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 1ilp_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKELRcQcIK TYSKPFHPKF IKELRVIESG PHcANTEIIV KLSDGRELcL DATA SEQUENCE DPKENWVQRV VEKFLKRAEN S 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 2 A HA 0.000 4.327 4.320 0.012 0.000 0.000 2 A C 0.000 177.589 177.584 0.008 0.000 0.000 2 A CA 0.000 52.043 52.037 0.009 0.000 0.000 2 A CB 0.000 19.005 19.000 0.008 0.000 0.000 3 K N 0.667 121.072 120.400 0.010 0.000 2.642 3 K HA 0.174 4.498 4.320 0.006 0.000 0.214 3 K C -0.400 176.206 176.600 0.009 0.000 1.451 3 K CA 0.142 56.434 56.287 0.008 0.000 0.917 3 K CB 0.662 33.166 32.500 0.006 0.000 1.779 3 K HN 0.081 8.338 8.250 0.011 0.000 0.447 4 E N 0.375 120.582 120.200 0.012 0.000 2.278 4 E HA 0.196 4.553 4.350 0.013 0.000 0.272 4 E C -1.591 175.023 176.600 0.022 0.000 0.890 4 E CA -0.059 56.349 56.400 0.014 0.000 0.770 4 E CB 1.638 31.344 29.700 0.010 0.000 1.212 4 E HN -0.146 8.221 8.360 0.012 0.000 0.415 5 L N 2.471 123.712 121.223 0.031 0.000 2.410 5 L HA 0.180 4.549 4.340 0.050 0.000 0.270 5 L C -0.370 176.534 176.870 0.057 0.000 0.983 5 L CA -0.171 54.703 54.840 0.055 0.000 0.822 5 L CB 1.682 43.791 42.059 0.085 0.000 1.285 5 L HN 0.060 8.305 8.230 0.025 0.000 0.409 6 R N 1.548 122.088 120.500 0.067 0.000 2.536 6 R HA 0.257 4.609 4.340 0.019 0.000 0.279 6 R C -0.609 175.748 176.300 0.094 0.000 1.001 6 R CA -1.968 54.162 56.100 0.050 0.000 1.027 6 R CB 0.411 30.734 30.300 0.038 0.000 1.096 6 R HN 0.017 8.328 8.270 0.068 0.000 0.502 7 c N 0.681 119.285 118.600 0.008 0.000 2.727 7 c HA -0.100 4.364 4.570 -0.314 -0.083 0.401 7 c C 1.345 175.535 174.090 0.168 0.000 1.294 7 c CA 0.484 56.787 56.329 -0.043 0.000 2.134 7 c CB 0.606 43.052 42.510 -0.106 0.000 2.724 7 c HN 0.355 8.573 8.230 -0.019 0.000 0.677 8 Q N 0.617 120.589 119.800 0.286 0.000 2.050 8 Q HA -0.207 4.231 4.340 0.162 0.000 0.202 8 Q C 1.024 177.078 176.000 0.090 0.000 0.980 8 Q CA 2.509 58.429 55.803 0.195 0.000 0.840 8 Q CB 0.243 29.102 28.738 0.201 0.000 0.898 8 Q HN 0.274 8.783 8.270 0.301 -0.059 0.424 9 c N 0.217 118.857 118.600 0.066 0.000 2.459 9 c HA -0.067 4.527 4.570 0.040 0.000 0.358 9 c C 1.280 175.387 174.090 0.028 0.000 1.162 9 c CA 0.846 57.199 56.329 0.040 0.000 1.559 9 c CB -2.824 39.707 42.510 0.035 0.000 2.132 9 c HN -0.006 8.695 8.230 0.070 -0.429 0.536 10 I N 3.186 123.771 120.570 0.026 0.000 2.145 10 I HA -0.347 3.832 4.170 0.015 0.000 0.244 10 I C 0.043 176.164 