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 1j0t_10_A DATA FIRST_RESID 0 DATA SEQUENCE ASFIDNTcRG VMGNRDIYKK VVRVcEDcTN IFRLPGLDGM cRNRcFYNEW DATA SEQUENCE FLIcLKAANR EDEIEKFRVW ISILNAGQ 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 0 A HA 0.000 4.285 4.320 -0.059 0.000 0.000 0 A C 0.000 177.583 177.584 -0.001 0.000 0.000 0 A CA 0.000 52.007 52.037 -0.050 0.000 0.000 0 A CB 0.000 18.949 19.000 -0.085 0.000 0.000 1 S N -0.107 115.580 115.700 -0.022 0.000 2.625 1 S HA 0.189 4.458 4.470 -0.335 0.000 0.262 1 S C -0.284 174.242 174.600 -0.124 0.000 1.223 1 S CA -0.553 57.508 58.200 -0.231 0.000 0.993 1 S CB 1.018 64.043 63.200 -0.292 0.000 1.051 1 S HN 0.046 8.383 8.310 0.045 0.000 0.562 2 F N -3.436 116.556 119.950 0.069 0.000 2.735 2 F HA 0.396 4.965 4.527 0.070 0.000 0.308 2 F C -0.586 175.250 175.800 0.060 0.000 1.112 2 F CA -0.877 57.160 58.000 0.062 0.000 1.235 2 F CB -0.643 38.385 39.000 0.046 0.000 1.027 2 F HN 0.007 7.459 8.300 -1.413 0.000 0.528 3 I N -2.137 118.454 120.570 0.035 0.000 6.424 3 I HA 0.589 4.859 4.170 0.165 0.000 0.182 3 I C -1.307 174.860 176.117 0.083 0.000 0.947 3 I CA -1.385 59.962 61.300 0.078 0.000 1.981 3 I CB 1.168 39.157 38.000 -0.018 0.000 1.368 3 I HN -0.448 7.609 8.210 -0.150 0.062 0.516 4 D N -1.220 119.215 120.400 0.058 0.000 2.555 4 D HA 0.088 4.769 4.640 0.102 0.020 0.209 4 D C -1.986 174.352 176.300 0.062 0.000 1.043 4 D CA 0.678 54.727 54.000 0.082 0.000 0.836 4 D CB 1.619 42.476 40.800 0.095 0.000 3.236 4 D HN -0.235 8.152 8.370 0.027 0.000 0.467 5 N N -1.301 117.442 118.700 0.072 0.000 2.678 5 N HA -0.383 4.437 4.740 0.009 -0.075 0.249 5 N C -0.028 175.472 175.510 -0.017 0.000 1.119 5 N CA 1.234 54.308 53.050 0.040 0.000 0.718 5 N CB -0.833 37.713 38.487 0.098 0.000 1.060 5 N HN -0.228 8.163 8.380 0.105 0.053 0.552 6 T N -1.266 113.268 114.554 -0.033 0.000 3.570 6 T HA -0.195 4.129 4.350 -0.043 0.000 0.258 6 T C 0.046 174.685 174.700 -0.101 0.000 1.178 6 T CA 0.971 63.034 62.100 -0.061 0.000 1.002 6 T CB -0.089 68.733 68.868 -0.076 0.000 0.993 6 T HN -0.006 8.193 8.240 -0.015 0.032 0.567 7 c N 0.793 119.321 118.600 -0.120 0.000 2.590 7 c HA -0.162 4.355 4.570 -0.184 -0.057 0.411 7 c C 0.602 174.619 174.090 -0.122 0.000 1.420 7 c CA 1.109 57.343 56.329 -0.157 0.000 1.643 7 c CB -0.578 41.814 42.510 -0.197 0.000 2.528 7 c HN -0.690 7.282 8.230 -0.101 0.197 0.606 8 R N 4.702 125.129 120.500 -0.122 0.000 2.596 8 R HA 0.282 4.568 4.340 -0.089 0.000 0.369 8 R C -0.148 176.096 176.300 -0.094 0.000 1.042 8 R CA -0.691 55.351 56.100 -0.097 0.000 1.120 8 R CB 0.905 31.153 30.300 -0.087 0.000 1.353 8 R HN 0.543 8.730 8.270 -0.138 0.000 0.564 9 G N -1.273 107.463 108.800 -0.106 0.000 2.799 9 G HA2 0.176 4.088 3.960 -0.081 0.000 0.201 9 G HA3 