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 1kat_9_W DATA FIRST_RESID 11 DATA SEQUENCE HHEVVKFMDV YQRSYcHPIE TLVDIFQEYP DEIEYIFKPS CVPLMRcGGC DATA SEQUENCE cNDEGLEcVP TEESNITMQI MRIKPHQGQH IGEMSFLQHN KcEcRPKKD 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 11 H HA 0.000 4.570 4.556 0.024 0.000 0.296 11 H C 0.000 175.290 175.328 -0.064 0.000 0.993 11 H CA 0.000 56.039 56.048 -0.016 0.000 1.023 11 H CB 0.000 29.739 29.762 -0.038 0.000 1.292 12 H N 3.169 122.248 119.070 0.015 0.000 2.699 12 H HA 0.177 4.712 4.556 -0.035 0.000 0.256 12 H C -0.718 174.626 175.328 0.026 0.000 1.376 12 H CA 0.904 56.942 56.048 -0.016 0.000 1.549 12 H CB 0.838 30.574 29.762 -0.044 0.000 1.686 12 H HN 0.114 8.493 8.280 0.164 0.000 0.550 13 E N 4.532 124.821 120.200 0.148 0.000 2.014 13 E HA 0.100 4.513 4.350 0.104 0.000 0.275 13 E C -0.763 175.900 176.600 0.106 0.000 0.997 13 E CA -0.560 55.907 56.400 0.111 0.000 0.804 13 E CB 0.105 29.856 29.700 0.085 0.000 1.090 13 E HN 0.093 8.523 8.360 0.116 0.000 0.401 14 V N 5.351 125.325 119.914 0.099 0.000 2.472 14 V HA 0.169 4.344 4.120 0.092 0.000 0.290 14 V C -0.111 176.025 176.094 0.070 0.000 1.037 14 V CA -0.932 61.420 62.300 0.087 0.000 0.908 14 V CB 0.946 32.817 31.823 0.080 0.000 0.985 14 V HN 0.239 8.484 8.190 0.092 0.000 0.454 15 V N 5.455 125.410 119.914 0.067 0.000 2.686 15 V HA -0.037 4.114 4.120 0.052 0.000 0.295 15 V C 0.037 176.176 176.094 0.075 0.000 1.055 15 V CA -0.176 62.160 62.300 0.059 0.000 1.050 15 V CB 0.489 32.339 31.823 0.046 0.000 0.984 15 V HN 0.045 8.277 8.190 0.070 0.000 0.482 16 K N 5.074 125.516 120.400 0.070 0.000 2.350 16 K HA -0.060 4.326 4.320 0.111 0.000 0.279 16 K C 1.133 177.809 176.600 0.126 0.000 1.027 16 K CA 0.187 56.533 56.287 0.097 0.000 0.969 16 K CB 1.327 33.872 32.500 0.075 0.000 0.954 16 K HN 0.301 8.584 8.250 0.055 0.000 0.474 17 F N 6.859 126.824 119.950 0.026 0.000 2.043 17 F HA -0.435 4.120 4.527 0.046 0.000 0.297 17 F C 1.661 177.491 175.800 0.050 0.000 1.121 17 F CA 4.344 62.364 58.000 0.034 0.000 1.199 17 F CB 0.157 39.164 39.000 0.012 0.000 0.968 17 F HN 0.628 9.102 8.300 0.290 0.000 0.478 18 M N -3.621 116.072 119.600 0.155 0.000 2.260 18 M HA -0.362 4.131 4.480 0.021 0.000 0.261 18 M C 1.757 178.058 176.300 0.002 0.000 1.066 18 M CA 2.726 58.059 55.300 0.056 0.000 1.082 18 M CB -1.323 31.331 32.600 0.090 0.000 1.388 18 M HN 0.096 8.553 8.290 0.279 0.000 0.419 19 D N -0.969 119.433 120.400 0.002 0.000 2.213 19 D HA -0.072 4.571 4.640 0.005 0.000 0.205 19 D C 2.147 178.429 176.300 -0.031 0.000 0.961 19 D CA 3.413 57.412 54.000 -0.002 0.000 0.853 19 D CB 0.105 40.913 40.800 0.013 0.000 0.967 19 D HN -0.432 7.806 8.370 0.027 0.148 0.496 20 V N 0.622 120.492 119.914 -0.074 0.000 2.358 20 V HA -0.402 3.685 4.120 -0.055 0.000 0.246 20 V C 1.551 177.581 176.094 -0.107 0.000 1.047 20 V CA 3.626 65.870 62.300 -0.095 0.000 1.035 20 V CB -0.163 31.585 31.823 -0.126 0.000 0.658 20 V HN -0.557 7.484 8.190 -0.086 0.097 0.452 21 Y N 0.164 120.284 120.300 -0.299 0.000 2.263 21 Y HA -0.203 4.235 4.550 -0.188 0.000 0.292 21 Y C 1.897 177.730 175.900 -0.111 0.000 1.130 21 Y CA 3.164 61.121 58.100 -0.240 0.000 1.179 21 Y CB 0.577 38.822 38.460 -0.358 0.000 0.998 21 Y HN -0.412 7.761 8.280 -0.178 0.000 0.532 22 Q N -1.641 118.189 119.800 0.050 0.000 2.167 22 Q HA -0.273 