176.117 0.006 0.000 1.075 10 I CA 2.302 63.611 61.300 0.014 0.000 1.332 10 I CB 0.047 38.052 38.000 0.009 0.000 1.033 10 I HN -0.268 7.960 8.210 0.030 0.000 0.410 11 K N -4.344 116.062 120.400 0.010 0.000 2.507 11 K HA 0.177 4.502 4.320 0.009 0.000 0.284 11 K C -1.665 174.960 176.600 0.041 0.000 1.038 11 K CA -1.520 54.773 56.287 0.010 0.000 0.903 11 K CB 2.424 34.912 32.500 -0.019 0.000 1.531 11 K HN -0.598 7.659 8.250 0.017 0.003 0.430 12 T N -3.415 111.177 114.554 0.064 0.000 2.910 12 T HA 0.337 4.934 4.350 0.162 -0.150 0.287 12 T C -1.208 173.622 174.700 0.218 0.000 1.050 12 T CA -1.481 60.704 62.100 0.142 0.000 1.011 12 T CB 2.306 71.247 68.868 0.121 0.000 1.195 12 T HN -0.159 8.106 8.240 0.042 0.000 0.540 13 Y N 3.175 123.602 120.300 0.212 0.000 2.331 13 Y HA 0.177 4.821 4.550 0.156 0.000 0.326 13 Y C 0.047 176.095 175.900 0.247 0.000 1.020 13 Y CA -1.571 56.674 58.100 0.242 0.000 1.136 13 Y CB 2.277 40.948 38.460 0.352 0.000 1.157 13 Y HN -0.372 8.183 8.280 0.458 0.000 0.444 14 S N 5.627 121.597 115.700 0.450 0.000 2.515 14 S HA -0.158 4.707 4.470 0.462 -0.118 0.231 14 S C -0.222 174.310 174.600 -0.113 0.000 0.987 14 S CA 1.375 59.747 58.200 0.286 0.000 0.936 14 S CB 0.317 63.641 63.200 0.207 0.000 0.766 14 S HN 0.136 8.744 8.310 0.497 0.000 0.528 15 K N 2.732 122.822 120.400 -0.515 0.000 2.430 15 K HA -0.026 3.878 4.320 -0.692 0.000 0.280 15 K C -2.190 173.282 176.600 -1.880 0.000 1.063 15 K CA -1.480 54.187 56.287 -1.033 0.000 1.071 15 K CB -0.212 31.640 32.500 -1.081 0.000 0.899 15 K HN -0.443 7.582 8.250 -0.292 0.050 0.473 16 P HA -0.100 1.995 4.420 -3.875 0.000 0.257 16 P C -1.392 175.075 177.300 -1.390 0.000 1.227 16 P CA 0.361 62.184 63.100 -2.128 0.000 0.981 16 P CB -0.314 30.602 31.700 -1.307 0.000 1.044 17 F N 4.932 124.371 119.950 -0.852 0.000 2.239 17 F HA 0.033 4.304 4.527 -0.427 0.000 0.288 17 F C 0.354 175.724 175.800 -0.717 0.000 1.225 17 F CA -0.327 57.384 58.000 -0.482 0.000 1.162 17 F CB 0.988 39.932 39.000 -0.094 0.000 1.484 17 F HN -0.348 7.031 8.300 -1.536 0.000 0.512 18 H N -3.062 116.277 119.070 0.449 0.000 2.851 18 H HA 0.341 5.036 4.556 0.232 0.000 0.372 18 H C -1.078 174.411 175.328 0.267 0.000 1.158 18 H CA -2.214 54.015 56.048 0.303 0.000 1.159 18 H CB 2.221 32.130 29.762 0.245 0.000 1.757 18 H HN -0.187 8.424 8.280 0.552 0.000 0.546 19 P HA -0.147 4.396 4.420 0.205 0.000 0.223 19 P C 0.896 178.271 177.300 0.124 0.000 1.151 19 P CA 1.418 64.639 63.100 0.203 0.000 0.787 19 