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 2js4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MESRLLDILV CPVCKGRLEF QRAQAELVCN ADRLAFPVRD GVPIMLEAEA DATA SEQUENCE RSLDAEAPAQ PSLEHHHHHH 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 M HA 0.000 4.479 4.480 -0.001 0.000 0.000 1 M C 0.000 176.299 176.300 -0.002 0.000 0.000 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.000 1 M CB 0.000 32.599 32.600 -0.001 0.000 0.000 2 E N 1.927 122.126 120.200 -0.001 0.000 2.151 2 E HA 0.428 4.777 4.350 -0.002 0.000 0.275 2 E C -1.104 175.495 176.600 -0.002 0.000 0.936 2 E CA -0.328 56.071 56.400 -0.002 0.000 0.777 2 E CB 1.032 30.731 29.700 -0.002 0.000 1.108 2 E HN 0.129 8.489 8.360 -0.001 0.000 0.401 3 S N 1.488 117.186 115.700 -0.002 0.000 2.541 3 S HA 0.200 4.669 4.470 -0.002 0.000 0.283 3 S C 0.005 174.604 174.600 -0.003 0.000 1.196 3 S CA -0.317 57.882 58.200 -0.002 0.000 1.062 3 S CB 0.795 63.993 63.200 -0.003 0.000 1.009 3 S HN 0.250 8.558 8.310 -0.003 0.000 0.502 4 R N 5.214 125.712 120.500 -0.002 0.000 1.776 4 R HA 0.136 4.474 4.340 -0.003 0.000 0.146 4 R C -0.916 175.382 176.300 -0.003 0.000 2.057 4 R CA -0.272 55.826 56.100 -0.003 0.000 1.641 4 R CB -0.194 30.105 30.300 -0.001 0.000 1.256 4 R HN 0.347 8.616 8.270 -0.001 0.000 0.478 5 L N -1.057 120.165 121.223 -0.001 0.000 0.588 5 L HA -0.118 4.223 4.340 0.001 0.000 0.356 5 L C -0.452 176.416 176.870 -0.003 0.000 1.005 5 L CA 0.414 55.253 54.840 -0.001 0.000 1.223 5 L CB 0.117 42.175 42.059 -0.001 0.000 0.021 5 L HN -0.276 7.954 8.230 -0.000 0.000 0.093 6 L N -1.080 120.142 121.223 -0.001 0.000 3.014 6 L HA 0.129 4.464 4.340 -0.009 0.000 0.263 6 L C -0.831 176.036 176.870 -0.004 0.000 1.207 6 L CA -0.368 54.470 54.840 -0.004 0.000 1.017 6 L CB -0.007 42.052 42.059 0.000 0.000 1.360 6 L HN -0.033 8.199 8.230 0.002 0.000 0.560 7 D N -0.964 119.435 120.400 -0.002 0.000 2.456 7 D HA 0.047 4.690 4.640 0.005 0.000 0.219 7 D C 0.011 176.309 176.300 -0.005 0.000 1.126 7 D CA 0.425 54.426 54.000 0.002 0.000 0.890 7 D CB -0.884 39.920 40.800 0.006 0.000 1.025 7 D HN -0.487 7.798 8.370 -0.002 0.084 0.511 8 I N 0.498 121.063 120.570 -0.010 0.000 3.039 8 I HA 0.101 4.261 4.170 -0.017 0.000 0.270 8 I C -0.880 175.229 176.117 -0.013 0.000 1.150 8 I CA 0.466 61.755 61.300 -0.018 0.000 1.448 8 I CB 0.700 38.680 38.000 -0.033 0.000 1.197 8 I HN -0.110 8.095 8.210 -0.009 0.000 0.450 9 L N 2.228 123.449 