4.077 4.340 0.016 0.000 0.202 22 Q C 1.987 177.963 176.000 -0.040 0.000 0.970 22 Q CA 2.881 58.689 55.803 0.008 0.000 0.855 22 Q CB 0.031 28.779 28.738 0.018 0.000 0.911 22 Q HN -0.527 7.779 8.270 0.060 0.000 0.438 23 R N -4.345 116.131 120.500 -0.040 0.000 2.254 23 R HA -0.042 4.286 4.340 -0.021 0.000 0.195 23 R C 1.038 177.312 176.300 -0.043 0.000 0.957 23 R CA 1.308 57.389 56.100 -0.031 0.000 1.024 23 R CB 0.597 30.886 30.300 -0.019 0.000 0.952 23 R HN -0.413 7.818 8.270 -0.038 0.017 0.484 24 S N -2.463 113.188 115.700 -0.082 0.000 2.483 24 S HA -0.040 4.391 4.470 -0.064 0.000 0.221 24 S C 0.177 174.708 174.600 -0.115 0.000 1.030 24 S CA 0.616 58.759 58.200 -0.094 0.000 0.925 24 S CB 1.504 64.639 63.200 -0.109 0.000 0.795 24 S HN -0.580 7.560 8.310 -0.107 0.106 0.511 25 Y N 4.661 124.763 120.300 -0.329 0.000 2.810 25 Y HA -0.283 4.041 4.550 -0.377 0.000 0.332 25 Y C 0.421 176.239 175.900 -0.135 0.000 1.243 25 Y CA 1.585 59.482 58.100 -0.338 0.000 1.537 25 Y CB 0.196 38.388 38.460 -0.447 0.000 1.265 25 Y HN -0.728 7.463 8.280 -0.148 0.000 0.572 26 c N 9.987 128.173 118.600 -0.689 0.000 2.031 26 c HA -0.320 4.244 4.570 -0.252 -0.146 0.424 26 c C -1.525 172.399 174.090 -0.276 0.000 1.497 26 c CA 0.782 56.828 56.329 -0.472 0.000 1.458 26 c CB -2.573 39.634 42.510 -0.505 0.000 2.692 26 c HN 0.012 7.787 8.230 -0.758 0.000 0.619 27 H N 8.732 127.675 119.070 -0.211 0.000 2.990 27 H HA 0.316 4.809 4.556 -0.106 0.000 0.343 27 H C -2.710 172.584 175.328 -0.057 0.000 1.270 27 H CA -1.616 54.369 56.048 -0.105 0.000 1.118 27 H CB 3.677 33.412 29.762 -0.044 0.000 1.861 27 H HN -0.495 7.768 8.280 -0.028 0.000 0.544 28 P HA 0.027 4.536 4.420 -0.082 -0.139 0.276 28 P C -1.977 175.291 177.300 -0.054 0.000 1.253 28 P CA 0.597 63.618 63.100 -0.132 0.000 0.766 28 P CB -0.029 31.560 31.700 -0.186 0.000 0.845 29 I N 3.515 124.061 120.570 -0.040 0.000 2.769 29 I HA 0.381 4.543 4.170 -0.012 0.000 0.298 29 I C -2.054 174.036 176.117 -0.045 0.000 1.128 29 I CA -2.300 58.984 61.300 -0.026 0.000 1.031 29 I CB 5.030 43.021 38.000 -0.015 0.000 1.235 29 I HN 0.858 8.930 8.210 -0.051 0.108 0.423 30 E N 6.544 126.722 120.200 -0.038 0.000 2.351 30 E HA -0.186 4.130 4.350 -0.057 0.000 0.266 30 E C -1.188 175.379 176.600 -0.056 0.000 1.031 30 E CA 1.472 57.844 56.400 -0.048 0.000 0.911 30 E CB 0.141 29.818 29.700 -0.037 0.000 0.986 30 E HN 0.338 8.683 8.360 -0.025 0.000 0.446 31 T N 8.168 122.678 114.554 -0.074 0.000 2.952 31 T HA 0.307 4.620 4.350 -0.062 0.000 0.305 31 T C -1.641 173.003 174.700 -0.093 0.000 1.064 31 T CA -0.642 61.412 62.100 -0.078 0.000 1.008 31 T CB 2.813 71.630 68.868 -0.086 0.000 1.078 31 T HN 0.474 8.663 8.240 -0.085 0.000 0.459 32 L N 5.297 126.471 121.223 -0.082 0.000 2.326 32 L HA 0.176 4.567 4.340 -0.119 -0.122 0.278 32 L C -0.488 176.322 176.870 -0.099 0.000 1.092 32 L CA -0.026 54.756 54.840 -0.096 0.000 0.810 32 L CB 0.811 42.824 42.059 -0.076 0.000 1.153 32 L HN 0.345 8.535 8.230 -0.066 0.000 0.439 33 V N 3.415 123.248 119.914 -0.135 0.000 2.628 33 V HA 0.215 4.290 4.120 -0.074 0.000 0.306 33 V C -1.506 174.520 176.094 -0.114 0.000 1.045 33 V CA -2.402 59.830 62.300 -0.114 0.000 0.905 33 V CB 2.749 34.495 31.823 -0.129 0.000 0.997 33 V HN 0.938 8.916 8.190 -0.176 0.107 0.436 34 D N 4.696 125.073 120.400 -0.038 0.000 2.350 34 D HA 0.047 4.662 