P CB 0.295 32.118 31.700 0.205 0.000 0.788 20 K N -1.708 118.687 120.400 -0.009 0.000 2.160 20 K HA -0.236 4.024 4.320 -0.099 0.000 0.206 20 K C 0.830 177.283 176.600 -0.245 0.000 1.047 20 K CA 2.568 58.726 56.287 -0.215 0.000 0.930 20 K CB -1.584 30.651 32.500 -0.443 0.000 0.720 20 K HN 0.231 8.462 8.250 0.031 0.037 0.450 21 F N -4.205 115.793 119.950 0.080 0.000 2.743 21 F HA 0.068 4.610 4.527 0.026 0.000 0.297 21 F C -0.812 174.986 175.800 -0.004 0.000 1.131 21 F CA 0.232 58.251 58.000 0.031 0.000 1.426 21 F CB 0.452 39.462 39.000 0.017 0.000 1.116 21 F HN -0.858 7.436 8.300 0.032 0.024 0.583 22 I N -1.594 119.059 120.570 0.138 0.000 2.331 22 I HA 0.228 4.535 4.170 -0.039 -0.160 0.292 22 I C -0.062 176.059 176.117 0.006 0.000 0.998 22 I CA -2.172 59.118 61.300 -0.016 0.000 1.267 22 I CB -0.448 37.462 38.000 -0.150 0.000 1.386 22 I HN -0.527 7.588 8.210 0.146 0.183 0.476 23 K N 4.636 125.019 120.400 -0.029 0.000 2.474 23 K HA 0.196 4.655 4.320 0.231 0.000 0.202 23 K C -0.472 176.171 176.600 0.072 0.000 1.248 23 K CA -0.403 55.942 56.287 0.096 0.000 0.946 23 K CB 2.532 35.077 32.500 0.076 0.000 1.102 23 K HN -0.011 8.195 8.250 -0.073 0.000 0.541 24 E N -0.257 119.875 120.200 -0.113 0.000 2.275 24 E HA 0.137 4.523 4.350 0.060 0.000 0.270 24 E C -2.491 173.954 176.600 -0.258 0.000 0.882 24 E CA -0.715 55.634 56.400 -0.086 0.000 0.758 24 E CB 2.256 31.945 29.700 -0.018 0.000 1.195 24 E HN -0.581 7.684 8.360 -0.158 0.000 0.419 25 L N 4.665 125.765 121.223 -0.205 0.000 2.331 25 L HA 0.272 4.455 4.340 -0.262 0.000 0.275 25 L C -0.671 176.175 176.870 -0.040 0.000 1.022 25 L CA -0.487 54.239 54.840 -0.191 0.000 0.812 25 L CB 2.658 44.639 42.059 -0.130 0.000 1.257 25 L HN 0.416 8.640 8.230 -0.011 0.000 0.435 26 R N 4.091 124.569 120.500 -0.037 0.000 2.515 26 R HA 0.311 4.657 4.340 0.011 0.000 0.291 26 R C -2.479 173.824 176.300 0.004 0.000 1.046 26 R CA -0.677 55.420 56.100 -0.005 0.000 0.914 26 R CB 3.216 33.509 30.300 -0.011 0.000 1.191 26 R HN 0.568 8.802 8.270 -0.061 0.000 0.435 27 V N 4.398 124.322 119.914 0.018 0.000 2.444 27 V HA 0.428 4.691 4.120 0.016 -0.134 0.294 27 V C -0.744 175.367 176.094 0.027 0.000 1.022 27 V CA -0.577 61.736 62.300 0.021 0.000 0.850 27 V CB 1.687 33.524 31.823 0.024 0.000 0.992 27 V HN 0.312 8.516 8.190 0.023 0.000 0.426 28 I N 8.972 129.563 120.570 0.035 0.000 2.382 28 I HA 0.259 4.457 4.170 0.046 0.000 0.286 28 I C -1.399 174.751 176.117 0.056 0.000 1.002 28 I CA -1.115 60.218 