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 1jrm_1_A DATA FIRST_RESID 1 DATA SEQUENCE VITMDCLREV GDDLLVNIEV SPASGKFGIP SYNEWRKRIE VKIHSPPQKG DATA SEQUENCE KANREIIKEF SETFGRDVEI VSGQKSRQKT IRIQGMGRDL FLKLVSEKFG DATA SEQUENCE LEIP 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 V HA 0.000 4.157 4.120 0.061 0.000 0.244 1 V C 0.000 176.123 176.094 0.049 0.000 1.182 1 V CA 0.000 62.326 62.300 0.044 0.000 1.235 1 V CB 0.000 31.846 31.823 0.038 0.000 1.184 2 I N 1.510 122.119 120.570 0.066 0.000 2.312 2 I HA 0.194 4.387 4.170 0.038 0.000 0.290 2 I C -0.569 175.578 176.117 0.050 0.000 1.008 2 I CA 0.153 61.486 61.300 0.056 0.000 1.226 2 I CB 0.544 38.585 38.000 0.068 0.000 1.371 2 I HN 0.019 8.277 8.210 0.080 0.000 0.468 3 T N 5.154 119.732 114.554 0.039 0.000 4.441 3 T HA 0.144 4.521 4.350 0.045 0.000 0.323 3 T C -0.894 173.826 174.700 0.034 0.000 0.885 3 T CA -0.134 61.988 62.100 0.037 0.000 0.878 3 T CB 0.680 69.565 68.868 0.029 0.000 1.042 3 T HN 0.257 8.517 8.240 0.032 0.000 0.485 4 M N 1.244 120.867 119.600 0.039 0.000 2.724 4 M HA 0.256 4.761 4.480 0.040 0.000 0.310 4 M C -1.570 174.766 176.300 0.060 0.000 1.217 4 M CA -1.870 53.457 55.300 0.046 0.000 0.894 4 M CB 2.786 35.410 32.600 0.040 0.000 1.719 4 M HN -0.854 7.461 8.290 0.042 0.000 0.479 5 D N -0.468 119.974 120.400 0.071 0.000 2.437 5 D HA 0.201 4.850 4.640 0.015 0.000 0.259 5 D C -0.309 176.055 176.300 0.106 0.000 1.118 5 D CA -0.688 53.341 54.000 0.049 0.000 1.017 5 D CB 2.055 42.872 40.800 0.029 0.000 1.120 5 D HN 0.371 8.787 8.370 0.076 0.000 0.541 6 C N -6.268 113.014 119.300 -0.031 0.000 5.915 6 C HA 0.025 4.393 4.460 -0.155 0.000 0.292 6 C C -1.755 173.035 174.990 -0.334 0.000 0.962 6 C CA 0.345 59.265 59.018 -0.165 0.000 2.273 6 C CB 0.760 28.467 27.740 -0.055 0.000 1.809 6 C HN 0.311 8.482 8.230 -0.098 0.000 0.401 7 L N -0.510 120.503 121.223 -0.349 0.000 2.331 7 L HA 0.626 4.824 4.340 -0.434 -0.119 0.278 7 L C -1.230 175.498 176.870 -0.236 0.000 1.106 7 L CA -0.464 54.135 54.840 -0.403 0.000 0.824 7 L CB 0.491 42.191 42.059 -0.597 0.000 1.142 7 L HN -0.739 7.309 8.230 -0.303 0.000 0.443 8 R N 2.980 123.355 120.500 -0.208 0.000 2.343 8 R HA 0.286 4.554 4.340 -0.120 0.000 0.320 8 R C -1.395 174.834 176.300 -0.118 0.000 0.956 8 R CA -1.405 54.611 56.100 -0.140 0.000 0.836 8 R CB 2.938 33.162 30.300 -0.128 0.000 1.151 8 R HN 1.498 9.452 8.270 -0.231 0.177 0.450 9 E N 7.163 127.310 120.200 -0.088 0.000 2.070 9 E HA -0.063 4.238 4.350 -0.081 0.000 0.282 9 E C -1.328 175.235 176.600 -0.062 0.000 1.104 9 E CA 0.301 56.659 56.400 -0.071 0.000 0.876 9 E CB 0.435 30.105 29.700 -0.050 0.000 1.055 9 E HN 0.472 8.785 8.360 -0.078 0.000 0.401 10 V N 7.620 127.494 119.914 -0.067 0.000 2.357 10 V HA 0.185 4.276 4.120 -0.049 0.000 0.281 10 V C -0.659 175.403 176.094 -0.054 0.000 1.015 10 V CA -1.299 60.966 62.300 -0.058 0.000 0.827 10 V CB 1.137 32.922 31.823 -0.063 0.000 1.018 10 V HN 0.331 8.474 8.190 -0.078 0.000 0.432 11 G N 7.368 116.142 108.800 -0.043 0.000 2.581 11 G HA2 -0.494 3.447 3.960 -0.031 0.000 0.291 11 G HA3 -0.494 3.443 3.960 -0.038 0.000 0.291 11 G C -0.959 173.915 174.900 -0.043 0.000 1.277 11 G CA 0.659 45.736 45.100 -0.038 0.000 0.959 11 G HN 0.376 8.643 8.290 -0.038 0.000 0.554 12 D N 3.450 123.825 120.400 -0.042 0.000 2.371 12 D HA -0.096 4.520 4.640 -0.040 0.000 0.234 12 D C -0.813 175.447 176.300 -0.065 0.000 1.049 12 D CA 1.181 55.154 54.000 -0.046 0.000 0.907 12 D CB 0.028 40.805 40.800 -0.038 0.000 0.891 12 D HN 0.093 8.440 8.370 -0.038 0.000 0.531 13 D N -1.683 118.674 120.400 -0.071 0.000 2.423 13 D HA 0.315 5.035 4.640 -0.107 -0.145 