4.640 -0.041 0.000 0.249 34 D C 1.038 177.348 176.300 0.017 0.000 1.119 34 D CA 0.380 54.380 54.000 -0.001 0.000 0.886 34 D CB 1.486 42.338 40.800 0.087 0.000 1.195 34 D HN 0.310 8.673 8.370 -0.012 0.000 0.437 35 I N 3.333 123.870 120.570 -0.055 0.000 2.315 35 I HA -0.484 3.810 4.170 0.206 0.000 0.248 35 I C 1.773 177.966 176.117 0.127 0.000 1.117 35 I CA 3.510 64.812 61.300 0.004 0.000 1.404 35 I CB 0.167 38.005 38.000 -0.270 0.000 1.071 35 I HN 0.210 8.346 8.210 -0.123 0.000 0.419 36 F N -1.318 118.745 119.950 0.189 0.000 2.269 36 F HA -0.203 4.609 4.527 0.257 -0.130 0.301 36 F C 2.159 178.048 175.800 0.149 0.000 1.082 36 F CA 1.904 60.022 58.000 0.196 0.000 1.360 36 F CB -1.013 38.081 39.000 0.158 0.000 1.041 36 F HN 0.060 8.619 8.300 -0.028 -0.275 0.512 37 Q N -2.054 117.914 119.800 0.280 0.000 2.172 37 Q HA -0.248 4.189 4.340 0.161 0.000 0.200 37 Q C 1.357 177.432 176.000 0.125 0.000 0.964 37 Q CA 2.633 58.538 55.803 0.169 0.000 0.855 37 Q CB -0.110 28.695 28.738 0.113 0.000 0.918 37 Q HN -0.572 7.705 8.270 0.250 0.143 0.444 38 E N -2.129 118.159 120.200 0.148 0.000 2.102 38 E HA -0.098 4.235 4.350 -0.029 0.000 0.190 38 E C 0.920 177.425 176.600 -0.158 0.000 0.971 38 E CA 1.173 57.580 56.400 0.012 0.000 0.821 38 E CB 1.583 31.353 29.700 0.116 0.000 0.777 38 E HN -0.570 7.798 8.360 0.218 0.123 0.460 39 Y N -0.430 119.925 120.300 0.091 0.000 2.958 39 Y HA 0.312 4.896 4.550 0.056 0.000 0.336 39 Y C -1.355 174.668 175.900 0.205 0.000 1.160 39 Y CA -2.298 55.858 58.100 0.094 0.000 1.292 39 Y CB -0.238 38.237 38.460 0.025 0.000 1.306 39 Y HN 0.020 8.420 8.280 0.377 0.106 0.547 40 P HA 0.020 4.701 4.420 0.260 -0.105 0.225 40 P C -0.546 176.877 177.300 0.206 0.000 1.156 40 P CA 1.141 64.369 63.100 0.213 0.000 0.787 40 P CB 0.330 32.099 31.700 0.116 0.000 0.802 41 D N -1.898 118.627 120.400 0.210 0.000 2.336 41 D HA 0.123 4.851 4.640 0.147 0.000 0.228 41 D C -1.181 175.274 176.300 0.258 0.000 1.120 41 D CA 0.387 54.500 54.000 0.187 0.000 0.839 41 D CB -0.146 40.739 40.800 0.143 0.000 0.932 41 D HN 0.284 8.743 8.370 0.207 0.036 0.509 42 E N 0.082 120.502 120.200 0.366 0.000 2.580 42 E HA 0.277 4.861 4.350 0.391 0.000 0.248 42 E C -1.503 175.412 176.600 0.524 0.000 1.018 42 E CA -0.594 56.082 56.400 0.459 0.000 0.775 42 E CB 0.639 30.685 29.700 0.578 0.000 1.378 42 E HN -0.676 7.828 8.360 0.399 0.094 0.401 43 I N 0.859 121.617 120.570 0.312 0.000 3.812 43 I HA 0.030 4.500 4.170 0.500 0.000 0.292 43 I C 0.923 177.086 176.117 0.077 0.000 1.206 43 I CA -0.023 61.414 61.300 0.228 0.000 1.370 43 I CB 1.213 39.221 38.000 0.013 0.000 1.328 43 I HN 0.280 8.627 8.210 0.228 0.000 0.453 44 E N -0.063 120.115 120.200 -0.037 0.000 2.267 44 E HA -0.278 3.965 4.350 -0.177 0.000 0.197 44 E C -0.327 176.043 176.600 -0.383 0.000 0.998 44 E CA 1.777 58.036 56.400 -0.235 0.000 0.830 44 E CB -0.424 29.066 29.700 -0.349 0.000 0.751 44 E HN 0.193 8.560 8.360 0.012 0.000 0.491 45 Y N -1.476 118.715 120.300 -0.183 0.000 2.595 45 Y HA 0.046 4.440 4.550 -0.260 0.000 0.336 45 Y C -0.317 175.149 175.900 -0.724 0.000 0.996 45 Y CA -0.825 57.038 58.100 -0.395 0.000 1.260 45 Y CB -0.282 37.922 38.460 -0.427 0.000 1.108 45 Y HN -0.791 7.443 8.280 0.003 0.047 0.509 46 I N 2.938 123.331 120.570 -0.295 0.000 2.668 46 I HA -0.205 3.881 4.170 -0.140 0.000 0.285 46 I C -0.660 175.255 