61.300 0.054 0.000 1.135 28 I CB 2.294 40.344 38.000 0.084 0.000 1.288 28 I HN 0.552 8.782 8.210 0.032 0.000 0.448 29 E N 7.363 127.592 120.200 0.049 0.000 2.369 29 E HA 0.074 4.437 4.350 0.021 0.000 0.255 29 E C -0.463 176.165 176.600 0.047 0.000 1.172 29 E CA -1.242 55.179 56.400 0.035 0.000 0.932 29 E CB 1.651 31.367 29.700 0.027 0.000 1.040 29 E HN 0.308 8.696 8.360 0.047 0.000 0.454 30 S N 1.179 116.887 115.700 0.014 0.000 2.784 30 S HA -0.360 4.176 4.470 -0.056 -0.100 0.322 30 S C -0.071 174.555 174.600 0.043 0.000 1.234 30 S CA 1.044 59.239 58.200 -0.008 0.000 1.064 30 S CB 0.120 63.309 63.200 -0.018 0.000 0.787 30 S HN 0.144 8.456 8.310 0.004 0.000 0.506 31 G N 3.725 112.572 108.800 0.079 0.000 3.108 31 G HA2 0.309 4.345 3.960 0.127 0.000 0.268 31 G HA3 0.309 4.499 3.960 0.384 0.000 0.268 31 G C -1.875 173.138 174.900 0.188 0.000 1.361 31 G CA -1.771 43.455 45.100 0.209 0.000 1.047 31 G HN -0.036 8.141 8.290 -0.050 0.084 0.540 32 P HA -0.015 4.450 4.420 0.074 0.000 0.236 32 P C -0.911 176.489 177.300 0.167 0.000 1.172 32 P CA 1.300 64.475 63.100 0.124 0.000 0.759 32 P CB 0.046 31.793 31.700 0.078 0.000 0.843 33 H N -8.795 110.274 119.070 -0.001 0.000 3.205 33 H HA 0.173 4.728 4.556 -0.002 0.000 0.252 33 H C -1.873 173.454 175.328 -0.002 0.000 1.015 33 H CA -1.477 54.570 56.048 -0.001 0.000 1.192 33 H CB 0.402 30.163 29.762 -0.001 0.000 1.474 33 H HN -0.093 8.446 8.280 0.639 0.125 0.484 34 c N 0.851 119.047 118.600 -0.673 0.000 2.535 34 c HA 0.202 4.565 4.570 -0.345 0.000 0.319 34 c C -1.653 172.305 174.090 -0.220 0.000 1.171 34 c CA -0.524 55.494 56.329 -0.518 0.000 1.394 34 c CB 1.698 43.756 42.510 -0.754 0.000 1.990 34 c HN -0.606 7.247 8.230 -0.409 0.132 0.466 35 A N 5.940 128.680 122.820 -0.133 0.000 2.462 35 A HA 0.190 4.477 4.320 -0.055 0.000 0.261 35 A C -1.505 176.043 177.584 -0.059 0.000 1.323 35 A CA 0.271 52.266 52.037 -0.070 0.000 0.913 35 A CB -0.101 18.870 19.000 -0.048 0.000 1.028 35 A HN 0.770 8.840 8.150 -0.133 0.000 0.511 36 N N -2.032 116.624 118.700 -0.075 0.000 3.630 36 N HA 0.292 5.010 4.740 -0.037 0.000 0.345 36 N C -2.439 173.046 175.510 -0.042 0.000 1.621 36 N CA -0.900 52.120 53.050 -0.050 0.000 0.678 36 N CB 1.665 40.122 38.487 -0.050 0.000 2.628 36 N HN -0.400 7.813 8.380 -0.112 0.100 0.616 37 T N 1.862 116.397 114.554 -0.032 0.000 2.893 37 T HA 0.298 4.770 4.350 -0.010 -0.127 0.293 37 T C -1.235 173.456 174.700 -0.016 0.000 1.027 37 T CA -0.681 61.408 62.100 -0.017 0.000 