0.176 4.359 3.960 -0.088 -0.275 0.201 9 G C 0.121 174.962 174.900 -0.099 0.000 1.142 9 G CA 0.962 46.007 45.100 -0.093 0.000 0.910 9 G HN 0.690 8.791 8.290 -0.124 0.115 0.710 10 V N 4.072 123.914 119.914 -0.120 0.000 2.277 10 V HA -0.484 3.580 4.120 -0.092 0.000 0.253 10 V C 0.757 176.776 176.094 -0.125 0.000 1.067 10 V CA 3.603 65.829 62.300 -0.122 0.000 1.047 10 V CB 0.032 31.760 31.823 -0.160 0.000 0.649 10 V HN -0.746 7.364 8.190 -0.134 0.000 0.447 11 M N -1.976 117.545 119.600 -0.131 0.000 2.327 11 M HA -0.424 3.973 4.480 -0.137 0.000 0.258 11 M C 2.251 178.496 176.300 -0.092 0.000 1.079 11 M CA 3.410 58.640 55.300 -0.116 0.000 1.056 11 M CB -1.160 31.382 32.600 -0.097 0.000 1.387 11 M HN 0.041 8.255 8.290 -0.131 -0.003 0.423 12 G N -2.349 106.400 108.800 -0.084 0.000 2.524 12 G HA2 -0.190 3.731 3.960 -0.066 0.000 0.210 12 G HA3 -0.190 3.738 3.960 -0.067 -0.008 0.210 12 G C 0.123 174.975 174.900 -0.079 0.000 1.187 12 G CA 0.635 45.691 45.100 -0.073 0.000 0.825 12 G HN 0.530 8.555 8.290 -0.089 0.212 0.558 13 N N 2.277 120.926 118.700 -0.086 0.000 2.036 13 N HA -0.354 4.306 4.740 -0.134 0.000 0.199 13 N C 1.108 176.565 175.510 -0.089 0.000 1.036 13 N CA 1.407 54.395 53.050 -0.103 0.000 0.870 13 N CB 0.197 38.635 38.487 -0.083 0.000 1.055 13 N HN -0.685 7.645 8.380 -0.083 0.000 0.436 14 R N -5.043 115.421 120.500 -0.059 0.000 3.891 14 R HA -0.431 3.884 4.340 -0.042 0.000 0.297 14 R C -1.087 175.199 176.300 -0.025 0.000 1.226 14 R CA 1.092 57.166 56.100 -0.044 0.000 0.848 14 R CB -2.038 28.227 30.300 -0.059 0.000 1.224 14 R HN 0.100 8.332 8.270 -0.063 0.000 0.530 15 D N -2.955 117.420 120.400 -0.042 0.000 2.618 15 D HA 0.102 4.721 4.640 -0.035 0.000 0.278 15 D C 1.285 177.540 176.300 -0.074 0.000 1.203 15 D CA 1.452 55.403 54.000 -0.081 0.000 1.073 15 D CB 2.124 42.814 40.800 -0.185 0.000 1.632 15 D HN 0.012 8.673 8.370 -0.047 -0.320 0.473 16 I N 1.803 122.298 120.570 -0.126 0.000 2.286 16 I HA -0.495 3.604 4.170 -0.119 0.000 0.248 16 I C 1.015 177.256 176.117 0.206 0.000 1.115 16 I CA 3.720 65.001 61.300 -0.033 0.000 1.392 16 I CB -0.122 37.873 38.000 -0.010 0.000 1.065 16 I HN -0.335 7.843 8.210 -0.178 -0.075 0.418 17 Y N 0.999 121.399 120.300 0.167 0.000 2.049 17 Y HA -0.631 4.363 4.550 0.740 0.000 0.277 17 Y C 1.343 177.334 175.900 0.151 0.000 1.143 17 Y CA 5.641 63.931 58.100 0.315 0.000 1.115 17 Y CB -0.106 38.465 38.460 0.185 0.000 0.975 17 Y HN 0.376 9.268 8.280 0.300 -0.432 0.487 18 K N -2.242 118.325 120.400 0.279 0.000 2.015 18 K HA -0.541 3.880 4.320 0.170 0.000 0.216 18 K C 2.242 178.860 176.600 0.030 0.000 1.052 18 K CA 3.683 60.055 56.287 0.141 0.000 0.937 18 K CB -0.629 31.937 32.500 0.111 0.000 0.719 18 K HN -0.061 8.381 8.250 0.321 0.000 0.446 19 K N -1.017 119.401 120.400 