176.117 -0.336 0.000 1.168 46 I CA 0.930 62.092 61.300 -0.229 0.000 1.424 46 I CB 0.192 38.154 38.000 -0.064 0.000 1.377 46 I HN -0.355 7.742 8.210 -0.187 0.000 0.560 47 F N 7.752 127.696 119.950 -0.010 0.000 2.421 47 F HA 0.340 4.988 4.527 -0.031 -0.140 0.337 47 F C 0.202 175.966 175.800 -0.059 0.000 1.105 47 F CA -1.709 56.251 58.000 -0.068 0.000 1.049 47 F CB 1.745 40.641 39.000 -0.174 0.000 1.139 47 F HN 0.077 8.305 8.300 -0.120 0.000 0.479 48 K N 2.674 123.165 120.400 0.152 0.000 2.579 48 K HA 0.482 4.837 4.320 0.059 0.000 0.250 48 K C -2.268 174.363 176.600 0.051 0.000 0.952 48 K CA -2.932 53.399 56.287 0.073 0.000 0.857 48 K CB 2.456 34.986 32.500 0.050 0.000 1.123 48 K HN 0.106 8.469 8.250 0.189 0.000 0.433 49 P HA 0.252 4.681 4.420 0.014 0.000 0.275 49 P C -1.396 175.901 177.300 -0.005 0.000 1.266 49 P CA -0.260 62.841 63.100 0.003 0.000 0.793 49 P CB 0.824 32.508 31.700 -0.026 0.000 1.074 50 S N -4.630 111.059 115.700 -0.018 0.000 2.558 50 S HA -0.032 4.388 4.470 -0.083 0.000 0.217 50 S C -0.761 173.769 174.600 -0.117 0.000 0.975 50 S CA 0.917 59.077 58.200 -0.067 0.000 0.912 50 S CB 0.445 63.641 63.200 -0.007 0.000 0.776 50 S HN 0.145 8.451 8.310 -0.006 0.000 0.526 51 C N -3.339 115.897 119.300 -0.106 0.000 3.080 51 C HA 0.705 5.130 4.460 -0.167 -0.065 0.307 51 C C -1.967 172.901 174.990 -0.204 0.000 1.311 51 C CA -2.813 56.119 59.018 -0.143 0.000 1.533 51 C CB 4.167 31.854 27.740 -0.088 0.000 1.970 51 C HN -0.688 7.441 8.230 -0.083 0.051 0.467 52 V N -5.419 114.317 119.914 -0.297 0.000 2.841 52 V HA 0.651 4.619 4.120 -0.255 0.000 0.310 52 V C -3.056 172.869 176.094 -0.282 0.000 1.090 52 V CA -4.177 57.910 62.300 -0.355 0.000 0.930 52 V CB 2.426 33.837 31.823 -0.688 0.000 1.014 52 V HN 1.153 9.060 8.190 -0.297 0.105 0.425 53 P HA 0.180 4.518 4.420 -0.137 0.000 0.287 53 P C -1.369 175.840 177.300 -0.151 0.000 1.281 53 P CA -0.540 62.471 63.100 -0.148 0.000 0.781 53 P CB 0.215 31.854 31.700 -0.103 0.000 0.903 54 L N 3.422 124.561 121.223 -0.141 0.000 2.409 54 L HA 0.320 4.601 4.340 -0.099 0.000 0.262 54 L C -0.775 176.028 176.870 -0.111 0.000 0.992 54 L CA -1.601 53.165 54.840 -0.122 0.000 0.817 54 L CB 4.564 46.538 42.059 -0.140 0.000 1.350 54 L HN 0.671 8.819 8.230 -0.137 0.000 0.411 55 M N 2.878 122.425 119.600 -0.089 0.000 2.201 55 M HA 0.162 4.719 4.480 -0.082 -0.127 0.345 55 M C -0.532 175.696 176.300 -0.119 0.000 1.352 55 M CA -0.481 54.769 55.300 -0.083 0.000 1.218 55 M CB -2.006 30.562 32.600 -0.053 0.000 1.512 55 M HN 0.546 8.794 8.290 -0.070 0.000 0.447 56 R N 2.011 122.414 120.500 -0.161 0.000 2.939 56 R HA 0.531 4.674 4.340 -0.329 0.000 0.254 56 R C -1.427 174.808 176.300 -0.107 0.000 1.123 56 R CA -3.056 52.882 56.100 -0.270 0.000 1.020 56 R CB 3.944 33.989 30.300 -0.425 0.000 1.206 56 R HN 0.115 8.306 8.270 -0.133 0.000 0.491 57 c N -1.292 117.309 118.600 0.003 0.000 2.435 57 c HA 0.461 5.201 4.570 -0.012 -0.177 0.375 57 c C 0.694 174.780 174.090 -0.007 0.000 1.281 57 c CA -0.736 55.613 56.329 0.033 0.000 1.963 57 c CB -1.305 41.265 42.510 0.100 0.000 2.490 57 c HN -0.127 8.151 8.230 0.079 0.000 0.557 58 G N 3.837 112.619 108.800 -0.031 0.000 2.690 58 G HA2 0.346 4.287 3.960 -0.032 0.000 0.293 58 G HA3 0.346 4.284 3.960 -0.037 0.000 0.293 58 G C -2.291 172.579 174.900 -0.051 0.000 1.399 58 G CA -0.113 44.964 45.100 -0.038 0.000 0.890 58 G HN 0.158 8.429 8.290 -0.032 0.000 0.485 59 G N 0.593 109.362 108.800 -0.052 0.000 2.250 59 G HA2 -0.058 3.872 3.960 -0.050 0.000 0.189 59 G HA3 -0.058 3.996 3.960 -0.082 -0.144 0.189 59 G C -1.416 173.444 174.900 -0.067 0.000 1.298 59 G CA -0.152 44.910 45.100 -0.064 0.000 1.246 59 G HN -0.094 8.171 8.290 -0.041 0.000 0.513 60 C N -2.235 117.012 119.300 -0.088 0.000 3.291 60 C HA 0.540 4.967 4.460 -0.055 0.000 0.316 60 C C -0.910 174.028 174.990 -0.088 0.000 1.391 60 C CA -2.405 56.573 59.018 -0.067 0.000 1.394 60 C CB 1.819 29.539 27.740 -0.033 0.000 1.744 60 C HN -0.117 8.045 8.230 -0.113 0.000 0.461 61 c N -0.315 118.265 118.600 -0.033 0.000 2.464 61 c HA 0.375 4.926 4.570 -0.032 0.000 0.398 61 c C 1.171 175.324 174.090 0.105 0.000 1.451 61 c CA 0.107 56.445 56.329 0.015 0.000 1.986 61 c CB 2.476 44.998 42.510 0.021 0.000 2.004 61 c HN 0.421 8.642 8.230 -0.016 0.000 0.530 62 N N 0.746 119.559 118.700 0.189 0.000 2.300 62 N HA -0.077 4.820 4.740 0.261 0.000 0.179 62 N C -0.382 175.218 175.510 0.150 0.000 1.016 62 N CA 1.753 54.933 53.050 0.218 0.000 0.876 62 N CB 0.245 38.877 38.487 0.243 0.000 0.979 62 N HN 0.204 8.711 8.380 0.212 0.000 0.432 63 D N -3.987 116.478 120.400 0.108 0.000 2.533 63 D HA 0.198 4.888 4.640 0.082 0.000 0.247 63 D C 0.438 176.772 176.300 0.058 0.000 1.056 63 D CA -1.233 52.814 54.000 0.079 0.000 1.054 63 D CB 1.695 42.535 40.800 0.068 0.000 1.400 63 D HN -0.586 7.847 8.370 0.105 0.000 0.533 64 E N 0.971 121.199 120.200 0.047 0.000 2.152 64 E HA -0.128 4.242 4.350 0.034 0.000 0.192 64 E C 1.002 177.620 176.600 0.029 0.000 0.983 64 E CA 2.010 58.431 56.400 0.035 0.000 0.818 64 E CB 0.193 29.912 29.700 0.032 0.000 0.758 64 E HN 0.496 8.885 8.360 0.048 0.000 0.467 65 G N -3.140 105.678 108.800 0.030 0.000 2.956 65 G HA2 -0.036 3.937 3.960 0.020 0.000 0.207 65 G HA3 -0.036 3.939 3.960 0.025 0.000 0.207 65 G C -1.420 173.495 174.900 0.024 0.000 1.162 65 G CA -0.153 44.962 45.100 0.025 0.000 0.796 65 G HN -0.473 8.013 8.290 0.035 -0.174 0.527 66 L N -1.901 119.339 121.223 0.028 0.000 2.397 66 L HA 0.641 5.143 4.340 0.023 -0.149 0.266 66 L C -0.726 176.151 176.870 0.011 0.000 1.040 66 L CA -1.273 53.582 54.840 0.025 0.000 0.800 66 L CB 2.913 44.996 42.059 0.041 0.000 1.324 66 L HN -0.892 7.272 8.230 0.033 0.085 0.469 67 E N -3.389 116.811 120.200 -0.000 0.000 2.307 67 E HA 0.219 4.562 4.350 -0.012 0.000 0.280 67 E C -1.773 174.808 176.600 -0.032 0.000 0.900 67 E CA -1.822 54.570 56.400 -0.013 0.000 0.790 67 E CB 2.497 32.191 29.700 -0.009 0.000 1.261 67 E HN -0.099 8.262 8.360 0.002 0.000 0.405 68 c N 6.746 125.318 118.600 -0.046 0.000 2.459 68 c HA 0.080 4.591 4.570 -0.098 0.000 0.358 68 c C -0.140 173.921 174.090 -0.048 0.000 1.162 68 c CA -0.077 56.209 56.329 -0.072 0.000 1.559 68 c CB -2.609 39.848 42.510 -0.089 0.000 2.132 68 c HN 0.613 8.820 8.230 -0.038 0.000 0.536 69 V N 6.451 126.330 119.914 -0.058 0.000 3.074 69 V HA 0.607 4.698 4.120 -0.048 0.000 0.314 69 V C -2.792 173.237 176.094 -0.109 0.000 1.117 69 V CA -4.228 58.031 62.300 -0.068 0.000 1.014 69 V CB 1.566 33.350 31.823 -0.064 0.000 1.057 69 V HN -0.034 8.117 8.190 -0.066 0.000 0.438 70 P HA 0.535 4.997 4.420 -0.176 -0.147 0.286 70 P C -0.906 176.279 177.300 -0.193 0.000 1.261 70 P CA -1.160 61.776 63.100 -0.274 0.000 0.821 70 P