0.235 13 D C -2.012 174.229 176.300 -0.100 0.000 1.011 13 D CA -1.051 52.893 54.000 -0.093 0.000 0.963 13 D CB 3.732 44.480 40.800 -0.086 0.000 1.349 13 D HN -0.221 7.891 8.370 -0.062 0.221 0.508 14 L N -0.475 120.673 121.223 -0.124 0.000 2.431 14 L HA 0.928 5.366 4.340 -0.116 -0.168 0.266 14 L C -2.743 174.035 176.870 -0.153 0.000 0.978 14 L CA -1.374 53.387 54.840 -0.131 0.000 0.822 14 L CB 4.080 46.062 42.059 -0.129 0.000 1.310 14 L HN 1.184 9.191 8.230 -0.141 0.139 0.409 15 L N 4.487 125.614 121.223 -0.160 0.000 2.322 15 L HA 0.473 4.837 4.340 -0.164 -0.124 0.281 15 L C -1.397 175.332 176.870 -0.235 0.000 1.014 15 L CA -0.788 53.949 54.840 -0.173 0.000 0.815 15 L CB 2.676 44.650 42.059 -0.142 0.000 1.247 15 L HN 1.201 9.206 8.230 -0.152 0.134 0.421 16 V N 1.105 120.875 119.914 -0.240 0.000 2.789 16 V HA 0.506 4.619 4.120 -0.393 -0.228 0.311 16 V C -1.410 174.522 176.094 -0.270 0.000 1.073 16 V CA -3.373 58.738 62.300 -0.316 0.000 0.921 16 V CB 3.131 34.739 31.823 -0.358 0.000 1.009 16 V HN 1.135 9.087 8.190 -0.189 0.125 0.426 17 N N 5.506 123.935 118.700 -0.452 0.000 2.439 17 N HA 0.190 4.745 4.740 -0.307 0.000 0.249 17 N C -1.252 174.133 175.510 -0.208 0.000 1.003 17 N CA 0.440 53.168 53.050 -0.536 0.000 0.942 17 N CB 0.867 38.514 38.487 -1.400 0.000 1.115 17 N HN -0.238 7.794 8.380 -0.581 0.000 0.505 18 I N -2.228 118.358 120.570 0.026 0.000 3.421 18 I HA 0.578 4.978 4.170 0.256 -0.077 0.319 18 I C -2.453 173.753 176.117 0.149 0.000 1.258 18 I CA -2.169 59.234 61.300 0.172 0.000 0.913 18 I CB 3.822 41.959 38.000 0.228 0.000 1.328 18 I HN -0.011 8.201 8.210 0.004 0.000 0.480 19 E N 0.064 120.353 120.200 0.149 0.000 2.314 19 E HA 0.172 4.585 4.350 0.105 0.000 0.262 19 E C -0.418 176.255 176.600 0.122 0.000 1.093 19 E CA -1.839 54.630 56.400 0.115 0.000 0.908 19 E CB 2.028 31.783 29.700 0.091 0.000 1.091 19 E HN -0.054 8.399 8.360 0.154 0.000 0.425 20 V N 2.507 122.480 119.914 0.097 0.000 2.356 20 V HA -0.161 4.037 4.120 0.131 0.000 0.244 20 V C -2.114 174.034 176.094 0.090 0.000 1.120 20 V CA 1.037 63.398 62.300 0.102 0.000 1.181 20 V CB -1.760 30.109 31.823 0.076 0.000 1.244 20 V HN -0.199 8.040 8.190 0.081 0.000 0.487 21 S N 6.920 122.685 115.700 0.108 0.000 2.602 21 S HA 0.329 4.946 4.470 0.031 -0.128 0.301 21 S C -2.825 171.713 174.600 -0.102 0.000 1.091 21 S CA -1.976 56.238 58.200 0.023 0.000 0.895 21 S CB 0.888 64.082 63.200 -0.010 0.000 1.090 21 S HN -0.368 8.051 8.310 0.181 0.000 0.449 22 P HA -0.030 3.372 4.420 -1.698 0.000 0.196 22 P C -1.756 175.062 177.300 -0.803 0.000 1.130 22 P CA 0.284 62.922 63.100 -0.770 0.000 0.860 22 P CB 0.809 32.372 31.700 -0.228 0.000 0.705 23 A N -5.334 117.242 122.820 -0.408 0.000 2.540 23 A HA 0.405 5.011 4.320 -0.267 -0.446 0.315 23 A C -1.410 176.050 177.584 -0.206 0.000 1.037 23 A CA -0.710 51.161 52.037 -0.275 0.000 0.940 23 A CB 1.471 20.349 19.000 -0.204 0.000 1.262 23 A HN -0.603 7.372 8.150 -0.292 0.000 0.377 24 S N 3.594 119.144 115.700 -0.249 0.000 2.625 24 S HA 0.054 4.656 4.470 -0.446 -0.400 0.258 24 S C 1.234 175.743 174.600 -0.152 0.000 1.256 24 S CA -1.024 56.984 58.200 -0.320 0.000 0.983 24 S CB 1.548 64.524 63.200 -0.374 0.000 1.032 24 S HN 0.463 8.521 8.310 -0.230 0.113 0.572 25 G N -0.688 108.051 108.800 -0.102 0.000 2.653 25 G HA2 -0.370 3.588 3.960 -0.004 0.000 0.282 25 G HA3 -0.370 3.580 3.960 -0.017 0.000 0.282 25 G C -1.346 173.530 174.900 -0.040 0.000 0.504 25 G CA 1.051 46.132 45.100 -0.032 0.000 1.116 25 G HN 0.411 8.637 8.290 -0.108 0.000 0.237 26 K N 0.307 120.704 120.400 -0.005 0.000 6.692 26 K HA -0.468 3.883 4.320 0.051 0.000 0.775 26 K C -1.355 