121.223 -0.004 0.000 2.372 9 L HA 0.434 4.770 4.340 -0.006 0.000 0.274 9 L C -1.908 174.981 176.870 0.032 0.000 0.988 9 L CA -0.780 54.063 54.840 0.005 0.000 0.833 9 L CB 1.081 43.141 42.059 0.002 0.000 1.236 9 L HN -0.326 7.904 8.230 -0.000 0.000 0.410 10 V N -0.178 119.755 119.914 0.031 0.000 2.881 10 V HA 0.376 4.617 4.120 0.065 -0.082 0.316 10 V C -0.667 175.472 176.094 0.075 0.000 1.070 10 V CA -2.881 59.451 62.300 0.052 0.000 0.976 10 V CB 1.854 33.698 31.823 0.036 0.000 1.038 10 V HN 0.097 8.296 8.190 0.015 0.000 0.446 11 C N 3.996 123.364 119.300 0.113 0.000 2.590 11 C HA -0.054 4.568 4.460 0.269 0.000 0.411 11 C C -0.071 174.981 174.990 0.103 0.000 1.420 11 C CA -1.353 57.766 59.018 0.169 0.000 1.643 11 C CB 1.622 29.456 27.740 0.157 0.000 2.528 11 C HN 0.553 8.727 8.230 0.101 0.117 0.606 12 P HA -0.049 4.383 4.420 0.020 0.000 0.230 12 P C -1.501 175.831 177.300 0.053 0.000 1.158 12 P CA 1.208 64.332 63.100 0.039 0.000 0.769 12 P CB -0.015 31.683 31.700 -0.003 0.000 0.807 13 V N -3.690 116.273 119.914 0.082 0.000 2.743 13 V HA -0.060 4.089 4.120 0.049 0.000 0.237 13 V C 1.005 177.129 176.094 0.050 0.000 1.113 13 V CA 1.286 63.624 62.300 0.064 0.000 1.141 13 V CB 0.641 32.511 31.823 0.078 0.000 0.873 13 V HN -0.670 7.524 8.190 0.119 0.068 0.486 14 C N -1.179 118.155 119.300 0.056 0.000 2.673 14 C HA -0.073 4.406 4.460 0.031 0.000 0.264 14 C C 0.081 175.093 174.990 0.037 0.000 1.304 14 C CA 0.371 59.413 59.018 0.040 0.000 1.727 14 C CB 1.348 29.109 27.740 0.035 0.000 1.932 14 C HN -0.365 7.911 8.230 0.077 0.000 0.563 15 K N -2.058 118.369 120.400 0.045 0.000 3.193 15 K HA -0.307 4.192 4.320 0.041 -0.154 0.294 15 K C -0.648 175.975 176.600 0.037 0.000 1.185 15 K CA 0.925 57.235 56.287 0.038 0.000 0.866 15 K CB -2.794 29.722 32.500 0.026 0.000 1.227 15 K HN -0.294 7.854 8.250 0.056 0.137 0.467 16 G N -2.177 106.649 108.800 0.044 0.000 2.420 16 G HA2 0.062 4.040 3.960 0.031 0.000 0.284 16 G HA3 0.062 4.043 3.960 0.035 0.000 0.284 16 G C -1.432 173.499 174.900 0.051 0.000 1.177 16 G CA -1.346 43.777 45.100 0.039 0.000 0.841 16 G HN -0.269 7.982 8.290 0.050 0.069 0.527 17 R N 3.625 124.151 120.500 0.043 0.000 2.537 17 R HA -0.162 4.210 4.340 0.053 0.000 0.280 17 R C 0.025 176.365 176.300 0.066 0.000 1.058 17 R CA 0.485 56.615 56.100 0.051 0.000 1.057 17 R CB 0.710 31.034 30.300 0.040 0.000 0.973 17 R HN 0.284 8.575 8.270 0.035 0.000 0.438 18 L N 4.938 126.214 