CB 1.846 33.105 31.700 -0.736 0.000 1.013 71 T N -3.486 110.989 114.554 -0.133 0.000 3.023 71 T HA 0.043 4.341 4.350 -0.086 0.000 0.249 71 T C 0.598 175.249 174.700 -0.081 0.000 1.050 71 T CA 0.011 62.059 62.100 -0.088 0.000 1.088 71 T CB 1.406 70.242 68.868 -0.053 0.000 0.946 71 T HN 0.155 8.206 8.240 -0.121 0.116 0.480 72 E N 0.986 121.134 120.200 -0.086 0.000 2.292 72 E HA 0.269 4.586 4.350 -0.056 0.000 0.272 72 E C -2.188 174.377 176.600 -0.057 0.000 0.881 72 E CA -1.044 55.320 56.400 -0.060 0.000 0.754 72 E CB 3.075 32.753 29.700 -0.036 0.000 1.201 72 E HN -0.740 7.561 8.360 -0.098 0.000 0.425 73 E N 2.192 122.370 120.200 -0.037 0.000 2.396 73 E HA 0.788 5.284 4.350 0.028 -0.130 0.251 73 E C -1.276 175.333 176.600 0.016 0.000 0.949 73 E CA -1.446 54.954 56.400 0.000 0.000 0.834 73 E CB 3.668 33.365 29.700 -0.005 0.000 1.309 73 E HN 0.240 8.579 8.360 -0.036 0.000 0.405 74 S N -2.610 113.112 115.700 0.036 0.000 2.611 74 S HA 0.171 4.650 4.470 0.016 0.000 0.270 74 S C -2.478 172.145 174.600 0.038 0.000 1.131 74 S CA -0.493 57.723 58.200 0.027 0.000 0.826 74 S CB 1.465 64.679 63.200 0.023 0.000 1.095 74 S HN -0.051 8.296 8.310 0.061 0.000 0.461 75 N N 2.208 120.926 118.700 0.029 0.000 2.384 75 N HA 0.944 5.923 4.740 0.053 -0.207 0.301 75 N C -1.057 174.481 175.510 0.047 0.000 1.133 75 N CA -0.801 52.271 53.050 0.037 0.000 0.853 75 N CB 2.366 40.861 38.487 0.013 0.000 1.241 75 N HN 0.104 8.496 8.380 0.020 0.000 0.502 76 I N 0.824 121.441 120.570 0.079 0.000 2.586 76 I HA 0.313 4.516 4.170 0.055 0.000 0.288 76 I C -2.099 174.095 176.117 0.128 0.000 1.147 76 I CA -0.930 60.422 61.300 0.087 0.000 1.047 76 I CB 3.620 41.670 38.000 0.083 0.000 1.244 76 I HN 0.719 8.990 8.210 0.101 0.000 0.429 77 T N 9.959 124.560 114.554 0.079 0.000 2.913 77 T HA 0.171 4.723 4.350 0.077 -0.156 0.287 77 T C -0.971 173.789 174.700 0.099 0.000 1.008 77 T CA 0.005 62.149 62.100 0.074 0.000 1.067 77 T CB 0.863 69.746 68.868 0.025 0.000 0.996 77 T HN 0.193 8.464 8.240 0.052 0.000 0.513 78 M N 1.279 120.949 119.600 0.117 0.000 2.622 78 M HA 0.244 4.758 4.480 0.058 0.000 0.276 78 M C -1.913 174.423 176.300 0.061 0.000 1.265 78 M CA -0.892 54.465 55.300 0.096 0.000 0.850 78 M CB 5.036 37.715 32.600 0.131 0.000 1.720 78 M HN 0.295 8.648 8.290 0.104 0.000 0.465 79 Q N 0.662 120.483 119.800 0.035 0.000 2.303 79 Q HA 0.388 4.885 4.340 0.019 -0.146 0.257 79 Q C -0.639 175.376 176.000 0.026 0.000 0.941 79 Q CA -0.451 55.366 55.803 0.024 0.000 0.931 79 Q CB 1.111 29.860 28.738 0.018 0.000 1.215 79 Q HN 0.207 8.493 8.270 0.027 0.000 0.437 80 I N 3.348 123.936 120.570 0.030 0.000 2.608 80 I HA 0.269 4.465 4.170 0.042 0.000 0.295 80 I C -1.807 174.362 176.117 0.088 0.000 1.049 80 I CA -2.724 58.607 61.300 0.051 0.000 1.063 80 I CB 3.506 41.524 38.000 0.030 0.000 1.248 80 I HN 0.712 8.937 8.210 0.024 0.000 0.424 81 M N 5.684 125.345 119.600 0.101 0.000 2.069 81 M HA 0.239 4.905 4.480 0.092 -0.132 0.349 81 M C -1.423 174.950 176.300 0.122 0.000 1.194 81 M CA -0.505 54.852 55.300 0.096 0.000 1.081 81 M CB 1.526 34.162 32.600 0.060 0.000 1.500 81 M HN 0.268 8.613 8.290 0.092 0.000 0.438 82 R N 6.826 127.400 120.500 0.125 0.000 2.234 82 R HA 0.405 4.948 4.340 0.034 -0.182 0.324 82 R C -1.010 175.325 176.300 0.060 0.000 1.054 82 R CA -0.505 55.646 56.100 0.085 0.000 0.912 82 R CB 1.217 