175.266 176.600 0.036 0.000 2.128 26 K CA 0.107 56.403 56.287 0.016 0.000 1.684 26 K CB -0.018 32.464 32.500 -0.030 0.000 1.997 26 K HN -0.108 8.149 8.250 0.013 0.000 0.306 27 F N 2.849 122.782 119.950 -0.029 0.000 2.332 27 F HA -0.283 4.201 4.527 -0.072 0.000 0.390 27 F C -0.215 175.623 175.800 0.062 0.000 1.004 27 F CA 0.858 58.847 58.000 -0.018 0.000 0.990 27 F CB 0.235 39.242 39.000 0.013 0.000 0.867 27 F HN 0.027 8.481 8.300 0.257 0.000 0.519 28 G N 8.196 116.760 108.800 -0.394 0.000 2.873 28 G HA2 0.232 4.196 3.960 0.006 0.000 0.340 28 G HA3 0.232 4.124 3.960 -0.113 0.000 0.340 28 G C -2.458 172.282 174.900 -0.267 0.000 1.171 28 G CA -0.941 44.039 45.100 -0.199 0.000 1.113 28 G HN 0.419 8.553 8.290 -0.259 0.000 0.471 29 I N 3.592 123.767 120.570 -0.659 0.000 2.576 29 I HA 0.283 4.292 4.170 -0.269 0.000 0.279 29 I C -2.589 173.006 176.117 -0.869 0.000 1.114 29 I CA -2.827 58.113 61.300 -0.599 0.000 1.076 29 I CB 2.836 40.587 38.000 -0.414 0.000 1.212 29 I HN -0.418 7.262 8.210 -0.883 0.000 0.472 30 P HA 0.110 3.689 4.420 -1.403 0.000 0.293 30 P C -1.818 175.373 177.300 -0.183 0.000 1.298 30 P CA -0.802 61.741 63.100 -0.928 0.000 0.757 30 P CB 0.598 31.973 31.700 -0.543 0.000 1.262 31 S N -1.335 114.318 115.700 -0.079 0.000 2.592 31 S HA -0.161 4.391 4.470 0.137 0.000 0.271 31 S C -1.115 173.555 174.600 0.117 0.000 1.326 31 S CA 0.198 58.441 58.200 0.072 0.000 1.024 31 S CB 1.498 64.733 63.200 0.058 0.000 0.921 31 S HN -0.186 8.044 8.310 -0.133 0.000 0.527 32 Y N 1.917 122.213 120.300 -0.007 0.000 2.496 32 Y HA 0.085 4.647 4.550 0.020 0.000 0.331 32 Y C -2.263 173.646 175.900 0.014 0.000 1.140 32 Y CA -0.595 57.510 58.100 0.008 0.000 1.166 32 Y CB 2.742 41.203 38.460 0.002 0.000 1.249 32 Y HN -0.625 7.815 8.280 0.265 0.000 0.479 33 N N 1.171 119.342 118.700 -0.881 0.000 2.265 33 N HA 0.287 4.876 4.740 -0.252 0.000 0.300 33 N C 0.253 175.145 175.510 -1.030 0.000 1.148 33 N CA -1.603 51.071 53.050 -0.627 0.000 0.772 33 N CB 2.908 41.254 38.487 -0.235 0.000 1.434 33 N HN -0.088 7.681 8.380 -1.019 0.000 0.481 34 E N 4.676 124.692 120.200 -0.307 0.000 2.106 34 E HA -0.266 4.082 4.350 -0.004 0.000 0.192 34 E C 0.412 176.983 176.600 -0.048 0.000 0.984 34 E CA 2.420 58.779 56.400 -0.068 0.000 0.806 34 E CB -0.263 29.496 29.700 0.099 0.000 0.750 34 E HN 0.360 8.681 8.360 -0.066 0.000 0.458 35 W N 1.439 122.644 121.300 -0.159 0.000 2.317 35 W HA -0.187 4.433 4.660 -0.068 0.000 0.318 35 W C 1.174 177.619 176.519 -0.122 0.000 1.227 35 W CA 2.411 59.691 57.345 -0.108 0.000 1.269 35 W CB -0.386 29.019 29.460 -0.091 0.000 1.155 35 W HN -0.196 8.098 8.180 0.191 0.000 0.484 36 R N -2.242 118.308 120.500 0.082 0.000 2.200 36 R HA -0.171 4.225 4.340 0.093 0.000 0.208 36 R C -0.379 175.877 176.300 -0.072 0.000 1.033 36 R CA 0.589 56.692 56.100 0.005 0.000 1.000 36 R CB 0.249 30.523 30.300 -0.042 0.000 0.906 36 R HN -0.513 7.758 8.270 0.000 0.000 0.462 37 K N -3.617 116.648 120.400 -0.225 0.000 2.905 37 K HA -0.435 3.927 4.320 -0.031 -0.060 0.256 37 K C -1.418 175.320 176.600 0.231 0.000 1.008 37 K CA 1.246 57.546 56.287 0.021 0.000 0.752 37 K CB -2.135 30.438 32.500 0.121 0.000 1.216 37 K HN 0.133 7.909 8.250 -0.382 0.245 0.479 38 R N -3.153 117.372 120.500 0.041 0.000 2.522 38 R HA 0.211 4.726 4.340 0.292 0.000 0.273 38 R C -2.900 173.473 176.300 0.122 0.000 1.133 38 R CA -0.664 55.534 56.100 0.163 0.000 0.969 38 R CB 2.214 32.572 30.300 0.097 0.000 1.235 38 R HN -0.837 7.271 8.270 -0.197 0.044 0.433 39 I N 3.047 123.750 120.570 0.221 0.000 2.676 39 I HA 0.208 4.439 4.170 0.100 0.000 0.309 39 I C -1.284 174.899 176.117 0.110 0.000 0.990 39 I