0.030 0.000 1.978 19 K HA -0.376 3.955 4.320 0.017 0.000 0.214 19 K C 2.194 178.767 176.600 -0.045 0.000 1.049 19 K CA 3.151 59.444 56.287 0.010 0.000 0.939 19 K CB 0.032 32.558 32.500 0.043 0.000 0.721 19 K HN -0.656 7.622 8.250 0.047 0.000 0.441 20 V N 0.400 120.280 119.914 -0.058 0.000 2.220 20 V HA -0.489 3.812 4.120 0.301 0.000 0.250 20 V C 1.841 177.768 176.094 -0.279 0.000 1.053 20 V CA 3.986 66.213 62.300 -0.122 0.000 1.019 20 V CB -0.868 30.512 31.823 -0.738 0.000 0.646 20 V HN 0.487 8.554 8.190 -0.006 0.119 0.455 21 V N -1.540 118.103 119.914 -0.451 0.000 2.511 21 V HA -0.431 3.466 4.120 -0.372 0.000 0.257 21 V C 1.425 177.413 176.094 -0.176 0.000 1.088 21 V CA 3.660 65.759 62.300 -0.335 0.000 1.098 21 V CB -0.173 31.469 31.823 -0.303 0.000 0.674 21 V HN 0.050 7.900 8.190 -0.567 0.000 0.470 22 R N -1.712 118.712 120.500 -0.126 0.000 2.119 22 R HA -0.239 4.065 4.340 -0.061 0.000 0.222 22 R C 2.114 178.360 176.300 -0.091 0.000 1.088 22 R CA 2.483 58.539 56.100 -0.074 0.000 0.984 22 R CB -0.348 29.932 30.300 -0.032 0.000 0.884 22 R HN -0.022 8.004 8.270 -0.127 0.168 0.447 23 V N 0.316 120.149 119.914 -0.135 0.000 2.453 23 V HA -0.478 3.563 4.120 -0.130 0.000 0.247 23 V C 1.293 177.265 176.094 -0.203 0.000 1.048 23 V CA 4.231 66.414 62.300 -0.195 0.000 1.049 23 V CB 0.051 31.645 31.823 -0.381 0.000 0.672 23 V HN 0.306 8.185 8.190 -0.137 0.229 0.457 24 c N -0.812 117.672 118.600 -0.194 0.000 2.440 24 c HA -0.231 4.249 4.570 -0.151 0.000 0.278 24 c C 2.237 176.266 174.090 -0.102 0.000 1.295 24 c CA 2.939 59.178 56.329 -0.150 0.000 1.738 24 c CB -2.369 40.050 42.510 -0.150 0.000 1.987 24 c HN 0.261 8.371 8.230 -0.200 0.000 0.492 25 E N 0.840 120.985 120.200 -0.092 0.000 2.023 25 E HA -0.376 3.941 4.350 -0.055 0.000 0.196 25 E C 2.309 178.881 176.600 -0.047 0.000 1.003 25 E CA 3.498 59.862 56.400 -0.061 0.000 0.809 25 E CB -0.665 29.005 29.700 -0.051 0.000 0.755 25 E HN -0.528 7.768 8.360 -0.107 0.000 0.449 26 D N -0.751 119.620 120.400 -0.050 0.000 2.133 26 D HA -0.247 4.375 4.640 -0.029 0.000 0.195 26 D C 2.296 178.577 176.300 -0.032 0.000 0.997 26 D CA 3.367 57.344 54.000 -0.038 0.000 0.840 26 D CB 0.047 40.824 40.800 -0.040 0.000 0.947 26 D HN -0.569 7.765 8.370 -0.060 0.000 0.452 27 c N -0.138 118.439 118.600 -0.039 0.000 2.432 27 c HA -0.297 4.276 4.570 0.005 0.000 0.277 27 c C 1.981 176.088 174.090 0.029 0.000 1.249 27 c CA 2.751 59.078 56.329 -0.004 0.000 1.725 27 c CB -1.849 40.651 42.510 -0.017 0.000 2.028 27 c HN -0.507 7.610 8.230 -0.065 0.074 0.477 28 T N 2.562 117.115 114.554 -0.002 0.000 2.802 28 T HA -0.430 3.929 4.350 0.014 0.000 0.269 28 T C 1.776 176.492 174.700 0.027 0.000 1.062 28 T CA 4.537 66.640 62.100 0.005 0.000 1.133 28 T CB -0.882 67.969 68.868 -0.028 