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 1u37_1_A DATA FIRST_RESID 17 DATA SEQUENCE EFKDVFIEKQ KGEILGVVIV ESGWGSILPT VIIANMMHGG PAEKSGKLNI DATA SEQUENCE GDQIMSINGT SLVGLPLSTC QSIIKGLKNQ SRVKLNIVR 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 17 E HA 0.000 4.431 4.350 0.134 0.000 0.291 17 E C 0.000 176.735 176.600 0.225 0.000 1.382 17 E CA 0.000 56.490 56.400 0.149 0.000 0.976 17 E CB 0.000 29.750 29.700 0.083 0.000 0.812 18 F N 2.544 122.498 119.950 0.006 0.000 2.506 18 F HA 0.215 4.947 4.527 0.013 -0.198 0.351 18 F C 0.798 176.603 175.800 0.008 0.000 1.136 18 F CA -0.128 57.877 58.000 0.007 0.000 1.298 18 F CB 0.889 39.890 39.000 0.001 0.000 1.145 18 F HN 0.369 8.919 8.300 0.417 0.000 0.593 19 K N 3.084 123.500 120.400 0.027 0.000 2.637 19 K HA 0.189 4.545 4.320 0.061 0.000 0.248 19 K C -1.837 174.755 176.600 -0.014 0.000 0.971 19 K CA -0.785 55.514 56.287 0.021 0.000 0.858 19 K CB 3.021 35.525 32.500 0.005 0.000 1.170 19 K HN 0.116 8.275 8.250 -0.151 0.000 0.443 20 D N 6.702 127.107 120.400 0.009 0.000 2.545 20 D HA -0.049 4.561 4.640 -0.050 0.000 0.227 20 D C -0.740 175.546 176.300 -0.023 0.000 1.150 20 D CA 0.499 54.480 54.000 -0.031 0.000 1.046 20 D CB -0.953 39.819 40.800 -0.047 0.000 1.098 20 D HN 0.294 8.685 8.370 0.034 0.000 0.502 21 V N 1.613 121.520 119.914 -0.010 0.000 2.485 21 V HA -0.277 3.885 4.120 0.069 0.000 0.287 21 V C -1.393 174.772 176.094 0.119 0.000 1.022 21 V CA 1.238 63.566 62.300 0.047 0.000 1.067 21 V CB 0.089 31.929 31.823 0.028 0.000 0.967 21 V HN -0.110 8.026 8.190 -0.034 0.033 0.479 22 F N 9.434 129.384 119.950 -0.000 0.000 2.366 22 F HA 0.499 5.256 4.527 -0.001 -0.230 0.366 22 F C -0.892 174.908 175.800 -0.000 0.000 1.096 22 F CA -3.454 54.547 58.000 0.001 0.000 1.060 22 F CB 1.438 40.440 39.000 0.005 0.000 1.282 22 F HN 0.008 8.451 8.300 0.239 0.000 0.450 23 I N 7.597 128.305 120.570 0.229 0.000 2.307 23 I HA 0.114 4.304 4.170 0.033 0.000 0.287 23 I C -1.035 175.063 176.117 -0.032 0.000 1.054 23 I CA -1.946 59.390 61.300 0.061 0.000 1.218 23 I CB -0.695 37.339 38.000 0.057 0.000 1.398 23 I HN 0.383 8.675 8.210 0.321 0.111 0.475 24 E N 9.225 129.348 120.200 -0.128 0.000 2.227 24 E HA 0.275 4.702 4.350 -0.186 -0.189 0.282 24 E C -0.924 175.622 176.600 -0.091 0.000 1.015 24 E CA -0.349 55.947 56.400 -0.175 0.000 0.823 24 E CB 1.601 31.143 29.700 -0.263 0.000 1.081 24 E HN 0.335 8.626 8.360 -0.115 0.000 0.396 25 K N 2.113 122.471 120.400 -0.071 0.000 2.367 25 K HA 0.284 4.578 4.320 -0.043 0.000 0.272 25 K C -1.745 174.832 176.600 -0.038 0.000 1.046 25 K CA -1.512 54.748 56.287 -0.044 0.000 0.895 25 K CB 1.457 33.941 32.500 -0.026 0.000 1.512 25 K HN 0.296 8.360 8.250 -0.078 0.139 0.433 26 Q N 0.071 119.855 119.800 -0.027 0.000 2.261 26 Q HA 0.045 4.370 4.340 -0.026 0.000 0.252 26 Q C -0.717 175.273 176.000 -0.016 0.000 0.915 26 Q CA -0.719 55.071 55.803 -0.022 0.000 0.915 26 Q CB 1.332 30.059 28.738 -0.018 0.000 1.204 26 Q HN 0.309 8.565 8.270 -0.023 0.000 0.421 27 K N 3.136 123.528 120.400 -0.014 0.000 2.504 27 K HA -0.544 3.771 4.320 -0.007 0.000 0.278 27 K C 0.718 177.313 176.600 -0.007 0.000 1.025 27 K