CA -2.087 59.311 61.300 0.163 0.000 1.168 39 I CB 2.646 40.791 38.000 0.241 0.000 1.343 39 I HN 0.356 8.734 8.210 0.281 0.000 0.482 40 E N 4.486 124.732 120.200 0.077 0.000 2.081 40 E HA 0.213 4.598 4.350 0.058 0.000 0.276 40 E C -1.109 175.521 176.600 0.050 0.000 0.950 40 E CA -1.066 55.370 56.400 0.060 0.000 0.776 40 E CB 0.653 30.384 29.700 0.053 0.000 1.094 40 E HN 0.240 8.641 8.360 0.069 0.000 0.402 41 V N 4.893 124.824 119.914 0.027 0.000 2.966 41 V HA 0.297 4.522 4.120 -0.027 -0.121 0.317 41 V C -0.989 175.078 176.094 -0.045 0.000 1.070 41 V CA -1.643 60.642 62.300 -0.025 0.000 1.008 41 V CB 2.528 34.316 31.823 -0.058 0.000 1.070 41 V HN -0.469 7.913 8.190 0.032 -0.173 0.457 42 K N 2.779 123.124 120.400 -0.092 0.000 2.206 42 K HA 0.252 4.531 4.320 -0.069 0.000 0.264 42 K C -1.763 174.744 176.600 -0.155 0.000 0.967 42 K CA -0.852 55.374 56.287 -0.100 0.000 0.844 42 K CB 1.160 33.600 32.500 -0.099 0.000 1.099 42 K HN 0.404 8.575 8.250 -0.133 0.000 0.441 43 I N -1.477 119.006 120.570 -0.144 0.000 3.363 43 I HA 0.370 4.442 4.170 -0.338 -0.105 0.320 43 I C -1.243 174.776 176.117 -0.164 0.000 1.293 43 I CA -1.895 59.273 61.300 -0.218 0.000 0.905 43 I CB 3.657 41.564 38.000 -0.155 0.000 1.311 43 I HN 0.083 8.235 8.210 -0.097 0.000 0.485 44 H N -0.993 118.069 119.070 -0.013 0.000 2.174 44 H HA 0.071 4.621 4.556 -0.009 0.000 0.336 44 H C 0.920 176.246 175.328 -0.003 0.000 1.810 44 H CA 0.303 56.347 56.048 -0.006 0.000 1.416 44 H CB 0.782 30.543 29.762 -0.001 0.000 1.688 44 H HN 0.233 8.353 8.280 -0.266 0.000 0.576 45 S N -1.920 113.875 115.700 0.159 0.000 2.470 45 S HA 0.073 4.580 4.470 0.062 0.000 0.222 45 S C -0.635 174.004 174.600 0.066 0.000 1.024 45 S CA 2.119 60.365 58.200 0.078 0.000 0.931 45 S CB -0.562 62.668 63.200 0.050 0.000 0.791 45 S HN 0.337 8.753 8.310 0.178 0.000 0.513 46 P HA 0.288 4.733 4.420 0.042 0.000 0.224 46 P C -1.545 175.794 177.300 0.065 0.000 1.157 46 P CA 1.905 65.040 63.100 0.058 0.000 0.799 46 P CB -1.127 30.599 31.700 0.044 0.000 0.809 47 P HA -0.002 4.432 4.420 0.065 0.025 0.217 47 P C 1.278 178.606 177.300 0.047 0.000 1.154 47 P CA 2.442 65.582 63.100 0.066 0.000 0.841 47 P CB -0.581 31.156 31.700 0.061 0.000 0.788 48 Q N -3.908 115.917 119.800 0.042 0.000 2.557 48 Q HA -0.202 4.156 4.340 0.030 0.000 0.217 48 Q C 0.029 176.049 176.000 0.033 0.000 0.978 48 Q CA 1.396 57.219 55.803 0.033 0.000 0.950 48 Q CB -1.380 27.375 28.738 0.027 0.000 0.991 48 Q HN -0.437 7.863 8.270 0.050 0.000 0.533 49 K N -2.123 118.299 120.400 0.036 0.000 2.358 49 K HA -0.018 4.319 4.320 0.028 0.000 0.200 49 K C 0.138 176.757 176.600 0.032 0.000 1.030 49 K CA -0.509 55.797 56.287 0.031 0.000 1.097 49 K CB 0.751 33.269 32.500 0.029 0.000 0.862 49 K HN -0.702 7.347 8.250 0.042 0.226 0.534 50 G N -1.251 107.571 108.800 0.036 0.000 2.905 50 G HA2 -0.270 3.712 3.960 0.038 0.000 0.196 50 G HA3 -0.270 3.709 3.960 0.033 0.000 0.196 50 G C 0.468 175.393 174.900 0.043 0.000 1.044 50 G CA 0.317 45.440 45.100 0.037 0.000 0.778 50 G HN 0.199 8.343 8.290 0.039 0.170 0.474 51 K N 4.485 124.911 120.400 0.044 0.000 2.281 51 K HA -0.259 4.089 4.320 0.046 0.000 0.203 51 K C 1.287 177.923 176.600 0.059 0.000 1.046 51 K CA 1.827 58.144 56.287 0.050 0.000 0.938 51 K CB -0.544 31.987 32.500 0.051 0.000 0.737 51 K HN -0.402 7.873 8.250 0.042 0.000 0.458 52 A N -0.950 121.904 122.820 0.057 0.000 2.042 52 A HA -0.367 3.986 4.320 0.054 0.000 0.222 52 A C 1.925 179.556 177.584 0.078 0.000 1.167 52 A CA 3.001 55.073 52.037 0.058 0.000 0.649 52 A CB -0.881 18.147 19.000 0.046 0.000 0.809 52 A HN 0.567 8.615 8.150 0.051 0.133 0.457 53 N N -1.827 116.916 