0.000 0.852 28 T HN 0.570 8.612 8.240 -0.032 0.179 0.485 29 N N 0.329 119.034 118.700 0.008 0.000 2.173 29 N HA -0.187 4.555 4.740 0.003 0.000 0.184 29 N C 1.590 177.097 175.510 -0.004 0.000 1.025 29 N CA 2.485 55.535 53.050 0.000 0.000 0.852 29 N CB -0.365 38.114 38.487 -0.014 0.000 0.998 29 N HN -0.695 7.536 8.380 -0.004 0.147 0.427 30 I N -0.535 120.026 120.570 -0.015 0.000 2.091 30 I HA -0.389 3.718 4.170 -0.105 0.000 0.240 30 I C 1.442 177.478 176.117 -0.135 0.000 1.046 30 I CA 3.067 64.317 61.300 -0.083 0.000 1.306 30 I CB -0.262 37.690 38.000 -0.079 0.000 1.018 30 I HN -0.845 7.283 8.210 -0.005 0.079 0.404 31 F N -2.950 116.980 119.950 -0.033 0.000 2.619 31 F HA 0.019 4.531 4.527 -0.024 0.000 0.293 31 F C 0.089 175.868 175.800 -0.034 0.000 1.119 31 F CA 1.134 59.115 58.000 -0.031 0.000 1.445 31 F CB 0.932 39.910 39.000 -0.037 0.000 1.119 31 F HN -0.663 7.763 8.300 0.211 0.000 0.573 32 R N -4.213 116.365 120.500 0.129 0.000 3.776 32 R HA -0.388 4.057 4.340 0.036 -0.084 0.312 32 R C -1.386 174.948 176.300 0.057 0.000 1.181 32 R CA 1.121 57.259 56.100 0.063 0.000 0.836 32 R CB -2.846 27.478 30.300 0.039 0.000 1.324 32 R HN -0.281 7.833 8.270 0.113 0.224 0.501 33 L N -0.094 121.167 121.223 0.063 0.000 2.275 33 L HA 0.437 4.777 4.340 0.000 0.000 0.288 33 L C -0.594 176.253 176.870 -0.039 0.000 1.046 33 L CA -3.082 51.757 54.840 -0.002 0.000 0.805 33 L CB 0.257 42.283 42.059 -0.055 0.000 1.193 33 L HN -0.657 7.611 8.230 0.107 0.026 0.426 34 P HA -0.033 4.362 4.420 -0.041 0.000 0.222 34 P C 0.907 178.161 177.300 -0.076 0.000 1.153 34 P CA 0.917 63.988 63.100 -0.048 0.000 0.798 34 P CB 0.294 31.973 31.700 -0.034 0.000 0.796 35 G N -0.853 107.888 108.800 -0.099 0.000 3.636 35 G HA2 -0.002 3.887 3.960 -0.118 0.000 0.260 35 G HA3 -0.002 3.880 3.960 -0.129 0.000 0.260 35 G C -1.652 173.115 174.900 -0.223 0.000 1.014 35 G CA -0.168 44.850 45.100 -0.137 0.000 1.797 35 G HN 0.316 8.531 8.290 -0.090 0.022 0.637 36 L N 1.398 122.489 121.223 -0.219 0.000 2.249 36 L HA 0.195 4.252 4.340 -0.472 0.000 0.204 36 L C 0.448 177.171 176.870 -0.245 0.000 1.135 36 L CA 1.635 56.291 54.840 -0.307 0.000 1.070 36 L CB 1.245 43.158 42.059 -0.242 0.000 2.194 36 L HN -0.649 7.420 8.230 -0.157 0.066 0.504 37 D N 0.856 121.167 120.400 -0.150 0.000 2.177 37 D HA -0.444 4.128 4.640 -0.112 0.000 0.189 37 D C 1.972 178.208 176.300 -0.105 0.000 1.002 37 D CA 3.995 57.927 54.000 -0.113 0.000 0.845 37 D CB -0.236 40.516 40.800 -0.080 0.000 0.960 37 D HN 0.008 8.303 8.370 -0.125 0.000 0.447 38 G N -0.947 107.800 108.800 -0.088 0.000 2.721 38 G HA2 -0.448 3.507 3.960 -0.009 0.000 0.218 38 G HA3 -0.448 3.485 3.960 -0.045 0.000 0.218 38 G C 1.752 176.625 174.900 -0.045 0.000 1.265 38 G CA 2.361 47.433 45.100 -0.046 0.000 0.796 38 