31.573 30.300 0.095 0.000 1.030 82 R HN 0.927 9.273 8.270 0.126 0.000 0.455 83 I N 5.810 126.387 120.570 0.011 0.000 2.436 83 I HA 0.433 4.767 4.170 0.025 -0.149 0.289 83 I C -1.535 174.578 176.117 -0.007 0.000 1.010 83 I CA -0.928 60.377 61.300 0.009 0.000 1.098 83 I CB 2.711 40.707 38.000 -0.006 0.000 1.266 83 I HN 0.738 8.920 8.210 -0.047 0.000 0.434 84 K N 6.090 126.496 120.400 0.010 0.000 2.182 84 K HA 0.688 4.940 4.320 -0.115 0.000 0.262 84 K C -2.211 174.365 176.600 -0.040 0.000 0.957 84 K CA -3.596 52.663 56.287 -0.047 0.000 0.842 84 K CB 1.996 34.485 32.500 -0.019 0.000 1.099 84 K HN -0.337 7.931 8.250 0.030 0.000 0.438 85 P HA -0.049 4.358 4.420 -0.021 0.000 0.268 85 P C -1.068 176.251 177.300 0.032 0.000 1.204 85 P CA 0.877 63.941 63.100 -0.060 0.000 0.768 85 P CB 0.234 31.839 31.700 -0.158 0.000 0.842 86 H N -2.481 116.566 119.070 -0.037 0.000 3.631 86 H HA -0.283 4.259 4.556 -0.025 0.000 0.202 86 H C -0.704 174.610 175.328 -0.023 0.000 1.029 86 H CA 1.329 57.359 56.048 -0.029 0.000 1.208 86 H CB -0.754 28.990 29.762 -0.029 0.000 1.124 86 H HN 0.400 8.790 8.280 0.185 0.000 0.329 87 Q N -1.013 118.838 119.800 0.085 0.000 3.083 87 Q HA 0.244 4.607 4.340 0.039 0.000 0.205 87 Q C -0.956 175.054 176.000 0.016 0.000 1.165 87 Q CA -0.092 55.737 55.803 0.044 0.000 0.365 87 Q CB 2.084 30.851 28.738 0.049 0.000 5.649 87 Q HN -0.345 7.891 8.270 0.073 0.078 0.298 88 G N -1.679 107.123 108.800 0.003 0.000 3.310 88 G HA2 0.313 4.252 3.960 -0.035 0.000 0.174 88 G HA3 0.313 4.227 3.960 -0.076 0.000 0.174 88 G C -2.578 172.292 174.900 -0.049 0.000 1.097 88 G CA -0.328 44.748 45.100 -0.041 0.000 0.795 88 G HN -0.021 8.283 8.290 0.023 0.000 0.670 89 Q N -2.555 117.167 119.800 -0.130 0.000 2.522 89 Q HA 0.683 5.211 4.340 -0.009 -0.193 0.285 89 Q C -1.441 174.430 176.000 -0.214 0.000 0.982 89 Q CA -1.064 54.683 55.803 -0.093 0.000 0.805 89 Q CB 3.299 32.002 28.738 -0.057 0.000 1.457 89 Q HN 0.026 8.158 8.270 -0.230 0.000 0.394 90 H N -0.549 118.537 119.070 0.027 0.000 3.094 90 H HA 0.161 4.727 4.556 0.017 0.000 0.346 90 H C -2.009 173.332 175.328 0.022 0.000 1.238 90 H CA -0.663 55.397 56.048 0.020 0.000 1.209 90 H CB 4.192 33.963 29.762 0.016 0.000 1.911 90 H HN 0.596 8.932 8.280 0.094 0.000 0.540 91 I N 1.700 122.382 120.570 0.186 0.000 2.395 91 I HA 0.470 4.870 4.170 0.089 -0.177 0.289 91 I C 0.392 176.542 176.117 0.055 0.000 1.023 91 I CA -0.838 60.519 61.300 0.096 0.000 1.350 91 I CB -0.451 37.590 38.000 0.070 0.000 1.409 91 I HN 0.199 8.553 8.210 0.241 0.000 0.507 92 G N 6.102 114.924 108.800 0.037 0.000 2.574 92 G HA2 0.453 4.401 3.960 -0.021 0.000 0.299 92 G HA3 0.453 4.406 3.960 -0.012 0.000 0.299 92 G C -2.462 172.424 174.900 -0.024 0.000 1.298 92 G CA -1.106 43.990 45.100 -0.006 0.000 0.952 92 G HN 0.745 8.959 8.290 0.052 0.107 0.477 93 E N 1.422 121.593 120.200 -0.048 0.000 2.174 93 E HA 0.567 5.091 4.350 -0.027 -0.190 0.282 93 E C -0.788 175.749 176.600 -0.105 0.000 0.992 93 E CA -0.761 55.608 56.400 -0.051 0.000 0.803 93 E CB 1.126 30.802 29.700 -0.039 0.000 1.090 93 E HN 0.225 8.553 8.360 -0.054 0.000 0.396 94 M N 6.228 125.759 119.600 -0.114 0.000 2.259 94 M HA 0.329 4.630 4.480 -0.299 0.000 0.304 94 M C -1.371 174.765 176.300 -0.273 0.000 1.019 94 M CA -0.576 54.557 55.300 -0.278 0.000 0.922 94 M CB 3.472 35.812 32.600 -0.434 0.000 