118.700 0.072 0.000 2.051 53 N HA -0.270 4.525 4.740 0.091 0.000 0.192 53 N C 2.223 177.782 175.510 0.082 0.000 1.049 53 N CA 3.425 56.521 53.050 0.077 0.000 0.845 53 N CB -0.352 38.170 38.487 0.057 0.000 1.031 53 N HN 0.060 8.322 8.380 0.061 0.154 0.425 54 R N -0.258 120.283 120.500 0.068 0.000 2.115 54 R HA -0.178 4.200 4.340 0.063 0.000 0.226 54 R C 2.588 178.936 176.300 0.080 0.000 1.100 54 R CA 2.750 58.889 56.100 0.066 0.000 0.980 54 R CB 0.085 30.416 30.300 0.052 0.000 0.875 54 R HN -0.561 7.745 8.270 0.060 0.000 0.445 55 E N 0.230 120.481 120.200 0.084 0.000 2.204 55 E HA -0.239 4.166 4.350 0.091 0.000 0.194 55 E C 1.860 178.527 176.600 0.111 0.000 0.989 55 E CA 2.693 59.148 56.400 0.092 0.000 0.824 55 E CB -0.045 29.708 29.700 0.088 0.000 0.756 55 E HN 0.599 8.863 8.360 0.077 0.143 0.477 56 I N 0.304 120.958 120.570 0.141 0.000 2.069 56 I HA -0.581 3.783 4.170 0.204 -0.072 0.237 56 I C 1.627 177.924 176.117 0.301 0.000 1.053 56 I CA 4.502 65.957 61.300 0.260 0.000 1.311 56 I CB -0.002 38.200 38.000 0.336 0.000 1.030 56 I HN 0.021 8.087 8.210 0.126 0.219 0.398 57 I N -3.950 116.737 120.570 0.195 0.000 2.423 57 I HA -0.442 3.816 4.170 0.146 0.000 0.254 57 I C 1.137 177.333 176.117 0.132 0.000 1.151 57 I CA 3.373 64.757 61.300 0.140 0.000 1.421 57 I CB -0.548 37.499 38.000 0.077 0.000 1.079 57 I HN -0.475 7.828 8.210 0.155 0.000 0.431 58 K N -1.963 118.511 120.400 0.124 0.000 1.991 58 K HA -0.177 4.197 4.320 0.089 0.000 0.207 58 K C 2.274 178.944 176.600 0.117 0.000 1.045 58 K CA 2.588 58.937 56.287 0.104 0.000 0.937 58 K CB 0.295 32.850 32.500 0.091 0.000 0.720 58 K HN -0.841 7.335 8.250 0.124 0.148 0.438 59 E N -0.508 119.763 120.200 0.118 0.000 2.014 59 E HA -0.194 4.210 4.350 0.089 0.000 0.190 59 E C 2.112 178.811 176.600 0.164 0.000 0.980 59 E CA 2.885 59.341 56.400 0.093 0.000 0.807 59 E CB 0.090 29.791 29.700 0.002 0.000 0.770 59 E HN 0.805 9.100 8.360 0.114 0.133 0.451 60 F N 0.630 120.630 119.950 0.082 0.000 2.045 60 F HA -0.379 4.228 4.527 0.133 0.000 0.297 60 F C 2.685 178.522 175.800 0.062 0.000 1.114 60 F CA 3.175 61.229 58.000 0.090 0.000 1.207 60 F CB -0.440 38.607 39.000 0.078 0.000 0.964 60 F HN 0.507 8.868 8.300 0.234 0.080 0.486 61 S N -2.286 113.579 115.700 0.274 0.000 2.382 61 S HA -0.325 4.388 4.470 0.112 -0.176 0.228 61 S C 2.056 176.745 174.600 0.149 0.000 1.027 61 S CA 3.129 61.419 58.200 0.150 0.000 0.991 61 S CB -0.377 62.881 63.200 0.095 0.000 0.823 61 S HN -0.496 7.869 8.310 0.272 0.109 0.469 62 E N -0.916 119.370 120.200 0.143 0.000 2.076 62 E HA -0.182 4.224 4.350 0.094 0.000 0.190 62 E C 1.822 178.488 176.600 0.110 0.000 0.979 62 E CA 2.457 58.922 56.400 0.109 0.000 0.807 62 E CB -0.224 29.530 29.700 0.091 0.000 0.761 62 E HN -0.771 7.563 8.360 0.155 0.119 0.454 63 T N 0.105 114.743 114.554 0.140 0.000 2.635 63 T HA -0.286 4.121 4.350 0.095 0.000 0.267 63 T C 0.584 175.332 174.700 0.080 0.000 1.040 63 T CA 3.961 66.137 62.100 0.128 0.000 1.156 63 T CB 0.423 69.410 68.868 0.200 0.000 0.863 63 T HN 0.559 8.673 8.240 0.166 0.225 0.430 64 F N -1.428 118.491 119.950 -0.052 0.000 2.453 64 F HA 0.016 4.462 4.527 -0.134 0.000 0.284 64 F C 0.094 175.862 175.800 -0.054 0.000 1.065 64 F CA 0.392 58.324 58.000 -0.115 0.000 1.411 64 F CB 2.332 41.214 39.000 -0.196 0.000 1.131 64 F HN -0.406 8.059 8.300 0.275 0.000 0.582 65 G N -2.041 106.951 108.800 0.320 0.000 2.143 65 G HA2 -0.336 3.801 3.960 0.134 0.000 0.175 65 G HA3 -0.336 3.731 3.960 0.178 0.000 0.175 65 G C -1.286 173.719 174.900 0.175 0.000 1.004 65 G CA -0.126 45.098 45.100 0.206 0.000 0.671 65 G HN -0.057 8.296 8.290 0.273 0.101 0.512 66 R N -1.879 118.689 120.500 0.112 0.000 2.944 66 R HA 0.727 5.058 4.340 -0.015 0.000 0.233 66 R C -1.443 174.814 176.300 -0.070 0.000 1.346 66 R CA -2.925 53.140 56.100 -0.059 0.000 1.082 66 R CB 1.421 31.523 30.300 -0.330 0.000 1.434 66 R HN -0.534 7.819 8.270 0.138 0.000 0.510 67 D N -0.581 119.750 120.400 -0.114 0.000 2.225 67 D HA 0.265 4.874 4.640 -0.053 0.000 0.249 67 D C -0.361 175.840 176.300 -0.164 0.000 1.052 67 D CA -0.147 53.795 54.000 -0.097 0.000 0.909 67 D CB 1.084 41.836 40.800 -0.080 0.000 1.186 67 D HN -0.267 8.021 8.370 -0.138 0.000 0.431 68 V N 0.439 120.271 119.914 -0.135 0.000 3.049 68 V HA 0.257 4.389 4.120 -0.271 -0.174 0.309 68 V C -1.443 174.591 176.094 -0.101 0.000 1.148 68 V CA -1.626 60.548 62.300 -0.209 0.000 0.990 68 V CB 4.882 36.498 31.823 -0.346 0.000 1.039 68 V HN 0.125 8.272 8.190 -0.072 0.000 0.430 69 E N 0.552 120.689 120.200 -0.104 0.000 2.347 69 E HA 0.246 4.589 4.350 -0.011 0.000 0.285 69 E C -1.556 175.026 176.600 -0.029 0.000 0.925 69 E CA -2.105 54.270 56.400 -0.043 0.000 0.779 69 E CB 2.625 32.298 29.700 -0.045 0.000 1.233 69 E HN 0.126 8.317 8.360 -0.158 0.074 0.414 70 I N 4.414 124.991 120.570 0.012 0.000 2.494 70 I HA -0.221 4.046 4.170 0.030 -0.080 0.289 70 I C -0.250 175.869 176.117 0.002 0.000 1.106 70 I CA 1.355 62.670 61.300 0.025 0.000 1.369 70 I CB -1.331 36.701 38.000 0.053 0.000 1.410 70 I HN 0.500 8.725 8.210 0.025 0.000 0.523 71 V N 8.598 128.504 119.914 -0.012 0.000 5.444 71 V HA 0.061 4.170 4.120 -0.018 0.000 0.274 71 V C -0.604 175.482 176.094 -0.015 0.000 1.471 71 V CA -0.700 61.586 62.300 -0.023 0.000 0.701 71 V CB 0.891 32.687 31.823 -0.045 0.000 1.362 71 V HN 0.877 8.879 8.190 -0.016 0.178 0.406 72 S N -0.928 114.757 115.700 -0.025 0.000 4.138 72 S HA -0.297 4.160 4.470 -0.023 0.000 0.574 72 S C -0.942 173.656 174.600 -0.004 0.000 1.895 72 S CA 1.960 60.150 58.200 -0.017 0.000 4.239 72 S CB -0.153 63.038 63.200 -0.014 0.000 0.264 72 S HN 0.028 8.316 8.310 -0.036 0.000 0.489 73 G N 0.953 109.757 108.800 0.007 0.000 2.824 73 G HA2 0.417 4.382 3.960 0.009 0.000 0.288 73 G HA3 0.417 4.384 3.960 0.011 0.000 0.288 73 G C -0.643 174.269 174.900 0.021 0.000 1.554 73 G CA -0.063 45.044 45.100 0.012 0.000 1.107 73 G HN -0.250 8.048 8.290 0.013 0.000 0.566 74 Q N 5.549 125.362 119.800 0.022 0.000 2.297 74 Q HA -0.361 4.001 4.340 0.036 0.000 0.204 74 Q C 1.197 177.213 176.000 0.027 0.000 0.962 74 Q CA 2.254 58.075 55.803 0.030 0.000 0.879 74 Q CB -0.693 28.064 28.738 0.032 0.000 0.947 74 Q HN 0.478 8.759 8.270 0.018 0.000 0.462 75 K N 0.923 121.336 120.400 0.021 0.000 2.113 75 K HA -0.232 4.099 4.320 0.018 0.000 0.208 75 K C 1.157 177.769 176.600 0.020 0.000 1.047 75 K CA 2.294 58.592 56.287 0.018 0.000 0.928 75 K CB -0.492 32.016 32.500 0.014 0.000 0.716 75 K HN 0.248 8.477 8.250 0.018 0.032 0.446 76 S N -2.833 112.881 115.700 0.022 0.000 2.583 76 S HA 0.236 4.719 4.470 0.022 0.000 0.239 76 S C -0.575 174.045 174.600 0.032 0.000 0.966 76 S CA -1.296 56.919 58.200 0.025 0.000 0.973 76 S CB 0.285 63.498 63.200 0.023 0.000 0.794 76 S HN -0.607 7.712 8.310 0.023 0.004 0.463 77 R N -1.468 119.053 120.500 0.035 0.000 2.248 77 R HA -0.529 3.888 4.340 0.042 -0.052 0.154 77 R C -1.511 174.821 176.300 0.053 0.000 0.881 77 R CA 3.163 59.289 56.100 0.043 0.000 1.877 77 R CB -2.073 28.252 30.300 0.042 0.000 0.832 77 R HN 0.577 8.639 8.270 0.032 0.227 0.665 78 Q N 3.101 122.934 119.800 0.054 0.000 2.286 78 Q HA -0.116 4.274 4.340 0.084 0.000 0.265 78 Q C -0.732 175.302 176.000 0.057 0.000 1.080 78 Q CA 1.430 57.275 55.803 0.070 0.000 0.906 78 Q CB 0.425 29.209 28.738 0.076 0.000 1.227 78 Q