121.223 0.088 0.000 2.417 18 L HA 0.060 4.594 4.340 0.105 -0.131 0.268 18 L C 0.024 176.960 176.870 0.111 0.000 1.158 18 L CA 0.016 54.925 54.840 0.116 0.000 0.819 18 L CB 0.457 42.616 42.059 0.167 0.000 1.112 18 L HN -0.326 7.954 8.230 0.084 0.000 0.458 19 E N 2.404 122.667 120.200 0.105 0.000 2.102 19 E HA 0.155 4.572 4.350 0.111 0.000 0.263 19 E C -1.774 174.909 176.600 0.137 0.000 0.894 19 E CA -2.045 54.415 56.400 0.100 0.000 0.746 19 E CB 1.742 31.469 29.700 0.045 0.000 1.129 19 E HN 0.220 8.580 8.360 0.092 0.055 0.416 20 F N 9.056 129.019 119.950 0.022 0.000 2.434 20 F HA 0.355 5.053 4.527 0.031 -0.153 0.358 20 F C -0.723 175.086 175.800 0.015 0.000 1.136 20 F CA -0.466 57.548 58.000 0.024 0.000 1.157 20 F CB 0.367 39.382 39.000 0.024 0.000 1.167 20 F HN 0.613 9.079 8.300 0.278 0.000 0.539 21 Q N 7.698 127.202 119.800 -0.494 0.000 2.240 21 Q HA 0.275 4.373 4.340 -0.403 0.000 0.260 21 Q C -0.733 174.836 176.000 -0.718 0.000 1.018 21 Q CA -1.480 54.033 55.803 -0.484 0.000 0.898 21 Q CB 3.196 31.798 28.738 -0.227 0.000 1.301 21 Q HN 0.729 8.812 8.270 -0.312 0.000 0.469 22 R N -0.184 120.049 120.500 -0.444 0.000 2.662 22 R HA 0.115 4.212 4.340 -0.405 0.000 0.396 22 R C -0.460 175.738 176.300 -0.170 0.000 1.096 22 R CA -0.400 55.500 56.100 -0.334 0.000 1.081 22 R CB 0.053 30.210 30.300 -0.238 0.000 1.382 22 R HN 0.572 8.657 8.270 -0.309 0.000 0.580 23 A N 1.097 123.826 122.820 -0.152 0.000 1.831 23 A HA -0.014 4.261 4.320 -0.076 0.000 0.213 23 A C 0.774 178.318 177.584 -0.067 0.000 1.223 23 A CA 2.472 54.455 52.037 -0.090 0.000 0.604 23 A CB 0.131 19.084 19.000 -0.079 0.000 0.878 23 A HN -0.131 8.011 8.150 -0.188 -0.105 0.450 24 Q N -2.753 117.009 119.800 -0.064 0.000 2.172 24 Q HA 0.161 4.485 4.340 -0.027 0.000 0.217 24 Q C -1.384 174.600 176.000 -0.027 0.000 0.832 24 Q CA -1.299 54.482 55.803 -0.036 0.000 1.010 24 Q CB 1.048 29.772 28.738 -0.023 0.000 1.133 24 Q HN -0.458 8.276 8.270 -0.078 -0.511 0.489 25 A N -3.386 119.393 122.820 -0.068 0.000 2.301 25 A HA -0.321 4.068 4.320 -0.185 -0.179 0.283 25 A C -1.816 175.777 177.584 0.016 0.000 1.419 25 A CA 0.576 52.583 52.037 -0.050 0.000 0.730 25 A CB -1.730 17.300 19.000 0.050 0.000 1.161 25 A HN -0.058 7.932 8.150 -0.110 0.093 0.356 26 E N -0.258 119.914 120.200 -0.047 0.000 2.293 26 E HA 0.783 5.370 4.350 0.103 -0.175 0.270 26 E C -1.789 174.861 176.600 0.083 0.000 0.879 26 E CA -3.066 53.355 56.400 0.036 