0.988 37 T CB 1.737 70.597 68.868 -0.013 0.000 1.043 37 T HN -0.008 8.212 8.240 -0.033 0.000 0.461 38 E N 6.088 126.287 120.200 -0.002 0.000 2.275 38 E HA 0.411 4.757 4.350 -0.006 0.000 0.270 38 E C -2.011 174.595 176.600 0.009 0.000 0.882 38 E CA -1.220 55.182 56.400 0.003 0.000 0.758 38 E CB 3.803 33.512 29.700 0.015 0.000 1.195 38 E HN 0.285 8.651 8.360 0.009 0.000 0.419 39 I N 4.103 124.672 120.570 -0.000 0.000 2.365 39 I HA 0.209 4.379 4.170 0.001 0.000 0.291 39 I C -0.928 175.192 176.117 0.005 0.000 1.004 39 I CA 0.297 61.596 61.300 -0.002 0.000 1.311 39 I CB 0.866 38.855 38.000 -0.018 0.000 1.401 39 I HN 0.321 8.526 8.210 -0.007 0.000 0.491 40 I N 5.830 126.398 120.570 -0.003 0.000 2.785 40 I HA 0.773 5.074 4.170 -0.000 -0.132 0.302 40 I C -1.865 174.226 176.117 -0.043 0.000 1.069 40 I CA -1.844 59.451 61.300 -0.010 0.000 1.045 40 I CB 4.184 42.183 38.000 -0.001 0.000 1.236 40 I HN 0.889 9.095 8.210 -0.007 0.000 0.429 41 V N 1.896 121.773 119.914 -0.062 0.000 2.924 41 V HA 0.408 4.567 4.120 -0.132 -0.118 0.300 41 V C -2.725 173.305 176.094 -0.106 0.000 1.227 41 V CA -2.395 59.838 62.300 -0.111 0.000 0.954 41 V CB 4.974 36.720 31.823 -0.128 0.000 1.055 41 V HN 0.906 9.066 8.190 -0.050 0.000 0.429 42 K N 7.758 128.092 120.400 -0.110 0.000 2.312 42 K HA 0.095 4.541 4.320 -0.069 -0.168 0.287 42 K C -1.495 175.053 176.600 -0.086 0.000 1.062 42 K CA -1.050 55.188 56.287 -0.082 0.000 0.934 42 K CB 0.196 32.661 32.500 -0.058 0.000 1.027 42 K HN 0.206 8.376 8.250 -0.134 0.000 0.478 43 L N 6.510 127.681 121.223 -0.086 0.000 2.292 43 L HA 0.371 4.666 4.340 -0.074 0.000 0.284 43 L C 0.703 177.556 176.870 -0.028 0.000 1.065 43 L CA -1.619 53.169 54.840 -0.086 0.000 0.806 43 L CB 2.011 43.974 42.059 -0.159 0.000 1.175 43 L HN 0.325 8.401 8.230 -0.084 0.104 0.431 44 S N 7.342 123.064 115.700 0.036 0.000 2.419 44 S HA -0.412 4.087 4.470 0.048 0.000 0.235 44 S C 0.903 175.527 174.600 0.040 0.000 1.019 44 S CA 2.875 61.116 58.200 0.068 0.000 0.982 44 S CB -0.084 63.209 63.200 0.155 0.000 0.789 44 S HN 0.289 8.649 8.310 0.083 0.000 0.490 45 D N 0.881 121.283 120.400 0.003 0.000 2.170 45 D HA -0.209 4.429 4.640 -0.003 0.000 0.193 45 D C 0.505 176.797 176.300 -0.013 0.000 1.004 45 D CA 1.171 55.158 54.000 -0.021 0.000 0.860 45 D CB 0.332 41.088 40.800 -0.073 0.000 0.931 45 D HN -0.322 8.010 8.370 -0.022 0.025 0.448 46 G N -2.689 106.099 108.800 -0.019 0.000 2.511 46 G HA2 -0.251 3.704 3.960 -0.008 0.000 0.205 46 G HA3 -0.251 3.704 3.960 -0.008 0.000 0.205 46 G C -1.456 173.431 174.900 -0.022 0.000 1.098 46 G CA -0.456 44.636 45.100 -0.013 0.000 0.812 46 G HN -0.367 7.798 8.290 -0.030 0.106 0.497 47 R N -4.157 116.323 120.500 -0.033 0.000 2.907 47 R HA 0.307 4.631 4.340 -0.026 0.000 0.266 47 R C -3.023 173.249 176.300 -0.047 0.000 1.031 47 R CA -1.574 54.505 56.100 -0.035 0.000 0.904 47 R CB 1.975 32.253 30.300 -0.037 0.000 1.358 47 R HN -0.233 8.013 8.270 -0.040 0.000 0.438 48 E N -0.316 119.858 120.200 -0.043 0.000 2.232 48 E HA 0.706 5.148 4.350 -0.060 -0.128 0.264 48 E C -1.377 175.188 176.600 -0.057 0.000 0.973 48 E CA -1.176 55.195 56.400 -0.049 0.000 0.849 48 E CB 2.277 31.960 29.700 -0.029 0.000 1.198 48 E HN -0.034 8.306 8.360 -0.033 0.000 0.407 49 L N 2.058 123.242 121.223 -0.066 0.000 2.506 49 L HA 0.346 4.671 4.340 -0.025 0.000 0.257 49 L C -2.840 174.021 176.870 -0.016 0.000 0.964 49 L CA -0.431 54.369 54.840 -0.067 0.000 0.836 49 L CB 3.668 45.600 42.059 -0.211 0.000 1.384 49 L HN 0.150 8.341 8.230 -0.065 0.000 0.410 50 c N 3.783 122.415 118.600 0.054 0.000 2.345 50 c HA 0.479 5.198 4.570 0.045 -0.122 0.323 50 c C -1.380 172.800 174.090 0.150 0.000 1.276 50 c CA -1.222 55.154 56.329 0.078 0.000 1.543 50 c CB 0.079 42.632 42.510 0.071 0.000 2.211 50 c HN 0.250 8.535 8.230 0.092 0.000 0.493 51 L N 3.059 124.349 121.223 0.112 0.000 2.334 51 L HA 0.423 4.918 4.340 0.258 0.000 0.270 51 L C -1.248 175.637 176.870 0.024 0.000 1.018 51 L CA -1.194 53.721 54.840 0.125 0.000 0.811 51 L CB 2.334 44.435 42.059 0.069 0.000 1.271 51 L HN 0.144 8.411 8.230 0.062 0.000 0.443 52 D N 0.181 120.561 120.400 -0.034 0.000 2.427 52 D HA 0.357 4.976 4.640 -0.035 0.000 0.226 52 D C -0.782 175.413 176.300 -0.173 0.000 1.076 52 D CA -3.820 50.139 54.000 -0.069 0.000 0.849 52 D CB 1.771 42.556 40.800 -0.025 0.000 1.052 52 D HN 0.255 8.598 8.370 -0.044 0.000 0.515 53 P HA -0.136 4.168 4.420 -0.194 0.000 0.234 53 P C -0.516 176.695 177.300 -0.149 0.000 1.162 53 P CA 0.709 63.720 63.100 -0.148 0.000 0.759 53 P CB 0.067 31.715 31.700 -0.087 0.000 0.813 54 K N -3.532 116.789 120.400 -0.132 0.000 2.432 54 K HA -0.119 4.152 4.320 -0.081 0.000 0.196 54 K C 0.128 176.646 176.600 -0.137 0.000 1.038 54 K CA 0.512 56.738 56.287 -0.101 0.000 0.986 54 K CB 0.376 32.841 32.500 -0.058 0.000 0.782 54 K HN -0.572 7.717 8.250 -0.120 -0.111 0.485 55 E N -0.595 119.447 120.200 -0.263 0.000 2.191 55 E HA 0.115 4.364 4.350 -0.169 0.000 0.278 55 E C -0.102 