HN 0.078 8.262 8.270 0.047 0.114 0.409 79 K N 4.397 124.831 120.400 0.057 0.000 2.175 79 K HA 0.481 4.873 4.320 0.021 -0.059 0.257 79 K C -1.512 175.093 176.600 0.008 0.000 1.026 79 K CA -2.369 53.936 56.287 0.030 0.000 0.866 79 K CB 2.317 34.835 32.500 0.030 0.000 1.474 79 K HN -0.095 8.199 8.250 0.072 0.000 0.442 80 T N 0.863 115.405 114.554 -0.020 0.000 2.841 80 T HA 0.448 4.833 4.350 -0.080 -0.084 0.285 80 T C -1.021 173.652 174.700 -0.044 0.000 0.991 80 T CA -0.620 61.442 62.100 -0.064 0.000 0.966 80 T CB 1.423 70.228 68.868 -0.106 0.000 0.962 80 T HN -0.001 8.129 8.240 -0.015 0.101 0.438 81 I N 4.681 125.231 120.570 -0.034 0.000 2.363 81 I HA 0.498 4.838 4.170 -0.029 -0.187 0.292 81 I C -1.749 174.290 176.117 -0.130 0.000 1.075 81 I CA -1.097 60.175 61.300 -0.046 0.000 1.333 81 I CB 0.247 38.270 38.000 0.037 0.000 1.415 81 I HN 1.197 9.316 8.210 -0.028 0.075 0.502 82 R N 9.043 129.465 120.500 -0.130 0.000 2.207 82 R HA 0.402 4.761 4.340 -0.149 -0.109 0.334 82 R C -1.202 174.989 176.300 -0.181 0.000 1.013 82 R CA -1.149 54.866 56.100 -0.142 0.000 0.858 82 R CB 1.756 31.994 30.300 -0.103 0.000 1.094 82 R HN 1.240 9.320 8.270 -0.101 0.130 0.457 83 I N 6.829 127.275 120.570 -0.207 0.000 2.353 83 I HA 0.291 4.501 4.170 -0.261 -0.197 0.293 83 I C -1.289 174.720 176.117 -0.181 0.000 0.992 83 I CA -0.978 60.177 61.300 -0.241 0.000 1.268 83 I CB 1.306 39.127 38.000 -0.299 0.000 1.387 83 I HN 1.325 9.300 8.210 -0.191 0.120 0.478 84 Q N 7.259 126.962 119.800 -0.163 0.000 2.256 84 Q HA 0.052 4.459 4.340 -0.112 -0.133 0.257 84 Q C 0.326 176.251 176.000 -0.126 0.000 0.936 84 Q CA -0.452 55.279 55.803 -0.121 0.000 0.903 84 Q CB 2.155 30.840 28.738 -0.089 0.000 1.263 84 Q HN 0.110 8.143 8.270 -0.170 0.135 0.440 85 G N 5.127 113.865 108.800 -0.103 0.000 2.179 85 G HA2 -0.390 3.542 3.960 -0.065 0.000 0.260 85 G HA3 -0.390 3.523 3.960 -0.079 0.000 0.260 85 G C -1.443 173.384 174.900 -0.122 0.000 0.977 85 G CA 0.960 46.007 45.100 -0.089 0.000 0.641 85 G HN 0.302 8.757 8.290 -0.089 -0.219 0.533 86 M N -0.287 119.207 119.600 -0.177 0.000 2.762 86 M HA 0.221 4.575 4.480 -0.210 0.000 0.306 86 M C -1.975 174.239 176.300 -0.143 0.000 1.223 86 M CA -1.140 54.022 55.300 -0.230 0.000 0.896 86 M CB 2.718 35.072 32.600 -0.409 0.000 1.684 86 M HN -0.934 7.168 8.290 -0.175 0.083 0.491 87 G N -2.859 105.877 108.800 -0.107 0.000 3.247 87 G HA2 0.360 4.277 3.960 -0.072 0.000 0.226 87 G HA3 0.360 4.300 3.960 -0.033 0.000 0.226 87 G C -0.721 174.164 174.900 -0.025 0.000 1.220 87 G CA -0.947 44.118 45.100 -0.058 0.000 0.875 87 G HN -0.127 8.094 8.290 -0.115 0.000 0.606 88 R N -0.071 120.425 120.500 -0.007 0.000 2.052 88 R HA -0.122 4.204 4.340 -0.022 0.000 0.224 88 R C 1.395 177.755 176.300 0.101 0.000 1.149 88 R CA 3.712 59.820 56.100 0.013 0.000 0.962 88 R CB 0.017 30.310 30.300 -0.012 0.000 0.856 88 R HN 0.225 8.488 8.270 -0.011 0.000 0.433 89 D N -1.109 119.342 120.400 0.084 0.000 2.158 89 D HA -0.305 4.406 4.640 0.118 0.000 0.197 89 D C 2.353 178.752 176.300 0.166 0.000 0.995 89 D CA 4.277 58.344 54.000 0.113 0.000 0.846 89 D CB -1.051 39.798 40.800 0.082 0.000 0.941 89 D HN 0.266 8.668 8.370 0.053 0.000 0.456 90 L N -1.868 119.449 121.223 0.158 0.000 1.943 90 L HA -0.370 4.163 4.340 0.322 0.000 0.215 90 L C 1.810 178.870 176.870 0.317 0.000 1.074 90 L CA 2.799 57.783 54.840 0.240 0.000 0.759 90 L CB -0.724 41.367 42.059 0.054 0.000 0.888 90 L HN -0.438 7.849 8.230 0.102 0.005 0.433 91 F N -0.185 119.781 119.950 0.025 0.000 2.120 91 F HA -0.380 4.148 4.527 0.001 0.000 0.300 91 F C 2.256 178.166 175.800 0.183 0.000 1.095 91 F CA 3.086 61.120 58.000 0.057 