0.000 0.756 26 E CB 2.929 32.622 29.700 -0.013 0.000 1.208 26 E HN -0.597 7.657 8.360 -0.178 0.000 0.428 27 L N 3.262 124.594 121.223 0.181 0.000 2.288 27 L HA 0.181 4.803 4.340 0.231 -0.143 0.283 27 L C -0.480 176.441 176.870 0.085 0.000 1.072 27 L CA -0.851 54.117 54.840 0.214 0.000 0.862 27 L CB -0.552 41.699 42.059 0.320 0.000 1.245 27 L HN 0.938 9.172 8.230 0.208 0.121 0.432 28 V N 6.430 126.361 119.914 0.029 0.000 2.479 28 V HA -0.032 4.226 4.120 -0.099 -0.198 0.281 28 V C 0.247 176.322 176.094 -0.032 0.000 1.031 28 V CA 0.570 62.846 62.300 -0.041 0.000 1.038 28 V CB 0.130 31.932 31.823 -0.036 0.000 0.981 28 V HN 1.058 9.179 8.190 0.048 0.098 0.478 29 C N 9.838 129.075 119.300 -0.105 0.000 2.459 29 C HA -0.039 4.421 4.460 0.001 0.000 0.358 29 C C -0.010 174.955 174.990 -0.041 0.000 1.162 29 C CA -0.659 58.321 59.018 -0.063 0.000 1.559 29 C CB -2.121 25.542 27.740 -0.128 0.000 2.132 29 C HN 0.895 8.874 8.230 -0.197 0.133 0.536 30 N N 6.057 124.751 118.700 -0.010 0.000 3.115 30 N HA -0.165 4.564 4.740 -0.019 0.000 0.305 30 N C -1.250 174.256 175.510 -0.007 0.000 1.305 30 N CA 0.368 53.412 53.050 -0.009 0.000 1.154 30 N CB -1.831 36.658 38.487 0.004 0.000 1.454 30 N HN 0.412 8.797 8.380 0.009 0.000 0.551 31 A N -0.350 122.461 122.820 -0.015 0.000 1.784 31 A HA 0.204 4.519 4.320 -0.009 0.000 0.185 31 A C -0.249 177.324 177.584 -0.018 0.000 1.964 31 A CA 0.679 52.709 52.037 -0.010 0.000 1.540 31 A CB 0.832 19.832 19.000 0.000 0.000 1.588 31 A HN 0.017 8.038 8.150 -0.027 0.113 0.320 32 D N -0.314 120.068 120.400 -0.030 0.000 2.350 32 D HA 0.047 4.671 4.640 -0.026 0.000 0.213 32 D C 0.364 176.631 176.300 -0.056 0.000 1.031 32 D CA 0.762 54.739 54.000 -0.039 0.000 0.861 32 D CB 1.104 41.877 40.800 -0.046 0.000 0.926 32 D HN -0.437 7.914 8.370 -0.033 0.000 0.520 33 R N -4.971 115.492 120.500 -0.061 0.000 3.651 33 R HA -0.457 3.845 4.340 -0.062 0.000 0.292 33 R C -1.946 174.294 176.300 -0.100 0.000 1.161 33 R CA 0.845 56.905 56.100 -0.067 0.000 0.787 33 R CB -2.805 27.466 30.300 -0.048 0.000 1.249 33 R HN -0.366 7.813 8.270 -0.053 0.058 0.476 34 L N -3.146 117.986 121.223 -0.151 0.000 2.335 34 L HA 0.370 4.598 4.340 -0.186 0.000 0.268 34 L C -1.408 175.287 176.870 -0.292 0.000 1.016 34 L CA -1.445 53.251 54.840 -0.241 0.000 0.805 34 L CB 3.152 45.002 42.059 -0.350 0.000 1.311 34 L HN -0.849 7.275 8.230 -0.144 0.019 0.456 35 A N -2.191 120.415 122.820 -0.356 0.000 