CA 1.789 58.071 56.287 -0.009 0.000 1.093 27 K CB -0.499 31.997 32.500 -0.007 0.000 0.873 27 K HN 0.403 8.644 8.250 -0.016 0.000 0.483 28 G N 4.324 113.121 108.800 -0.005 0.000 2.144 28 G HA2 -0.408 3.550 3.960 -0.004 0.000 0.218 28 G HA3 -0.408 3.549 3.960 -0.005 0.000 0.218 28 G C -1.271 173.626 174.900 -0.006 0.000 0.988 28 G CA -0.122 44.975 45.100 -0.005 0.000 0.659 28 G HN 0.659 8.911 8.290 -0.004 0.035 0.522 29 E N -1.014 119.182 120.200 -0.007 0.000 2.234 29 E HA 0.380 4.726 4.350 -0.007 0.000 0.266 29 E C -0.465 176.131 176.600 -0.006 0.000 0.877 29 E CA -1.955 54.440 56.400 -0.007 0.000 0.758 29 E CB 3.200 32.895 29.700 -0.009 0.000 1.170 29 E HN 0.218 8.487 8.360 -0.007 0.087 0.415 30 I N -0.307 120.260 120.570 -0.007 0.000 2.662 30 I HA 0.070 4.425 4.170 -0.004 -0.187 0.291 30 I C 0.072 176.185 176.117 -0.006 0.000 1.046 30 I CA -0.467 60.829 61.300 -0.006 0.000 1.361 30 I CB 0.965 38.959 38.000 -0.009 0.000 1.429 30 I HN 0.243 8.449 8.210 -0.007 0.000 0.558 31 L N 3.410 124.631 121.223 -0.004 0.000 1.997 31 L HA -0.359 3.982 4.340 0.001 0.000 0.216 31 L C 1.031 177.896 176.870 -0.009 0.000 1.074 31 L CA 2.578 57.417 54.840 -0.002 0.000 0.763 31 L CB 0.282 42.342 42.059 0.002 0.000 0.890 31 L HN 0.513 8.742 8.230 -0.002 0.000 0.434 32 G N -6.454 102.337 108.800 -0.015 0.000 2.138 32 G HA2 -0.287 3.658 3.960 -0.025 0.000 0.193 32 G HA3 -0.287 3.660 3.960 -0.021 0.000 0.193 32 G C -1.352 173.528 174.900 -0.034 0.000 0.998 32 G CA -0.226 44.859 45.100 -0.023 0.000 0.668 32 G HN 0.148 8.429 8.290 -0.015 0.000 0.516 33 V N -3.831 116.064 119.914 -0.031 0.000 2.483 33 V HA 0.497 4.705 4.120 -0.049 -0.117 0.295 33 V C -1.197 174.871 176.094 -0.043 0.000 1.035 33 V CA -2.654 59.623 62.300 -0.039 0.000 0.896 33 V CB 2.287 34.092 31.823 -0.030 0.000 0.986 33 V HN -0.737 7.439 8.190 -0.023 0.000 0.447 34 V N 7.095 126.976 119.914 -0.054 0.000 2.284 34 V HA 0.294 4.385 4.120 -0.049 0.000 0.274 34 V C -1.326 174.728 176.094 -0.066 0.000 1.023 34 V CA -1.708 60.558 62.300 -0.056 0.000 0.808 34 V CB -0.367 31.421 31.823 -0.059 0.000 1.035 34 V HN 0.849 8.892 8.190 -0.061 0.110 0.445 35 I N 5.272 125.804 120.570 -0.063 0.000 2.488 35 I HA 0.756 5.074 4.170 -0.092 -0.204 0.299 35 I C -0.216 175.850 176.117 -0.085 0.000 0.984 35 I CA -2.970 58.283 61.300 -0.079 0.000 1.250 35 I CB 1.246 39.205 38.000 -0.069 0.000 1.389 35 I HN -0.025 8.153 8.210 -0.054 0.000 0.488 36 V N -0.669 119.176 119.914 -0.114 0.000 2.960 36 V HA 0.438 4.506 4.120 -0.087 0.000 0.315 36 V C -1.195 174.820 176.094 -0.131 0.000 1.087 36 V CA -3.242 58.990 62.300 -0.114 0.000 0.982 36 V CB 3.465 35.214 31.823 -0.123 0.000 1.039 36 V HN 0.423 8.471 8.190 -0.140 0.057 0.437 37 E N 2.883 123.020 120.200 -0.104 0.000 2.311 37 E HA -0.260 4.043 4.350 -0.079 0.000 0.247 37 E C -0.242 176.272 176.600 -0.144 0.000 1.215 37 E CA 0.749 57.093 56.400 -0.094 0.000 0.957 37 E CB -0.960 28.704 29.700 -0.061 0.000 1.020 37 E HN 0.226 8.534 8.360 -0.086 0.000 0.461 38 S N 3.456 119.044 115.700 -0.187 0.000 2.546 38 S HA -0.094 4.062 4.470 -0.523 0.000 0.290 38 S C 0.128 174.637 174.600 -0.151 0.000 1.262 38 