G HN 0.316 8.553 8.290 -0.089 0.000 0.620 39 M N 2.475 121.986 119.600 -0.148 0.000 2.113 39 M HA -0.505 4.199 4.480 -0.013 -0.232 0.255 39 M C 2.621 178.897 176.300 -0.041 0.000 1.073 39 M CA 3.954 59.132 55.300 -0.204 0.000 1.091 39 M CB -0.463 31.689 32.600 -0.746 0.000 1.309 39 M HN -0.188 7.984 8.290 -0.197 0.000 0.407 40 c N -1.472 117.060 118.600 -0.114 0.000 2.397 40 c HA -0.310 4.428 4.570 0.280 0.000 0.282 40 c C 0.096 174.288 174.090 0.170 0.000 1.252 40 c CA 2.288 58.671 56.329 0.091 0.000 1.811 40 c CB -1.291 41.202 42.510 -0.027 0.000 2.027 40 c HN 0.415 8.390 8.230 -0.249 0.106 0.503 41 R N -4.625 115.949 120.500 0.122 0.000 2.583 41 R HA 0.124 4.832 4.340 0.613 0.000 0.329 41 R C -1.181 175.310 176.300 0.317 0.000 1.166 41 R CA -0.718 55.550 56.100 0.279 0.000 1.264 41 R CB -1.730 28.464 30.300 -0.177 0.000 1.324 41 R HN 0.110 8.230 8.270 0.057 0.184 0.684 42 N N -1.850 117.000 118.700 0.251 0.000 2.415 42 N HA -0.025 4.814 4.740 0.165 0.000 0.174 42 N C 0.170 175.796 175.510 0.193 0.000 1.048 42 N CA 0.750 53.912 53.050 0.186 0.000 0.895 42 N CB 2.099 40.664 38.487 0.130 0.000 1.036 42 N HN -0.105 8.344 8.380 0.265 0.091 0.449 43 R N -2.869 117.771 120.500 0.233 0.000 2.564 43 R HA 0.270 4.684 4.340 0.118 -0.003 0.282 43 R C -0.965 175.432 176.300 0.162 0.000 1.573 43 R CA -1.863 54.340 56.100 0.173 0.000 1.588 43 R CB -1.060 29.346 30.300 0.177 0.000 1.154 43 R HN -0.420 8.032 8.270 0.302 0.000 0.606 44 c N 2.587 121.206 118.600 0.032 0.000 3.886 44 c HA -0.290 3.946 4.570 -0.557 0.000 0.295 44 c C -0.888 173.141 174.090 -0.101 0.000 1.411 44 c CA 0.969 57.157 56.329 -0.236 0.000 2.059 44 c CB -2.568 39.827 42.510 -0.192 0.000 1.329 44 c HN 0.857 9.205 8.230 0.042 -0.094 0.670 45 F N -8.548 111.454 119.950 0.086 0.000 3.112 45 F HA -0.447 4.336 4.527 0.140 -0.171 0.280 45 F C -0.310 175.573 175.800 0.139 0.000 0.863 45 F CA 0.281 58.320 58.000 0.066 0.000 0.987 45 F CB -2.785 36.110 39.000 -0.175 0.000 1.153 45 F HN -0.160 8.563 8.300 0.702 -0.002 0.517 46 Y N 3.862 124.250 120.300 0.147 0.000 2.802 46 Y HA -0.066 4.519 4.550 0.059 0.000 0.330 46 Y C -2.321 173.622 175.900 0.072 0.000 1.193 46 Y CA 0.074 58.214 58.100 0.067 0.000 1.427 46 Y CB -1.495 36.963 38.460 -0.004 0.000 1.357 46 Y HN 0.351 8.609 8.280 0.351 0.233 0.501 47 N N 1.668 120.325 118.700 -0.072 0.000 2.174 47 N HA -0.030 4.526 4.740 -0.306 0.000 0.225 47 N C -0.238 175.050 175.510 -0.371 0.000 1.409 47 N CA -0.068 52.860 53.050 -0.203 0.000 0.934 47 N CB -0.013 38.513 38.487 0.065 0.000 1.228 47 N HN -0.376 7.994 8.380 -0.016 0.000 0.552 48 E N -2.773 117.303 120.200 -0.206 0.000 4.074 48 E HA -0.549 3.779 4.350 -0.036 0.000 0.282 48 E C 0.245 176.859 176.600 0.024 0.000 0.675 48 E CA 2.988 59.305 56.400 -0.137 0.000 1.151 48 E CB -2.585 26.942 29.700 -0.288 0.000 1.639 48 E HN 0.312 8.560 8.360 -0.187 0.000 0.409 49 W N -1.154 120.194 121.300 0.079 0.000 2.361 49 W HA -0.380 4.301 4.660 0.035 0.000 0.270 49 W C 1.185 177.775 176.519 0.120 0.000 1.210 49 W CA 1.934 59.325 57.345 0.076 0.000 1.174 49 W CB -0.420 29.082 29.460 0.070 0.000 1.131 49 W HN 0.241 8.223 8.180 -0.138 0.116 0.575 50 F N -0.877 119.199 119.950 0.210 0.000 2.407 50 F HA -0.174 4.411 4.527 0.096 0.000 0.299 50 F C 1.357 177.235 175.800 0.130 0.000 1.097 50 F CA 2.247 60.329 58.000 0.136 0.000 1.422 50 F CB 0.254 39.335 39.000 0.135 0.000 1.067 50 F HN -0.163 8.342 8.300 0.461 0.071 0.539 51 L N -0.116 121.223 121.223 0.194 0.000 2.253 51 L HA -0.171 4.213 4.340 0.073 0.000 0.205 51 L C 1.154 178.071 176.870 0.080 0.000 1.078 51 L CA 3.127 58.027 54.840 0.100 0.000 0.805 51 L CB 0.495 42.604 42.059 0.082 0.000 0.963 51 L HN 0.736 8.915 8.230 0.228 0.188 0.459 52 I N -0.503 120.154 120.570 0.145 0.000 2.264 52 I HA -0.598 3.662 4.170 0.150 0.000 0.248 52 I C 1.571 177.775 176.117 0.145 0.000 1.111 52 I CA 4.665 66.076 61.300 0.185 0.000 1.382 52 I CB -0.917 37.300 38.000 0.362 0.000 1.060 52 I HN -0.575 7.746 8.210 0.185 0.000 0.418 53 c N -1.900 116.751 118.600 0.085 0.000 2.500 53 c HA -0.191 4.424 4.570 0.076 0.000 0.279 53 c C 2.064 176.130 174.090 -0.040 0.000 1.288 53 c CA 3.506 59.843 56.329 0.014 0.000 1.710 53 c CB -1.608 40.860 42.510 -0.070 0.000 2.052 53 c HN -0.568 7.712 8.230 0.096 0.007 0.488 54 L N -0.715 120.442 121.223 -0.109 0.000 2.261 54 L HA -0.420 3.855 4.340 -0.108 0.000 0.216 54 L C 2.370 179.222 176.870 -0.030 0.000 1.114 54 L CA 3.449 58.232 54.840 -0.095 0.000 0.777 54 L CB -0.303 41.695 42.059 -0.101 0.000 0.910 54 L HN -0.407 7.732 8.230 -0.152 0.000 0.440 55 K N -0.181 120.222 120.400 0.004 0.000 2.044 55 K HA -0.269 4.053 4.320 0.003 0.000 0.204 55 K C 2.135 178.745 176.600 0.017 0.000 1.049 55 K CA 3.456 59.754 56.287 0.019 0.000 0.945 55 K CB -0.440 32.089 32.500 0.049 0.000 0.724 55 K HN 0.148 8.265 8.250 0.019 0.144 0.440 56 A N -2.277 120.567 122.820 0.039 0.000 2.186 56 A HA -0.076 4.235 4.320 -0.015 0.000 0.219 56 A C 0.492 178.059 177.584 -0.028 0.000 1.159 56 A CA 2.116 54.158 52.037 0.009 0.000 0.680 56 A CB -0.977 18.058 19.000 0.058 0.000 0.787 56 A HN -0.490 7.627 8.150 0.069 0.075 0.467 57 A N -5.220 117.587 122.820 -0.022 0.000 2.465 57 A HA 0.003 4.303 4.320 -0.034 0.000 0.255 57 A C -0.301 177.268 177.584 -0.026 0.000 1.274 57 A CA -0.579 51.441 52.037 -0.028 0.000 0.920 57 A CB 0.501 19.483 19.000 -0.029 0.000 1.033 57 A HN -0.536 7.403 8.150 -0.015 0.202 0.516 58 N N -2.660 116.025 118.700 -0.025 0.000 2.887 58 N HA -0.517 4.209 4.740 -0.022 0.000 0.219 58 N C 0.148 