2.497 35 A HA 0.443 4.750 4.320 -0.262 -0.144 0.280 35 A C -1.899 175.542 177.584 -0.238 0.000 1.065 35 A CA -0.627 51.251 52.037 -0.265 0.000 0.781 35 A CB 2.488 21.416 19.000 -0.120 0.000 1.289 35 A HN 0.603 8.536 8.150 -0.361 0.000 0.415 36 F N 3.435 123.402 119.950 0.029 0.000 2.445 36 F HA 0.470 5.012 4.527 0.024 0.000 0.359 36 F C -1.484 174.342 175.800 0.042 0.000 1.101 36 F CA -2.526 55.494 58.000 0.033 0.000 1.177 36 F CB 0.905 39.926 39.000 0.036 0.000 1.110 36 F HN 0.376 8.473 8.300 -0.197 0.086 0.522 37 P HA 0.272 4.899 4.420 0.108 -0.142 0.281 37 P C -1.135 176.244 177.300 0.132 0.000 1.252 37 P CA -0.778 62.400 63.100 0.130 0.000 0.778 37 P CB 0.626 32.378 31.700 0.087 0.000 0.895 38 V N 4.099 124.092 119.914 0.131 0.000 2.339 38 V HA -0.019 4.275 4.120 0.103 -0.112 0.261 38 V C -0.350 175.795 176.094 0.085 0.000 1.058 38 V CA -0.806 61.566 62.300 0.121 0.000 0.897 38 V CB -1.225 30.706 31.823 0.180 0.000 1.052 38 V HN 1.085 9.243 8.190 0.132 0.112 0.480 39 R N 9.720 130.257 120.500 0.061 0.000 3.710 39 R HA -0.109 4.257 4.340 0.044 0.000 0.201 39 R C -0.558 175.765 176.300 0.038 0.000 1.641 39 R CA -0.766 55.361 56.100 0.044 0.000 1.390 39 R CB -1.266 29.054 30.300 0.034 0.000 1.341 39 R HN 0.813 9.033 8.270 0.058 0.085 0.728 40 D N 4.416 124.843 120.400 0.045 0.000 3.205 40 D HA -0.255 4.414 4.640 0.049 0.000 0.227 40 D C 0.175 176.494 176.300 0.031 0.000 1.171 40 D CA 0.992 55.016 54.000 0.039 0.000 0.929 40 D CB -0.581 40.236 40.800 0.028 0.000 0.900 40 D HN 0.049 8.404 8.370 0.055 0.047 0.404 41 G N 0.712 109.534 108.800 0.036 0.000 2.420 41 G HA2 -0.368 3.600 3.960 0.013 0.000 0.221 41 G HA3 -0.368 3.599 3.960 0.012 0.000 0.221 41 G C -0.773 174.135 174.900 0.013 0.000 1.117 41 G CA 0.053 45.164 45.100 0.018 0.000 0.657 41 G HN 0.511 8.833 8.290 0.053 0.000 0.512 42 V N 3.841 123.765 119.914 0.017 0.000 2.334 42 V HA 0.290 4.410 4.120 -0.000 0.000 0.267 42 V C -2.135 173.973 176.094 0.022 0.000 1.040 42 V CA -3.125 59.182 62.300 0.010 0.000 0.866 42 V CB 1.138 32.965 31.823 0.007 0.000 1.019 42 V HN -0.735 7.376 8.190 0.023 0.092 0.468 43 P HA 0.280 4.900 4.420 0.068 -0.159 0.287 43 P C -1.040 176.260 177.300 0.001 0.000 1.281 43 P CA -1.157 61.961 63.100 0.030 0.000 0.781 43 P CB 0.523 32.233 31.700 0.017 0.000 0.903 44 I N 5.924 126.517 120.570 0.039 0.000 2.278 44 I HA -0.030 4.131 4.170 -0.014 0.000 0.296 44 I C -0.815 175.282 176.117 -0.033 