S CA 0.652 58.652 58.200 -0.334 0.000 1.083 38 S CB 0.526 63.533 63.200 -0.321 0.000 0.859 38 S HN -0.316 7.981 8.310 -0.146 -0.074 0.495 39 G N 3.716 112.424 108.800 -0.154 0.000 3.829 39 G HA2 0.111 4.123 3.960 0.087 0.000 0.279 39 G HA3 0.111 4.076 3.960 0.009 0.000 0.279 39 G C -0.828 174.188 174.900 0.193 0.000 1.008 39 G CA -0.418 44.706 45.100 0.041 0.000 0.840 39 G HN 0.433 8.537 8.290 -0.310 0.000 0.474 40 W N -0.180 121.121 121.300 0.001 0.000 1.741 40 W HA 0.092 4.753 4.660 0.002 0.000 0.363 40 W C 0.321 176.843 176.519 0.004 0.000 1.564 40 W CA -3.275 54.072 57.345 0.002 0.000 1.688 40 W CB -0.157 29.305 29.460 0.002 0.000 1.382 40 W HN -0.605 7.555 8.180 -0.033 0.000 0.725 41 G N 1.549 110.453 108.800 0.174 0.000 3.515 41 G HA2 -0.025 3.966 3.960 0.051 0.000 0.288 41 G HA3 -0.025 3.942 3.960 0.011 0.000 0.288 41 G C -1.424 173.375 174.900 -0.168 0.000 1.012 41 G CA -0.171 44.936 45.100 0.012 0.000 1.689 41 G HN 0.078 8.488 8.290 0.200 0.000 0.572 42 S N 1.754 117.292 115.700 -0.270 0.000 2.586 42 S HA 0.028 4.358 4.470 -0.233 0.000 0.277 42 S C -1.085 173.359 174.600 -0.260 0.000 1.131 42 S CA 0.064 58.033 58.200 -0.385 0.000 0.848 42 S CB 1.238 64.008 63.200 -0.716 0.000 1.091 42 S HN -0.560 7.628 8.310 -0.128 0.045 0.453 43 I N -1.516 118.968 120.570 -0.143 0.000 7.292 43 I HA -0.397 3.772 4.170 -0.001 0.000 0.126 43 I C -1.533 174.620 176.117 0.059 0.000 1.519 43 I CA 0.988 62.279 61.300 -0.015 0.000 2.398 43 I CB -0.505 37.511 38.000 0.027 0.000 3.030 43 I HN 0.232 8.351 8.210 -0.151 0.000 0.266 44 L N -2.953 118.331 121.223 0.101 0.000 2.260 44 L HA 0.473 4.867 4.340 0.089 0.000 0.289 44 L C -1.721 175.234 176.870 0.142 0.000 1.057 44 L CA -2.696 52.208 54.840 0.106 0.000 0.811 44 L CB -0.476 41.637 42.059 0.090 0.000 1.184 44 L HN 0.070 8.365 8.230 0.109 0.000 0.429 45 P HA 0.093 4.689 4.420 0.207 -0.051 0.261 45 P C -0.971 176.378 177.300 0.082 0.000 1.173 45 P CA 0.239 63.424 63.100 0.143 0.000 0.760 45 P CB 0.414 32.179 31.700 0.108 0.000 0.783 46 T N 0.943 115.530 114.554 0.055 0.000 3.824 46 T HA 0.075 4.434 4.350 0.015 0.000 0.274 46 T C -2.058 172.630 174.700 -0.020 0.000 0.906 46 T CA 0.643 62.755 62.100 0.019 0.000 1.170 46 T CB 1.554 70.439 68.868 0.028 0.000 1.047 46 T HN 0.960 9.234 8.240 0.056 0.000 0.421 47 V N -3.884 116.009 119.914 -0.035 0.000 3.225 47 V HA 0.648 4.920 4.120 -0.098 -0.211 0.293 47 V C -2.574 173.446 176.094 -0.123 0.000 1.405 47 V CA -1.450 60.803 62.300 -0.079 0.000 1.038 47 V CB 3.645 35.434 31.823 -0.057 0.000 1.123 47 V HN -0.717 7.471 8.190 -0.003 0.000 0.447 48 I N -1.816 118.650 120.570 -0.174 0.000 2.500 48 I HA 0.403 4.612 4.170 -0.184 -0.150 0.286 48 I C 0.004 176.029 176.117 -0.154 0.000 1.063 48 I CA -1.181 59.982 61.300 -0.228 0.000 1.062 48 I CB 2.881 40.618 38.000 -0.439 0.000 1.223 48 I HN 0.138 8.276 8.210 -0.154 -0.020 0.435 49 I N 7.399 127.908 120.570 -0.102 0.000 2.906 49 I HA -0.222 4.014 4.170 -0.074 -0.110 0.312 49 I C 0.141 176.207 176.117 -0.086 0.000 1.169 49 I CA 1.254 62.508 61.300 -0.076 0.000 2.267 49 I CB -2.393 35.579 38.000 -0.046 0.000 1.624 49 I HN 0.709 8.871 8.210 -0.082 0.000 1.067 50 A N 8.316 131.073 122.820 -0.105 0.000 1.940 50 A HA -0.245 4.010 4.320 -0.109 0.000 0.219 50 A C -0.184 177.351 177.584 -0.081 0.000 1.176 50 A CA 2.272 54.249 52.037 -0.100 0.000 0.631 50 A CB 0.137 19.075 19.000 -0.103 0.000 0.814 50 A HN 0.917 8.958 8.150 -0.112 0.042 0.446 51 N N -5.793 112.857 118.700 -0.083 0.000 2.509 51 N HA 0.206 4.882 4.740 -0.107 0.000 0.280 51 N C -2.403 173.046 175.510 -0.101 0.000 1.306 51 N CA -0.430 52.562 53.050 -0.097 0.000 0.782 51 N CB 4.138 42.569 38.487 -0.093 0.000 1.493 51 N HN -0.217 8.103 8.380 -0.080 0.012 0.498 52 M N 1.270 120.785 119.600 -0.143 0.000 2.323 52 M HA 0.268 4.922 4.480 -0.088 -0.227 0.278 52 M C -2.134 174.060 176.300 -0.177 0.000 1.069 52 M CA -0.096 55.130 55.300 -0.122 0.000 0.950 52 M CB 3.207 35.757 32.600 -0.082 0.000 1.879 52 M HN 0.253 8.425 8.290 -0.197 0.000 0.491 53 M N 6.393 125.929 119.600 -0.107 0.000 2.409 53 M HA -0.232 4.187 4.480 -0.102 0.000 0.376 53 M C -0.557 175.720 176.300 -0.038 0.000 1.631 53 M CA 0.790 56.042 55.300 -0.079 0.000 0.987 53 M CB 0.701 33.284 32.600 -0.029 0.000 2.090 53 M HN 0.664 8.797 8.290 -0.075 0.112 0.474 54 H N 6.226 125.293 119.070 -0.004 0.000 3.629 54 H HA -0.371 4.290 4.556 -0.001 -0.105 0.245 54 H C 0.513 175.839 175.328 -0.002 0.000 1.599 54 H CA 0.837 56.883 56.048 -0.002 0.000 1.557 54 H CB -1.479 28.282 29.762 -0.002 0.000 1.823 54 H HN 0.573 8.825 8.280 -0.047 0.000 0.614 55 G N 2.248 111.115 108.800 0.111 0.000 2.367 55 G HA2 -0.229 3.763 3.960 0.054 0.000 0.181 55 G HA3 -0.229 3.766 3.960 0.058 0.000 0.181 55 G C -0.894 174.026 174.900 0.034 0.000 1.000 55 G CA -0.378 44.759 45.100 0.061 0.000 0.693 55 G HN 0.316 8.612 8.290 0.096 0.051 0.480 56 G N 0.505 109.321 108.800 0.026 0.000 2.583 56 G HA2 0.145 4.110 3.960 0.007 0.000 0.275 56 G HA3 0.145 4.106 3.960 0.002 0.000 0.275 56 G C -1.758 173.145 174.900 0.006 0.000 1.342 56 G CA -0.982 44.123 45.100 0.009 0.000 1.030 56 G HN -0.671 7.508 8.290 0.032 0.130 0.520 57 P HA -0.359 4.056 4.420 -0.008 0.000 0.216 57 P C 1.181 178.484 177.300 0.005 0.000 1.157 57 P CA 2.864 65.962 63.100 -0.003 0.000 0.880 57 P CB 0.144 31.841 31.700 -0.005 0.000 0.791 58 A N -3.282 119.542 122.820 0.006 0.000 1.883 58 A HA -0.333 3.997 4.320 0.016 0.000 0.217 58 A C 1.915 179.509 177.584 0.017 0.000 1.186 58 A CA 3.253 55.296 52.037 0.010 0.000 0.624 58 A CB -0.720 18.279 19.000 -0.002 0.000 0.822 58 A HN -0.412 7.738 8.150 0.000 0.000 0.444 59 E N -2.551 117.661 120.200 0.019 0.000 2.208 59 E HA -0.271 4.101 4.350 0.037 0.000 0.193 59 E C 2.113 178.730 176.600 0.028 0.000 0.988 59 E CA 2.173 58.593 56.400 0.034 0.000 0.828 59 E CB -0.166 29.567 29.700 0.055 0.000 0.763 59 E HN 0.036 8.405 8.360 0.014 0.000 0.478 60 K N -1.414 118.997 120.400 0.019 0.000 2.026 60 K HA -0.297 4.030 4.320 0.012 0.000 0.208 60 K C 2.469 179.076 176.600 0.012 0.000 1.048 60 K CA 2.618 58.912 56.287 0.011 0.000 0.929 60 K CB -0.236 32.264 32.500 -0.001 0.000 0.713 60 K HN 0.213 8.243 8.250 0.016 0.230 0.439 61 S N -2.423 113.287 115.700 0.017 0.000 2.400 61 S HA -0.187 4.295 4.470 0.020 0.000 0.232 61 S C 