175.642 175.510 -0.027 0.000 0.855 58 N CA 2.422 55.457 53.050 -0.024 0.000 1.164 58 N CB -1.443 37.029 38.487 -0.026 0.000 0.969 58 N HN 0.623 8.792 8.380 -0.022 0.198 0.610 59 R N -0.054 120.429 120.500 -0.027 0.000 2.171 59 R HA -0.327 3.990 4.340 -0.038 0.000 0.232 59 R C 0.363 176.633 176.300 -0.050 0.000 1.116 59 R CA 2.491 58.569 56.100 -0.036 0.000 0.901 59 R CB -0.067 30.219 30.300 -0.024 0.000 0.850 59 R HN -0.504 7.569 8.270 -0.024 0.183 0.431 60 E N -2.939 117.235 120.200 -0.043 0.000 2.068 60 E HA -0.254 4.076 4.350 -0.034 0.000 0.192 60 E C -0.975 175.584 176.600 -0.068 0.000 1.358 60 E CA 1.046 57.420 56.400 -0.042 0.000 0.696 60 E CB -0.543 29.143 29.700 -0.023 0.000 1.065 60 E HN -0.281 7.943 8.360 -0.034 0.116 0.327 61 D N -3.463 116.869 120.400 -0.114 0.000 2.097 61 D HA 0.040 4.613 4.640 -0.111 0.000 0.325 61 D C -0.224 175.930 176.300 -0.244 0.000 1.087 61 D CA 1.557 55.472 54.000 -0.141 0.000 0.917 61 D CB 0.906 41.637 40.800 -0.116 0.000 1.784 61 D HN -0.192 8.100 8.370 -0.133 -0.001 0.532 62 E N 0.638 120.605 120.200 -0.389 0.000 2.296 62 E HA 0.073 4.049 4.350 -0.624 0.000 0.196 62 E C 0.372 176.410 176.600 -0.937 0.000 1.143 62 E CA 0.234 56.160 56.400 -0.789 0.000 1.145 62 E CB -0.626 28.398 29.700 -1.126 0.000 1.215 62 E HN 0.265 8.437 8.360 -0.314 0.000 0.447 63 I N -0.943 119.411 120.570 -0.360 0.000 2.270 63 I HA -0.381 3.874 4.170 0.143 0.000 0.239 63 I C 1.477 177.536 176.117 -0.097 0.000 1.080 63 I CA 2.580 63.835 61.300 -0.076 0.000 1.383 63 I CB -0.377 37.629 38.000 0.009 0.000 1.097 63 I HN -0.190 7.742 8.210 -0.267 0.118 0.420 64 E N -0.165 119.954 120.200 -0.136 0.000 2.095 64 E HA -0.540 3.777 4.350 -0.057 0.000 0.212 64 E C 1.790 178.288 176.600 -0.171 0.000 1.044 64 E CA 3.400 59.731 56.400 -0.114 0.000 0.857 64 E CB -1.188 28.445 29.700 -0.113 0.000 0.764 64 E HN 0.561 8.837 8.360 -0.141 0.000 0.462 65 K N -1.540 118.664 120.400 -0.327 0.000 2.026 65 K HA -0.242 3.887 4.320 -0.320 0.000 0.208 65 K C 2.481 178.653 176.600 -0.713 0.000 1.048 65 K CA 2.484 58.475 56.287 -0.495 0.000 0.929 65 K CB -0.685 31.450 32.500 -0.609 0.000 0.713 65 K HN -0.069 7.962 8.250 -0.366 0.000 0.439 66 F N 0.033 119.564 119.950 -0.698 0.000 2.269 66 F HA -0.218 3.796 4.527 -0.855 0.000 0.301 66 F C 2.588 178.292 175.800 -0.160 0.000 1.082 66 F CA 0.196 57.915 58.000 -0.467 0.000 1.360 66 F CB -1.154 37.907 39.000 0.102 0.000 1.041 66 F HN -0.640 7.263 8.300 -0.552 0.065 0.512 67 R N 0.199 120.743 120.500 0.074 0.000 2.070 67 R HA -0.430 3.990 4.340 0.133 0.000 0.232 67 R C 2.191 178.560 176.300 0.116 0.000 1.138 67 R CA 3.843 60.002 56.100 0.099 0.000 0.936 67 R CB -0.394 29.945 30.300 0.064 0.000 0.839 67 R HN 0.522 8.540 8.270 -0.004 0.250 0.429 68 V N -0.534 119.426 