0.000 1.121 44 I CA -1.460 59.853 61.300 0.023 0.000 1.267 44 I CB -1.685 36.359 38.000 0.073 0.000 1.447 44 I HN 0.723 8.876 8.210 0.083 0.107 0.509 45 M N 3.279 122.736 119.600 -0.238 0.000 2.608 45 M HA -0.066 3.567 4.480 -1.412 0.000 0.224 45 M C -1.120 174.902 176.300 -0.464 0.000 1.204 45 M CA -1.054 53.822 55.300 -0.707 0.000 0.984 45 M CB -0.896 31.365 32.600 -0.564 0.000 1.691 45 M HN -0.267 7.920 8.290 -0.170 0.000 0.469 46 L N -0.235 120.943 121.223 -0.074 0.000 2.265 46 L HA 0.128 4.483 4.340 0.024 0.000 0.289 46 L C 1.067 178.087 176.870 0.250 0.000 1.033 46 L CA -1.202 53.677 54.840 0.065 0.000 0.814 46 L CB 0.370 42.453 42.059 0.039 0.000 1.203 46 L HN -0.580 7.522 8.230 -0.010 0.121 0.423 47 E N 7.361 127.743 120.200 0.303 0.000 2.077 47 E HA -0.361 4.223 4.350 0.390 0.000 0.193 47 E C 1.310 177.989 176.600 0.130 0.000 0.989 47 E CA 2.790 59.360 56.400 0.283 0.000 0.800 47 E CB -0.876 28.946 29.700 0.204 0.000 0.746 47 E HN 0.751 9.246 8.360 0.225 0.000 0.452 48 A N -0.177 122.701 122.820 0.096 0.000 2.015 48 A HA -0.103 4.244 4.320 0.044 0.000 0.219 48 A C 0.895 178.511 177.584 0.054 0.000 1.163 48 A CA 2.072 54.144 52.037 0.057 0.000 0.646 48 A CB -0.499 18.527 19.000 0.043 0.000 0.806 48 A HN -0.065 8.145 8.150 0.100 0.000 0.448 49 E N -3.103 117.141 120.200 0.073 0.000 2.501 49 E HA 0.093 4.469 4.350 0.044 0.000 0.201 49 E C -0.794 175.854 176.600 0.080 0.000 1.016 49 E CA -0.746 55.692 56.400 0.062 0.000 0.920 49 E CB 0.445 30.177 29.700 0.054 0.000 1.023 49 E HN -0.433 7.841 8.360 0.097 0.144 0.474 50 A N 0.222 123.103 122.820 0.102 0.000 2.517 50 A HA 0.466 4.854 4.320 0.112 0.000 0.280 50 A C -1.414 176.183 177.584 0.022 0.000 1.353 50 A CA -0.756 51.339 52.037 0.097 0.000 0.907 50 A CB 1.738 20.826 19.000 0.147 0.000 1.495 50 A HN -0.580 7.440 8.150 0.105 0.194 0.506 51 R N -3.771 116.718 120.500 -0.017 0.000 2.778 51 R HA 0.325 4.652 4.340 -0.023 0.000 0.277 51 R C -1.564 174.689 176.300 -0.078 0.000 0.977 51 R CA -1.137 54.941 56.100 -0.036 0.000 0.950 51 R CB 3.034 33.318 30.300 -0.026 0.000 1.165 51 R HN 0.028 8.283 8.270 -0.026 0.000 0.474 52 S N -2.255 113.407 115.700 -0.063 0.000 2.726 52 S HA 0.363 4.770 4.470 -0.106 0.000 0.308 52 S C 0.037 174.601 174.600 -0.059 0.000 1.115 52 S CA -2.348 55.807 58.200 -0.074 0.000 0.965 52 S CB 2.488 65.653 63.200 -0.059 0.000 1.145 52 S HN -0.137 8.147 8.310 -0.044 0.000 0.532 53 L N -0.191 