1.039 175.658 174.600 0.031 0.000 1.025 61 S CA 2.243 60.459 58.200 0.027 0.000 0.993 61 S CB 0.274 63.502 63.200 0.047 0.000 0.808 61 S HN -0.500 7.820 8.310 0.017 0.000 0.478 62 G N 0.269 109.086 108.800 0.030 0.000 2.176 62 G HA2 -0.428 3.611 3.960 0.031 0.000 0.252 62 G HA3 -0.428 3.548 3.960 0.028 0.000 0.252 62 G C -0.319 174.601 174.900 0.034 0.000 1.024 62 G CA 0.746 45.864 45.100 0.030 0.000 0.755 62 G HN -0.207 7.965 8.290 0.028 0.134 0.507 63 K N -1.483 118.938 120.400 0.036 0.000 2.353 63 K HA 0.202 4.543 4.320 0.035 0.000 0.206 63 K C 0.122 176.739 176.600 0.030 0.000 1.191 63 K CA 0.559 56.867 56.287 0.035 0.000 0.897 63 K CB 1.235 33.760 32.500 0.041 0.000 1.283 63 K HN -0.537 7.707 8.250 0.036 0.028 0.477 64 L N 1.168 122.406 121.223 0.026 0.000 2.360 64 L HA 0.056 4.632 4.340 0.017 -0.226 0.276 64 L C -1.555 175.328 176.870 0.022 0.000 1.121 64 L CA -0.531 54.320 54.840 0.019 0.000 0.845 64 L CB -0.153 41.912 42.059 0.010 0.000 1.143 64 L HN -0.237 8.011 8.230 0.029 0.000 0.452 65 N N 1.063 119.778 118.700 0.025 0.000 2.504 65 N HA 0.264 5.023 4.740 0.032 0.000 0.280 65 N C -0.471 175.054 175.510 0.025 0.000 1.052 65 N CA -1.783 51.286 53.050 0.031 0.000 0.887 65 N CB 1.786 40.298 38.487 0.042 0.000 1.323 65 N HN -0.103 8.602 8.380 0.025 -0.310 0.509 66 I N 2.382 122.956 120.570 0.007 0.000 3.258 66 I HA -0.646 3.692 4.170 -0.030 -0.187 0.283 66 I C 1.444 177.566 176.117 0.009 0.000 1.046 66 I CA 2.065 63.359 61.300 -0.011 0.000 2.198 66 I CB -1.113 36.875 38.000 -0.021 0.000 1.007 66 I HN 0.690 8.901 8.210 0.002 0.000 0.391 67 G N 5.580 114.376 108.800 -0.006 0.000 2.205 67 G HA2 -0.282 3.653 3.960 -0.041 0.000 0.180 67 G HA3 -0.282 3.717 3.960 0.065 0.000 0.180 67 G C -0.925 174.023 174.900 0.081 0.000 1.004 67 G CA -0.633 44.480 45.100 0.023 0.000 0.670 67 G HN 0.465 8.624 8.290 -0.030 0.112 0.496 68 D N 1.278 121.707 120.400 0.049 0.000 2.390 68 D HA -0.082 4.626 4.640 0.114 0.000 0.249 68 D C -1.036 175.299 176.300 0.058 0.000 1.144 68 D CA 0.812 54.853 54.000 0.068 0.000 0.880 68 D CB 0.592 41.408 40.800 0.027 0.000 1.182 68 D HN -0.695 7.634 8.370 0.019 0.053 0.451 69 Q N 5.562 125.438 119.800 0.127 0.000 2.678 69 Q HA 0.250 4.824 4.340 0.063 -0.197 0.222 69 Q C 0.142 176.149 176.000 0.013 0.000 1.281 69 Q CA -1.376 54.501 55.803 0.123 0.000 0.994 69 Q CB -0.023 28.911 28.738 0.327 0.000 1.452 69 Q HN -0.196 8.172 8.270 0.162 0.000 0.570 70 I N 3.798 124.350 120.570 -0.030 0.000 2.932 70 I HA -0.422 3.687 4.170 -0.101 0.000 0.295 70 I C -1.411 174.656 176.117 -0.084 0.000 1.227 70 I CA 2.403 63.660 61.300 -0.071 0.000 1.429 70 I CB 0.088 38.054 38.000 -0.056 0.000 1.339 70 I HN -0.244 7.919 8.210 -0.027 0.031 0.589 71 M N 4.698 124.214 119.600 -0.141 0.000 2.838 71 M HA 0.150 4.589 4.480 -0.069 0.000 0.251 71 M C -1.487 174.771 176.300 -0.070 0.000 1.393 71 M CA 1.247 56.473 55.300 -0.124 0.000 1.196 71 M CB 3.110 35.555 32.600 -0.259 0.000 1.276 71 M HN 0.326 8.409 8.290 -0.178 0.100 0.541 72 S N -4.039 111.614 115.700 -0.079 0.000 2.565 72 S HA 0.528 5.144 4.470 -0.029 -0.164 0.269 72 S C -1.821 172.754 174.600 -0.041 0.000 1.153 72 