176.242 176.600 -0.428 0.000 0.972 55 E CA -0.646 55.532 56.400 -0.369 0.000 0.804 55 E CB 1.152 30.438 29.700 -0.691 0.000 1.110 55 E HN -0.226 7.781 8.360 -0.315 0.164 0.394 56 N N 3.538 122.109 118.700 -0.215 0.000 2.142 56 N HA -0.224 4.446 4.740 -0.117 0.000 0.186 56 N C 1.384 176.831 175.510 -0.105 0.000 1.023 56 N CA 3.160 56.142 53.050 -0.113 0.000 0.852 56 N CB 0.118 38.607 38.487 0.003 0.000 0.998 56 N HN 0.562 8.883 8.380 -0.099 0.000 0.424 57 W N -4.586 116.700 121.300 -0.024 0.000 2.421 57 W HA -0.133 4.515 4.660 -0.019 0.000 0.270 57 W C 0.773 177.280 176.519 -0.021 0.000 1.233 57 W CA 0.905 58.230 57.345 -0.033 0.000 1.226 57 W CB -1.105 28.310 29.460 -0.075 0.000 1.121 57 W HN -0.153 8.044 8.180 0.029 0.000 0.579 58 V N 1.871 121.274 119.914 -0.852 0.000 2.488 58 V HA -0.422 3.377 4.120 -0.536 0.000 0.246 58 V C 2.114 178.065 176.094 -0.238 0.000 1.046 58 V CA 3.488 65.357 62.300 -0.718 0.000 1.053 58 V CB -0.182 31.070 31.823 -0.951 0.000 0.679 58 V HN -0.728 6.582 8.190 -1.208 0.155 0.458 59 Q N -1.506 118.171 119.800 -0.205 0.000 2.364 59 Q HA -0.277 4.020 4.340 -0.070 0.000 0.207 59 Q C 2.537 178.532 176.000 -0.008 0.000 0.970 59 Q CA 2.932 58.686 55.803 -0.082 0.000 0.888 59 Q CB -0.282 28.410 28.738 -0.076 0.000 0.951 59 Q HN -0.440 7.576 8.270 -0.284 0.084 0.469 60 R N -0.515 119.998 120.500 0.022 0.000 2.055 60 R HA -0.188 4.189 4.340 0.061 0.000 0.221 60 R C 2.022 178.391 176.300 0.115 0.000 1.154 60 R CA 3.439 59.585 56.100 0.077 0.000 0.975 60 R CB 0.385 30.749 30.300 0.106 0.000 0.869 60 R HN -0.561 7.545 8.270 -0.001 0.164 0.437 61 V N -1.332 118.680 119.914 0.162 0.000 2.469 61 V HA -0.352 3.879 4.120 0.184 0.000 0.251 61 V C 1.767 177.968 176.094 0.178 0.000 1.064 61 V CA 3.749 66.165 62.300 0.193 0.000 1.066 61 V CB -0.692 31.289 31.823 0.264 0.000 0.667 61 V HN -0.131 8.175 8.190 0.193 0.000 0.461 62 V N 0.043 120.037 119.914 0.133 0.000 2.379 62 V HA -0.423 3.794 4.120 0.163 0.000 0.245 62 V C 1.475 177.668 176.094 0.165 0.000 1.044 62 V CA 4.279 66.660 62.300 0.136 0.000 1.036 62 V CB -0.524 31.336 31.823 0.062 0.000 0.664 62 V HN -0.377 7.854 8.190 0.098 0.017 0.453 63 E N 0.322 120.587 120.200 0.108 0.000 2.077 63 E HA -0.414 3.984 4.350 0.080 0.000 0.193 63 E C 2.217 178.874 176.600 0.095 0.000 0.989 63 E CA 3.424 59.876 56.400 0.086 0.000 0.800 63 E CB -0.359 29.375 29.700 0.056 0.000 0.746 63 E HN -0.636 7.594 8.360 0.085 0.180 0.452 64 K N -1.286 119.184 120.400 0.115 