120.997 121.223 -0.058 0.000 2.585 53 L HA 0.243 4.670 4.340 -0.043 -0.112 0.226 53 L C 0.528 177.377 176.870 -0.035 0.000 1.113 53 L CA 0.171 54.984 54.840 -0.045 0.000 0.876 53 L CB 0.431 42.463 42.059 -0.046 0.000 1.072 53 L HN 0.354 8.544 8.230 -0.066 0.000 0.468 54 D N -0.716 119.663 120.400 -0.035 0.000 2.379 54 D HA -0.017 4.609 4.640 -0.023 0.000 0.218 54 D C -0.912 175.375 176.300 -0.022 0.000 1.006 54 D CA 0.986 54.971 54.000 -0.026 0.000 0.893 54 D CB 1.715 42.500 40.800 -0.025 0.000 1.019 54 D HN -0.548 7.740 8.370 -0.041 0.058 0.503 55 A N 0.849 123.654 122.820 -0.025 0.000 2.409 55 A HA 0.325 4.635 4.320 -0.016 0.000 0.300 55 A C -1.272 176.300 177.584 -0.020 0.000 1.273 55 A CA -0.929 51.096 52.037 -0.020 0.000 0.774 55 A CB 0.872 19.862 19.000 -0.017 0.000 1.144 55 A HN -0.122 8.008 8.150 -0.032 0.000 0.472 56 E N 2.261 122.451 120.200 -0.017 0.000 2.351 56 E HA 0.035 4.374 4.350 -0.019 0.000 0.255 56 E C -0.340 176.254 176.600 -0.011 0.000 1.188 56 E CA -0.937 55.454 56.400 -0.016 0.000 0.940 56 E CB 0.890 30.581 29.700 -0.015 0.000 1.094 56 E HN 0.243 8.594 8.360 -0.015 0.000 0.474 57 A N 1.730 124.545 122.820 -0.008 0.000 2.260 57 A HA 0.331 4.649 4.320 -0.003 0.000 0.312 57 A C -2.019 175.563 177.584 -0.004 0.000 1.321 57 A CA -1.891 50.143 52.037 -0.004 0.000 0.928 57 A CB -0.343 18.657 19.000 -0.001 0.000 1.158 57 A HN 0.096 8.240 8.150 -0.010 0.000 0.542 58 P HA 0.041 4.459 4.420 -0.003 0.000 0.281 58 P C -1.529 175.770 177.300 -0.002 0.000 1.286 58 P CA -0.116 62.983 63.100 -0.003 0.000 0.772 58 P CB 0.082 31.780 31.700 -0.002 0.000 0.862 59 A N 4.708 127.527 122.820 -0.002 0.000 2.466 59 A HA 0.306 4.624 4.320 -0.003 0.000 0.291 59 A C -1.339 176.243 177.584 -0.003 0.000 1.234 59 A CA 0.360 52.396 52.037 -0.003 0.000 0.752 59 A CB 0.906 19.904 19.000 -0.003 0.000 1.153 59 A HN 0.269 8.417 8.150 -0.003 0.000 0.458 60 Q N 2.925 122.723 119.800 -0.003 0.000 2.490 60 Q HA 0.253 4.592 4.340 -0.002 0.000 0.255 60 Q C -2.631 173.367 176.000 -0.004 0.000 0.997 60 Q CA -2.639 53.163 55.803 -0.002 0.000 0.709 60 Q CB 0.943 29.681 28.738 0.001 0.000 1.255 60 Q HN 0.091 8.359 8.270 -0.003 0.000 0.486 61 P HA -0.021 4.389 4.420 -0.016 0.000 0.268 61 P C -0.945 176.347 177.300 -0.013 0.000 1.282 61 P CA -0.181 62.911 63.100 -0.014 0.000 0.880 61 P CB -0.083 31.606 31.700 -0.017 0.000 0.971 62 S N 2.487 118.179 115.700 -0.014 0.000 3.552 62 S HA -0.409 4.059 4.470 -0.004 0.000 0.351 62 S C -0.505 174.100 174.600 0.009 0.000 0.819 62 S CA 0.961 59.155 58.200 -0.010 0.000 1.345 62 S CB -0.632 62.544 63.200 -0.039 0.000 1.425 62 S HN 0.170 8.472 8.310 -0.014 0.000 0.546 63 L N 5.226 126.461 121.223 0.020 0.000 2.401 63 L HA 0.044 4.407 4.340 0.038 0.000 0.283 63 L C 0.043 176.948 176.870 0.058 0.000 1.151 63 L CA 0.353 55.214 54.840 0.036 0.000 0.942 63 L CB -0.872 41.205 42.059 0.029 0.000 1.283 63 L HN 0.352 8.591 8.230 0.016 0.000 0.442 64 E N 3.968 124.218 120.200 0.083 0.000 2.375 64 E HA 0.059 4.482 4.350 0.122 0.000 0.280 64 E C -1.426 175.290 176.600 0.193 0.000 0.972 64 E CA -0.546 55.929 56.400 0.126 0.000 0.782 64 E CB 2.882 32.650 29.700 0.114 0.000 1.229 64 E HN 0.181 8.588 8.360 0.078 0.000 0.439 65 H N 6.946 126.081 119.070 0.108 0.000 2.982 65 H HA 0.215 4.850 4.556 0.132 0.000 0.261 65 H C -1.406 174.024 175.328 0.169 0.000 1.603 65 H CA -0.019 56.103 56.048 0.123 0.000 1.398 65 H CB -0.303 29.508 29.762 0.082 0.000 1.693 65 H HN 0.240 8.677 8.280 0.262 0.000 0.535 66 H N 5.814 124.851 119.070 -0.055 0.000 2.527 66 H HA 0.006 4.565 4.556 0.006 0.000 0.321 66 H C -1.101 174.211 175.328 -0.026 0.000 1.087 66 H CA -0.652 55.389 56.048 -0.013 0.000 1.337 66 H CB 1.228 31.016 29.762 0.042 0.000 1.440 66 H HN -0.312 8.075 8.280 0.178 0.000 0.490 67 H N 5.288 124.033 119.070 -0.541 0.000 2.886 67 H HA -0.008 4.304 4.556 -0.407 0.000 0.329 67 H C -1.531 173.664 175.328 -0.223 0.000 1.044 67 H CA 0.382 56.187 56.048 -0.406 0.000 1.456 67 H CB 0.506 30.065 29.762 -0.338 0.000 1.464 67 H HN 0.292 8.263 8.280 -0.514 0.000 0.573 68 H N 4.093 122.843 119.070 -0.534 0.000 3.218 68 H HA 0.044 4.532 4.556 -0.113 0.000 0.303 68 H C 0.062 175.244 175.328 -0.243 0.000 1.605 68 H CA -1.141 54.761 56.048 -0.243 0.000 1.298 68 H CB 2.068 31.799 29.762 -0.052 0.000 1.856 68 H HN -0.234 7.337 8.280 -1.182 0.000 0.656 69 H N -2.367 116.722 119.070 0.032 0.000 4.919 69 H HA -0.370 4.237 4.556 0.085 0.000 0.068 69 H C -1.192 174.186 175.328 0.083 0.000 0.578 69 H CA 1.948 58.013 56.048 0.029 0.000 1.013 69 H CB -0.236 29.496 29.762 -0.049 0.000 0.454 69 H HN 0.552 9.006 8.280 0.291 0.000 0.774 70 H N 0.000 119.045 119.070 -0.042 0.000 2.539 70 H HA 0.000 4.534 4.556 -0.036 0.000 0.296 70 H CA 0.000 56.068 56.048 0.033 0.000 1.023 70 H CB 0.000 29.789 29.762 0.045 0.000 1.292 70 H HN 0.000 8.181 8.280 0.001 0.100 0.496