S CA -0.203 57.972 58.200 -0.042 0.000 0.835 72 S CB 3.587 66.773 63.200 -0.022 0.000 1.122 72 S HN -0.475 7.767 8.310 -0.114 0.000 0.462 73 I N 0.134 120.690 120.570 -0.024 0.000 2.447 73 I HA 0.086 4.244 4.170 -0.020 0.000 0.287 73 I C -0.290 175.822 176.117 -0.008 0.000 1.023 73 I CA -0.784 60.507 61.300 -0.015 0.000 1.083 73 I CB 1.755 39.751 38.000 -0.007 0.000 1.245 73 I HN 0.109 8.237 8.210 -0.017 0.072 0.434 74 N N 6.586 125.279 118.700 -0.011 0.000 2.678 74 N HA -0.379 4.407 4.740 -0.026 -0.061 0.249 74 N C -0.318 175.184 175.510 -0.012 0.000 1.119 74 N CA 1.631 54.676 53.050 -0.009 0.000 0.718 74 N CB -1.080 37.416 38.487 0.016 0.000 1.060 74 N HN 1.133 9.435 8.380 -0.017 0.067 0.552 75 G N -5.074 103.716 108.800 -0.016 0.000 2.134 75 G HA2 -0.327 3.629 3.960 -0.006 0.000 0.209 75 G HA3 -0.327 3.629 3.960 -0.007 0.000 0.209 75 G C -0.967 173.932 174.900 -0.001 0.000 0.993 75 G CA -0.050 45.046 45.100 -0.008 0.000 0.669 75 G HN -0.007 8.229 8.290 -0.021 0.041 0.519 76 T N 4.123 118.674 114.554 -0.004 0.000 2.947 76 T HA 0.130 4.481 4.350 0.002 0.000 0.337 76 T C -0.464 174.234 174.700 -0.003 0.000 1.139 76 T CA -1.678 60.421 62.100 -0.001 0.000 0.992 76 T CB 0.350 69.216 68.868 -0.002 0.000 1.043 76 T HN -0.339 7.828 8.240 -0.008 0.068 0.498 77 S N 6.126 121.828 115.700 0.004 0.000 2.544 77 S HA -0.236 4.375 4.470 0.004 -0.139 0.290 77 S C 0.549 175.151 174.600 0.002 0.000 1.276 77 S CA 0.715 58.919 58.200 0.007 0.000 1.075 77 S CB -0.094 63.117 63.200 0.019 0.000 0.849 77 S HN 0.554 8.868 8.310 0.007 0.000 0.494 78 L N 2.537 123.758 121.223 -0.004 0.000 2.592 78 L HA 0.122 4.458 4.340 -0.007 0.000 0.227 78 L C 0.327 177.198 176.870 0.002 0.000 1.127 78 L CA -0.090 54.746 54.840 -0.006 0.000 0.884 78 L CB 0.239 42.288 42.059 -0.018 0.000 1.065 78 L HN 0.927 9.031 8.230 -0.008 0.121 0.457 79 V N -1.322 118.600 119.914 0.013 0.000 2.488 79 V HA -0.182 3.952 4.120 0.024 0.000 0.277 79 V C 1.289 177.394 176.094 0.020 0.000 1.046 79 V CA 0.897 63.211 62.300 0.023 0.000 0.986 79 V CB -1.061 30.785 31.823 0.039 0.000 0.989 79 V HN -0.609 7.525 8.190 0.014 0.064 0.475 80 G N 7.289 116.100 108.800 0.018 0.000 2.258 80 G HA2 -0.333 3.637 3.960 0.016 0.000 0.233 80 G HA3 -0.333 3.636 3.960 0.015 0.000 0.233 80 G C -1.035 173.870 174.900 0.008 0.000 1.006 80 G CA 0.047 45.156 45.100 0.015 0.000 0.620 80 G HN 0.413 8.715 8.290 0.020 0.000 0.511 81 L N -1.275 119.951 121.223 0.004 0.000 2.325 81 L HA 0.484 4.824 4.340 0.000 0.000 0.279 81 L C -2.176 174.690 176.870 -0.005 0.000 1.054 81 L CA -2.996 51.843 54.840 -0.001 0.000 0.804 81 L CB -0.293 41.765 42.059 -0.002 0.000 1.200 81 L HN -0.805 7.338 8.230 0.005 0.090 0.436 82 P HA -0.008 4.404 4.420 -0.013 0.000 0.280 82 P C 0.253 177.542 177.300 -0.018 0.000 1.278 82 P CA -0.720 62.372 63.100 -0.012 0.000 0.787 82 P CB 0.850 32.543 31.700 -0.011 0.000 1.163 83 L N -1.623 119.585 121.223 -0.023 0.000 2.156 83 L HA -0.164 4.156 4.340 -0.033 0.000 0.208 83 L C 1.582 178.438 176.870 -0.024 0.000 1.095 83 L CA 2.777 57.599 54.840 -0.029 0.000 0.770 83 L CB -0.812 41.225 42.059 -0.035 0.000 0.914 83 L HN 0.402 8.618 