1.276 120 K HN -0.192 8.024 8.250 -0.377 -0.192 0.492 121 Y N -7.714 112.207 120.300 -0.632 0.000 2.779 121 Y HA 0.431 4.891 4.550 -0.451 -0.181 0.340 121 Y C -2.940 172.700 175.900 -0.433 0.000 1.252 121 Y CA -1.561 56.260 58.100 -0.466 0.000 1.072 121 Y CB 1.961 40.239 38.460 -0.302 0.000 1.343 121 Y HN 0.236 7.753 8.280 -1.272 0.000 0.450 122 L N 0.395 121.670 121.223 0.087 0.000 2.376 122 L HA 0.873 5.493 4.340 0.077 -0.234 0.275 122 L C -1.891 175.063 176.870 0.141 0.000 0.987 122 L CA -1.110 53.771 54.840 0.069 0.000 0.828 122 L CB 3.792 45.795 42.059 -0.094 0.000 1.249 122 L HN 0.296 8.578 8.230 0.088 0.000 0.409 123 E N 7.442 127.756 120.200 0.189 0.000 2.176 123 E HA 0.662 5.206 4.350 0.067 -0.154 0.267 123 E C -2.117 174.580 176.600 0.162 0.000 0.893 123 E CA -1.836 54.637 56.400 0.122 0.000 0.761 123 E CB 3.424 33.176 29.700 0.086 0.000 1.133 123 E HN 0.487 8.986 8.360 0.232 0.000 0.409 124 V N 6.325 126.336 119.914 0.161 0.000 2.569 124 V HA 0.450 4.869 4.120 0.237 -0.157 0.301 124 V C -1.940 174.304 176.094 0.251 0.000 1.044 124 V CA -1.252 61.182 62.300 0.224 0.000 0.874 124 V CB 2.660 34.623 31.823 0.233 0.000 1.002 124 V HN 0.651 8.920 8.190 0.132 0.000 0.424 125 Q N 7.200 127.135 119.800 0.225 0.000 2.307 125 Q HA 0.762 5.313 4.340 0.097 -0.152 0.262 125 Q C -0.986 175.165 176.000 0.252 0.000 0.961 125 Q CA -1.154 54.741 55.803 0.154 0.000 0.882 125 Q CB 1.878 30.649 28.738 0.055 0.000 1.264 125 Q HN 0.899 9.194 8.270 0.220 0.107 0.446 126 Y N -0.280 120.063 120.300 0.071 0.000 2.670 126 Y HA 0.638 5.327 4.550 0.092 -0.084 0.334 126 Y C -2.994 172.944 175.900 0.063 0.000 1.185 126 Y CA -2.184 55.965 58.100 0.081 0.000 1.053 126 Y CB 3.136 41.651 38.460 0.091 0.000 1.298 126 Y HN 1.053 9.200 8.280 -0.222 0.000 0.459 127 D N -1.104 119.384 120.400 0.148 0.000 2.477 127 D HA 0.397 4.958 4.640 -0.133 0.000 0.234 127 D C -1.886 174.540 176.300 0.211 0.000 1.048 127 D CA -1.415 52.613 54.000 0.047 0.000 0.959 127 D CB 4.667 45.492 40.800 0.042 0.000 1.408 127 D HN -0.146 8.411 8.370 0.311 0.000 0.496 128 c N 0.730 119.412 118.600 0.137 0.000 2.298 128 c HA 0.771 5.702 4.570 0.208 -0.236 0.323 128 c C -0.413 173.742 174.090 0.108 0.000 1.284 128 c CA -1.384 55.042 56.329 0.162 0.000 1.577 128 c CB 0.691 43.295 42.510 0.157 0.000 2.249 128 c HN 0.305 8.573 8.230 0.064 0.000 0.497 129 V N 1.163 121.143 119.914 0.110 0.000 2.864 129 V HA 0.646 4.808 4.120 0.071 0.000 0.314 129 V C -2.950 173.200 176.094 0.094 0.000 1.073 129 V CA -4.575 57.776 62.300 0.084 0.000 0.956 129 V CB 1.333 33.198 31.823 0.070 0.000 1.023 129 V HN 0.441 8.709 8.190 0.129 0.000 0.435 130 P HA -0.003 4.484 4.420 0.111 0.000 0.267 130 P C -1.250 176.120 177.300 0.118 0.000 1.200 130 P CA 0.240 63.397 63.100 0.095 0.000 0.772 130 P CB 0.629 32.367 31.700 0.063 0.000 0.855 131 Y N 2.898 123.212 120.300 0.023 0.000 2.578 131 Y HA -0.211 4.352 4.550 0.021 0.000 0.297 131 Y C -0.979 174.931 175.900 0.017 0.000 1.176 131 Y CA 1.721 59.833 58.100 0.020 0.000 1.315 131 Y CB 0.617 39.087 38.460 0.017 0.000 1.031 131 Y HN 0.423 8.854 8.280 0.251 0.000 0.524 132 K N -3.170 117.228 120.400 -0.004 0.000 2.092 132 K HA 0.163 4.404 4.320 -0.133 0.000 0.252 132 K C -1.879 174.706 176.600 -0.026 0.000 0.988 132 K CA -1.970 54.290 56.287 -0.046 0.000 0.837 132 K CB 1.327 33.842 32.500 0.025 0.000 1.493 132 K HN -0.826 7.355 8.250 0.059 0.104 0.449 133 V N 0.968 120.872 119.914 -0.017 0.000 2.498 133 V HA 0.083 4.196 4.120 -0.013 0.000 0.279 133 V C 0.180 176.277 176.094 0.006 0.000 1.048 133 V CA 0.228 62.522 62.300 -0.009 0.000 0.967 133 V CB 0.445 32.261 31.823 -0.011 0.000 0.988 133 V HN -0.052 8.128 8.190 -0.016 0.000 0.473 134 E N 0.000 120.205 120.200 0.009 0.000 2.725 134 E HA 0.000 4.359 4.350 0.015 0.000 0.291 134 E CA 0.000 56.409 56.400 0.014 0.000 0.976 134 E CB 0.000 29.707 29.700 0.012 0.000 0.812 134 E HN 0.000 8.363 8.360 0.006 0.000 0.440