0.000 2.057 64 K HA -0.326 4.032 4.320 0.063 0.000 0.207 64 K C 2.159 178.829 176.600 0.116 0.000 1.049 64 K CA 3.108 59.456 56.287 0.102 0.000 0.931 64 K CB -0.157 32.414 32.500 0.118 0.000 0.714 64 K HN -0.069 8.250 8.250 0.124 0.005 0.440 65 F N 1.131 121.107 119.950 0.043 0.000 2.126 65 F HA -0.397 4.152 4.527 0.037 0.000 0.299 65 F C 1.359 177.175 175.800 0.027 0.000 1.096 65 F CA 3.566 61.589 58.000 0.038 0.000 1.255 65 F CB -0.148 38.879 39.000 0.045 0.000 0.997 65 F HN -0.698 7.710 8.300 0.309 0.077 0.479 66 L N -1.409 119.800 121.223 -0.023 0.000 2.056 66 L HA -0.519 3.667 4.340 -0.256 0.000 0.207 66 L C 2.033 178.814 176.870 -0.148 0.000 1.078 66 L CA 3.390 58.155 54.840 -0.126 0.000 0.749 66 L CB -0.250 41.820 42.059 0.019 0.000 0.901 66 L HN -0.384 7.948 8.230 0.174 0.002 0.433 67 K N -1.603 118.752 120.400 -0.075 0.000 2.211 67 K HA -0.335 3.951 4.320 -0.057 0.000 0.203 67 K C 2.608 179.152 176.600 -0.093 0.000 1.050 67 K CA 3.184 59.434 56.287 -0.062 0.000 0.945 67 K CB -0.121 32.367 32.500 -0.020 0.000 0.732 67 K HN -0.202 7.968 8.250 -0.025 0.065 0.451 68 R N -0.643 119.775 120.500 -0.136 0.000 2.080 68 R HA -0.155 4.133 4.340 -0.086 0.000 0.222 68 R C 1.955 178.127 176.300 -0.214 0.000 1.107 68 R CA 2.959 58.975 56.100 -0.140 0.000 0.980 68 R CB 0.040 30.278 30.300 -0.104 0.000 0.879 68 R HN 0.181 8.136 8.270 -0.145 0.228 0.439 69 A N -1.472 121.110 122.820 -0.397 0.000 2.067 69 A HA -0.114 4.032 4.320 -0.289 0.000 0.219 69 A C 1.352 178.810 177.584 -0.210 0.000 1.158 69 A CA 2.316 54.124 52.037 -0.381 0.000 0.661 69 A CB -0.711 17.886 19.000 -0.672 0.000 0.801 69 A HN 0.231 7.943 8.150 -0.545 0.110 0.452 70 E N -1.105 118.988 120.200 -0.177 0.000 2.086 70 E HA -0.241 4.055 4.350 -0.092 0.000 0.190 70 E C 1.724 178.279 176.600 -0.075 0.000 0.975 70 E CA 1.170 57.508 56.400 -0.103 0.000 0.813 70 E CB 0.412 30.063 29.700 -0.082 0.000 0.768 70 E HN -0.293 7.909 8.360 -0.204 0.035 0.457 71 N N -1.350 117.305 118.700 -0.075 0.000 2.309 71 N HA -0.137 4.578 4.740 -0.041 0.000 0.182 71 N C 0.763 176.244 175.510 -0.049 0.000 1.018 71 N CA 1.009 54.028 53.050 -0.052 0.000 0.876 71 N CB 0.644 39.104 38.487 -0.045 0.000 0.972 71 N HN -0.575 7.750 8.380 -0.092 0.000 0.434 72 S N 0.000 115.662 115.700 -0.063 0.000 0.000 72 S HA 0.000 4.446 4.470 -0.040 0.000 0.000 72 S CA 0.000 58.170 58.200 -0.050 0.000 0.000 72 S CB 0.000 63.163 63.200 -0.062 0.000 0.000 72 S HN 0.000 8.232 8.310 -0.086 0.027 0.000