8.230 -0.023 0.000 0.439 84 S N -1.896 113.793 115.700 -0.019 0.000 2.370 84 S HA -0.285 4.175 4.470 -0.017 0.000 0.226 84 S C 1.766 176.357 174.600 -0.014 0.000 1.033 84 S CA 3.989 62.179 58.200 -0.016 0.000 1.011 84 S CB -1.338 61.855 63.200 -0.013 0.000 0.852 84 S HN 0.140 8.422 8.310 -0.018 0.017 0.457 85 T N 5.096 119.643 114.554 -0.013 0.000 2.701 85 T HA -0.204 4.141 4.350 -0.009 0.000 0.263 85 T C 2.089 176.781 174.700 -0.013 0.000 1.040 85 T CA 4.433 66.527 62.100 -0.010 0.000 1.147 85 T CB -0.479 68.384 68.868 -0.008 0.000 0.865 85 T HN -0.636 7.589 8.240 -0.013 0.007 0.426 86 C N 1.481 120.771 119.300 -0.017 0.000 2.413 86 C HA -0.448 4.001 4.460 -0.017 0.000 0.276 86 C C 1.978 176.956 174.990 -0.020 0.000 1.236 86 C CA 3.733 62.739 59.018 -0.020 0.000 1.735 86 C CB -1.882 25.842 27.740 -0.027 0.000 2.031 86 C HN -0.573 7.646 8.230 -0.018 0.000 0.474 87 Q N -0.306 119.481 119.800 -0.022 0.000 2.077 87 Q HA -0.358 3.968 4.340 -0.024 0.000 0.206 87 Q C 2.823 178.814 176.000 -0.016 0.000 0.989 87 Q CA 3.162 58.953 55.803 -0.021 0.000 0.853 87 Q CB -0.848 27.876 28.738 -0.022 0.000 0.907 87 Q HN 0.595 8.743 8.270 -0.023 0.108 0.418 88 S N 0.481 116.173 115.700 -0.013 0.000 2.400 88 S HA -0.278 4.186 4.470 -0.010 0.000 0.232 88 S C 2.421 177.016 174.600 -0.008 0.000 1.025 88 S CA 3.779 61.973 58.200 -0.010 0.000 0.993 88 S CB -0.693 62.502 63.200 -0.008 0.000 0.808 88 S HN -0.381 7.921 8.310 -0.014 0.000 0.478 89 I N 1.435 122.000 120.570 -0.008 0.000 2.202 89 I HA -0.487 3.681 4.170 -0.003 0.000 0.242 89 I C 1.442 177.555 176.117 -0.005 0.000 1.091 89 I CA 3.590 64.887 61.300 -0.006 0.000 1.368 89 I CB -0.170 37.826 38.000 -0.007 0.000 1.058 89 I HN -0.592 7.478 8.210 -0.011 0.134 0.410 90 I N -1.684 118.880 120.570 -0.010 0.000 2.226 90 I HA -0.504 3.662 4.170 -0.006 0.000 0.245 90 I C 2.786 178.898 176.117 -0.008 0.000 1.100 90 I CA 3.686 64.980 61.300 -0.010 0.000 1.374 90 I CB -0.428 37.562 38.000 -0.017 0.000 1.057 90 I HN -0.230 7.899 8.210 -0.013 0.073 0.413 91 K N 0.091 120.485 120.400 -0.009 0.000 2.097 91 K HA -0.215 4.100 4.320 -0.009 0.000 0.205 91 K C 2.402 179.000 176.600 -0.005 0.000 1.050 91 K CA 3.166 59.448 56.287 -0.008 0.000 0.938 91 K CB -0.226 32.268 32.500 -0.009 0.000 0.718 91 K HN 0.411 8.655 8.250 -0.011 0.000 0.442 92 G N -3.929 104.870 108.800 -0.003 0.000 2.848 92 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.208 92 G HA3 -0.045 3.915 3.960 0.001 0.000 0.208 92 G C 0.038 174.940 174.900 0.003 0.000 1.152 92 G CA 0.339 45.439 45.100 0.000 0.000 0.789 92 G HN -0.154 7.944 8.290 -0.004 0.190 0.531 93 L N -0.370 120.855 121.223 0.004 0.000 2.888 93 L HA 0.097 4.597 4.340 0.013 -0.153 0.237 93 L C -0.612 176.261 176.870 0.005 0.000 1.288 93 L CA -0.622 54.223 54.840 0.008 0.000 1.110 93 L CB -1.317 40.749 42.059 0.011 0.000 1.441 93 L HN -0.662 7.363 8.230 0.001 0.206 0.474 94 K N 0.956 121.357 120.400 0.002 0.000 2.128 94 K HA -0.151 4.331 4.320 -0.002 -0.164 0.202 94 K C -0.752 175.848 176.600 -0.000 0.000 1.050 94 K CA 2.547 58.834 56.287 -0.001 0.000 0.966 94 K CB 0.748 33.246 32.500 -0.002 0.000 0.759 94 K HN -0.119 8.025 8.250 0.002 0.107 0.454 95 N N -4.276 114.425 118.700 0.002 0.000 2.914 95 N HA 0.179 4.987 4.740 -0.001 -0.068 0.304 95 N C -0.923 174.590 175.510 0.006 0.000 1.727 95 N CA -0.926 52.125 53.050 0.002 0.000 0.986 95 N CB -0.761 37.727 38.487 0.001 0.000 1.297 95 N HN -0.058 8.324 8.380 0.003 0.000 0.490 96 Q N -1.463 118.342 119.800 0.009 0.000 2.471 96 Q HA 0.054 4.405 4.340 0.020 0.000 0.241 96 Q C 0.029 176.037 176.000 0.014 0.000 0.886 96 Q CA 0.231 56.045 55.803 0.019 0.000 0.953 96 Q CB 0.971 29.728 28.738 0.032 0.000 1.108 96 Q HN -0.207 8.066 8.270 0.006 0.000 0.575 97 S N -5.334 110.364 115.700 -0.002 0.000 2.044 97 S HA -0.341 4.349 4.470 -0.032 -0.239 0.248 97 S C -1.626 172.941 174.600 -0.056 0.000 1.146 97 S CA 1.853 60.037 58.200 -0.027 0.000 1.370 97 S CB -0.026 63.158 63.200 -0.026 0.000 1.698 97 S HN 0.250 8.559 8.310 -0.002 0.000 0.578 98 R N -3.448 117.046 120.500 -0.011 0.000 2.687 98 R HA 0.456 4.948 4.340 -0.065 -0.191 0.265 98 R C -1.911 174.488 176.300 0.167 0.000 1.048 98 R CA -0.889 55.209 56.100 -0.004 0.000 0.884 98 R CB 2.964 33.157 30.300 -0.177 0.000 1.258 98 R HN -0.654 7.523 8.270 0.025 0.109 0.469 99 V N 1.009 121.075 119.914 0.254 0.000 2.409 99 V HA 0.151 4.371 4.120 0.167 0.000 0.290 99 V C -0.857 175.396 176.094 0.265 0.000 1.017 99 V CA -1.523 60.906 62.300 0.216 0.000 0.841 99 V CB 1.500 33.389 31.823 0.110 0.000 1.003 99 V HN 0.355 8.659 8.190 0.246 0.033 0.426 100 K N 7.973 128.437 120.400 0.107 0.000 2.222 100 K HA 0.192 4.543 4.320 -0.211 -0.157 0.243 100 K C -0.420 176.137 176.600 -0.071 0.000 1.160 100 K CA -0.894 55.315 56.287 -0.131 0.000 1.090 100 K CB -1.449 30.871 32.500 -0.300 0.000 1.694 100 K HN -0.050 8.498 8.250 0.107 -0.234 0.361 101 L N -0.390 120.815 121.223 -0.029 0.000 2.280 101 L HA 0.453 4.870 4.340 -0.046 -0.105 0.287 101 L C -1.828 175.001 176.870 -0.069 0.000 1.023 101 L CA -1.512 53.304 54.840 -0.040 0.000 0.819 101 L CB 1.022 43.069 42.059 -0.020 0.000 1.212 101 L HN 0.328 8.525 8.230 0.011 0.039 0.420 102 N N 4.363 123.004 118.700 -0.099 0.000 2.406 102 N HA 0.441 5.377 4.740 -0.127 -0.272 0.251 102 N C 0.244 175.585 175.510 -0.281 0.000 1.069 102 N CA 0.361 53.313 53.050 -0.163 0.000 0.947 102 N CB 1.283 39.694 38.487 -0.127 0.000 1.111 102 N HN -0.237 8.093 8.380 -0.084 0.000 0.497 103 I N 0.395 120.809 120.570 -0.260 0.000 3.062 103 I HA 0.275 4.405 4.170 -0.249 -0.110 0.318 103 I C -1.872 174.010 176.117 -0.391 0.000 1.026 103 I CA -1.484 59.662 61.300 -0.257 0.000 1.096 103 I CB 2.435 40.367 38.000 -0.114 0.000 1.348 103 I HN 0.395 8.495 8.210 -0.183 0.000 0.543 104 V N -0.129 119.642 119.914 -0.238 0.000 2.448 104 V HA 0.224 4.215 4.120 -0.216 0.000 0.295 104 V C -1.253 174.845 176.094 0.007 0.000 1.025 104 V CA -1.615 60.597 62.300 -0.148 0.000 0.859 104 V CB 1.920 33.704 31.823 -0.065 0.000 0.988 104 V HN 0.222 8.191 8.190 -0.139 0.138 0.431 105 R N 0.000 120.526 120.500 0.043 0.000 2.786 105 R HA 0.000 4.378 4.340 0.063 0.000 0.208 105 R CA 0.000 56.132 56.100 0.054 0.000 0.921 105 R CB 0.000 30.330 30.300 0.049 0.000 0.687 105 R HN 0.000 8.204 8.270 0.069 0.107 0.535