0.000 1.249 91 F CB -0.014 38.995 39.000 0.015 0.000 0.995 91 F HN -0.845 7.591 8.300 0.227 0.000 0.480 92 L N -0.428 121.110 121.223 0.525 0.000 2.027 92 L HA -0.556 4.076 4.340 0.486 0.000 0.206 92 L C 1.875 178.895 176.870 0.249 0.000 1.074 92 L CA 3.184 58.258 54.840 0.390 0.000 0.745 92 L CB -0.312 41.912 42.059 0.274 0.000 0.898 92 L HN 0.706 9.206 8.230 0.446 -0.002 0.433 93 K N 0.160 120.685 120.400 0.209 0.000 2.034 93 K HA -0.410 3.986 4.320 0.126 0.000 0.214 93 K C 2.433 179.109 176.600 0.127 0.000 1.051 93 K CA 3.699 60.074 56.287 0.146 0.000 0.931 93 K CB -0.364 32.214 32.500 0.129 0.000 0.715 93 K HN 0.580 8.748 8.250 0.224 0.216 0.446 94 L N -1.554 119.735 121.223 0.110 0.000 2.042 94 L HA -0.349 3.981 4.340 -0.017 0.000 0.210 94 L C 1.943 179.051 176.870 0.396 0.000 1.076 94 L CA 3.344 58.213 54.840 0.048 0.000 0.749 94 L CB -0.121 41.706 42.059 -0.387 0.000 0.893 94 L HN 0.043 8.370 8.230 0.160 0.000 0.432 95 V N 0.320 120.522 119.914 0.480 0.000 2.343 95 V HA -0.494 3.911 4.120 0.475 0.000 0.247 95 V C 2.776 179.061 176.094 0.317 0.000 1.051 95 V CA 4.831 67.379 62.300 0.414 0.000 1.036 95 V CB -0.202 31.739 31.823 0.196 0.000 0.654 95 V HN 0.017 8.327 8.190 0.333 0.080 0.451 96 S N -0.141 115.698 115.700 0.232 0.000 2.406 96 S HA -0.264 4.390 4.470 0.182 -0.075 0.228 96 S C 2.254 176.939 174.600 0.142 0.000 1.020 96 S CA 3.179 61.483 58.200 0.173 0.000 0.965 96 S CB -0.494 62.786 63.200 0.133 0.000 0.798 96 S HN 0.756 8.990 8.310 0.220 0.208 0.488 97 E N 1.402 121.685 120.200 0.139 0.000 2.033 97 E HA -0.165 4.224 4.350 0.065 0.000 0.189 97 E C 1.773 178.435 176.600 0.104 0.000 0.979 97 E CA 2.824 59.277 56.400 0.089 0.000 0.802 97 E CB 0.428 30.152 29.700 0.040 0.000 0.763 97 E HN 0.305 8.528 8.360 0.160 0.233 0.449 98 K N -2.229 118.281 120.400 0.184 0.000 2.063 98 K HA -0.120 4.252 4.320 0.087 0.000 0.204 98 K C 2.036 178.701 176.600 0.107 0.000 1.039 98 K CA 2.142 58.528 56.287 0.164 0.000 0.957 98 K CB 0.609 33.288 32.500 0.299 0.000 0.764 98 K HN 0.515 8.779 8.250 0.266 0.146 0.447 99 F N -1.053 118.908 119.950 0.018 0.000 2.604 99 F HA -0.147 4.341 4.527 -0.066 0.000 0.298 99 F C 0.865 176.668 175.800 0.005 0.000 1.131 99 F CA 1.638 59.618 58.000 -0.033 0.000 1.457 99 F CB 0.656 39.617 39.000 -0.063 0.000 1.095 99 F HN -0.851 7.616 8.300 0.419 0.084 0.574 100 G N -1.903 107.003 108.800 0.176 0.000 2.269 100 G HA2 -0.378 3.982 3.960 0.102 0.000 0.277 100 G HA3 -0.378 3.621 3.960 0.066 0.000 0.277 100 G C -0.955 174.031 174.900 0.143 0.000 1.008 100 G CA 0.719 45.889 45.100 0.116 0.000 0.774 100 G HN -0.370 7.896 8.290 0.183 0.134 0.511 101 L N -1.301 120.051 121.223 0.215 0.000 2.362 101 L HA 0.258 4.683 4.340 0.141 0.000 0.271 101 L C -1.217 175.744 176.870 0.152 0.000 1.002 101 L CA -1.138 53.815 54.840 0.187 0.000 0.818 101 L CB 2.968 45.182 42.059 0.257 0.000 1.298 101 L HN -0.517 7.738 8.230 0.282 0.144 0.420 102 E N 2.220 122.490 120.200 0.116 0.000 2.256 102 E HA 0.165 4.592 4.350 0.129 0.000 0.267 102 E C -1.631 175.024 176.600 0.091 0.000 0.892 102 E CA -1.507 54.958 56.400 0.107 0.000 0.775 102 E CB 3.558 33.311 29.700 0.088 0.000 1.207 102 E HN 0.132 8.553 8.360 0.102 0.000 0.420 103 I N 2.925 123.552 120.570 0.094 0.000 2.354 103 I HA 0.179 4.388 4.170 0.065 0.000 0.286 103 I C -2.111 174.041 176.117 0.059 0.000 1.007 103 I CA -3.397 57.948 61.300 0.075 0.000 1.167 103 I CB 0.332 38.381 38.000 0.081 0.000 1.320 103 I HN 0.223 8.499 8.210 0.110 0.000 0.458 104 P HA 0.000 4.444 4.420 0.039 0.000 0.216 104 P CA 0.000 63.123 63.100 0.038 0.000 0.800 104 P CB 0.000 31.720 31.700 0.033 0.000 0.726