119.914 0.077 0.000 2.453 68 V HA -0.470 3.723 4.120 0.121 0.000 0.252 68 V C 1.554 177.822 176.094 0.289 0.000 1.068 68 V CA 4.434 66.821 62.300 0.146 0.000 1.070 68 V CB 0.040 31.941 31.823 0.131 0.000 0.664 68 V HN -0.687 7.504 8.190 0.001 0.000 0.461 69 W N -1.610 119.745 121.300 0.092 0.000 2.354 69 W HA -0.275 4.416 4.660 0.052 0.000 0.315 69 W C 2.413 178.932 176.519 0.001 0.000 1.206 69 W CA 2.002 59.383 57.345 0.060 0.000 1.290 69 W CB -0.985 28.532 29.460 0.096 0.000 1.152 69 W HN -0.639 7.573 8.180 0.239 0.112 0.489 70 I N -4.119 116.590 120.570 0.231 0.000 2.399 70 I HA -0.385 3.803 4.170 0.030 0.000 0.254 70 I C 1.623 177.754 176.117 0.023 0.000 1.146 70 I CA 1.820 63.174 61.300 0.090 0.000 1.412 70 I CB -1.495 36.578 38.000 0.121 0.000 1.076 70 I HN -0.276 8.081 8.210 0.245 0.000 0.432 71 S N -1.605 114.133 115.700 0.062 0.000 2.414 71 S HA -0.097 4.310 4.470 -0.106 0.000 0.227 71 S C 2.490 177.073 174.600 -0.028 0.000 1.022 71 S CA 2.406 60.598 58.200 -0.013 0.000 0.958 71 S CB 0.257 63.477 63.200 0.034 0.000 0.797 71 S HN -0.582 7.646 8.310 0.135 0.163 0.493 72 I N 2.800 123.386 120.570 0.026 0.000 2.226 72 I HA -0.471 3.695 4.170 -0.006 0.000 0.245 72 I C 1.252 177.336 176.117 -0.055 0.000 1.100 72 I CA 3.577 64.875 61.300 -0.002 0.000 1.374 72 I CB 0.090 38.103 38.000 0.022 0.000 1.057 72 I HN -0.029 8.117 8.210 0.096 0.122 0.413 73 L N -3.379 117.798 121.223 -0.078 0.000 2.450 73 L HA -0.365 3.886 4.340 -0.115 0.020 0.224 73 L C 1.021 177.800 176.870 -0.152 0.000 1.149 73 L CA 2.585 57.345 54.840 -0.134 0.000 0.816 73 L CB -1.311 40.617 42.059 -0.218 0.000 0.932 73 L HN -0.363 7.838 8.230 -0.049 0.000 0.449 74 N N -2.352 116.260 118.700 -0.148 0.000 2.295 74 N HA -0.012 4.624 4.740 -0.172 0.000 0.221 74 N C 0.154 175.592 175.510 -0.120 0.000 1.129 74 N CA 0.012 52.963 53.050 -0.166 0.000 0.836 74 N CB -0.017 38.330 38.487 -0.234 0.000 1.040 74 N HN -0.345 7.741 8.380 -0.124 0.220 0.494 75 A N 1.047 123.811 122.820 -0.094 0.000 1.870 75 A HA -0.307 3.977 4.320 -0.060 0.000 0.219 75 A C 1.390 178.932 177.584 -0.070 0.000 1.286 75 A CA 2.706 54.701 52.037 -0.071 0.000 0.682 75 A CB -0.484 18.478 19.000 -0.063 0.000 0.844 75 A HN 0.108 8.033 8.150 -0.095 0.168 0.460 76 G N -1.203 107.555 108.800 -0.071 0.000 2.556 76 G HA2 -0.358 3.571 3.960 -0.052 0.000 0.220 76 G HA3 -0.358 3.564 3.960 -0.064 0.000 0.220 76 G C 0.081 174.941 174.900 -0.067 0.000 1.156 76 G CA 1.299 46.361 45.100 -0.063 0.000 0.766 76 G HN -0.012 8.087 8.290 -0.075 0.145 0.583 77 Q N 0.000 119.747 119.800 -0.088 0.000 2.315 77 Q HA 0.000 4.289 4.340 -0.084 0.000 0.214 77 Q CA 0.000 55.744 55.803 -0.098 0.000 1.022 77 Q CB 0.000 28.652 28.738 -0.144 0.000 1.108 77 Q HN 0.000 8.132 8.270 -0.101 0.078 0.481