1.600 94 M HN 0.499 8.767 8.290 -0.037 0.000 0.433 95 S N 2.746 118.248 115.700 -0.330 0.000 2.585 95 S HA 0.441 5.081 4.470 -0.045 -0.197 0.277 95 S C -0.691 173.594 174.600 -0.525 0.000 1.241 95 S CA -0.769 57.292 58.200 -0.231 0.000 1.041 95 S CB 1.446 64.581 63.200 -0.109 0.000 0.987 95 S HN 0.014 8.168 8.310 -0.261 0.000 0.512 96 F N 0.038 120.004 119.950 0.028 0.000 2.588 96 F HA 0.202 4.731 4.527 0.002 0.000 0.310 96 F C -1.468 174.325 175.800 -0.012 0.000 1.082 96 F CA -0.920 57.084 58.000 0.008 0.000 0.929 96 F CB 4.546 43.548 39.000 0.003 0.000 1.254 96 F HN 0.345 8.642 8.300 0.175 0.109 0.455 97 L N 1.854 123.171 121.223 0.156 0.000 2.292 97 L HA 0.721 5.323 4.340 0.081 -0.213 0.284 97 L C -1.081 175.849 176.870 0.100 0.000 1.065 97 L CA -0.923 53.976 54.840 0.098 0.000 0.806 97 L CB 1.668 43.766 42.059 0.065 0.000 1.175 97 L HN 0.598 8.925 8.230 0.161 0.000 0.431 98 Q N 3.155 123.013 119.800 0.097 0.000 2.495 98 Q HA 0.580 4.902 4.340 -0.031 0.000 0.283 98 Q C -1.229 174.903 176.000 0.219 0.000 1.097 98 Q CA -2.298 53.543 55.803 0.063 0.000 0.836 98 Q CB 3.800 32.549 28.738 0.018 0.000 1.426 98 Q HN 0.894 9.108 8.270 0.092 0.111 0.459 99 H N 0.265 119.318 119.070 -0.030 0.000 2.504 99 H HA 0.235 4.875 4.556 -0.036 -0.106 0.322 99 H C -0.564 174.732 175.328 -0.055 0.000 1.055 99 H CA -0.905 55.117 56.048 -0.043 0.000 1.231 99 H CB 1.365 31.096 29.762 -0.052 0.000 1.417 99 H HN -0.062 8.226 8.280 0.013 0.000 0.472 100 N N 4.475 123.209 118.700 0.056 0.000 2.278 100 N HA -0.007 4.732 4.740 -0.003 0.000 0.181 100 N C -0.275 175.212 175.510 -0.039 0.000 1.023 100 N CA 1.563 54.613 53.050 -0.000 0.000 0.862 100 N CB 1.501 39.984 38.487 -0.007 0.000 1.003 100 N HN 0.702 9.002 8.380 0.042 0.106 0.431 101 K N -1.280 119.091 120.400 -0.048 0.000 2.267 101 K HA 0.310 4.567 4.320 -0.106 0.000 0.246 101 K C -1.677 174.874 176.600 -0.082 0.000 0.954 101 K CA -1.834 54.409 56.287 -0.074 0.000 0.824 101 K CB 3.230 35.701 32.500 -0.049 0.000 1.167 101 K HN -0.526 7.699 8.250 -0.042 0.000 0.431 102 c N 0.083 118.626 118.600 -0.095 0.000 2.698 102 c HA 0.556 5.193 4.570 -0.083 -0.116 0.309 102 c C -0.667 173.393 174.090 -0.052 0.000 1.186 102 c CA -1.335 54.944 56.329 -0.082 0.000 1.474 102 c CB 3.403 45.854 42.510 -0.097 0.000 2.020 102 c HN 0.586 8.749 8.230 -0.111 0.000 0.474 103 E N 0.284 120.445 120.200 -0.065 0.000 2.423 103 E HA 0.312 4.639 4.350 -0.038 0.000 0.280 103 E C -2.031 174.532 176.600 -0.062 0.000 1.030 103 E CA -1.058 55.317 56.400 -0.040 0.000 0.812 103 E CB 5.450 35.154 29.700 0.007 0.000 1.313 103 E HN 0.247 8.560 8.360 -0.078 0.000 0.456 104 c N 0.228 118.813 118.600 -0.025 0.000 2.319 104 c HA 0.540 5.263 4.570 -0.043 -0.179 0.335 104 c C -0.176 173.926 174.090 0.020 0.000 1.274 104 c CA -0.622 55.701 56.329 -0.011 0.000 1.806 104 c CB -0.082 42.447 42.510 0.032 0.000 2.329 104 c HN 0.569 8.818 8.230 0.031 0.000 0.524 105 R N 3.947 124.451 120.500 0.007 0.000 2.837 105 R HA 0.546 4.899 4.340 0.021 0.000 0.271 105 R C -2.931 173.377 176.300 0.013 0.000 0.993 105 R CA -3.550 52.556 56.100 0.011 0.000 0.931 105 R CB 1.778 32.077 30.300 -0.001 0.000 1.206 105 R HN -0.067 8.200 8.270 -0.006 0.000 0.474 106 P HA 0.087 4.677 4.420 0.019 -0.159 0.271 106 P C -0.542 176.763 177.300 0.009 0.000 1.216 106 P CA -0.667 62.442 63.100 0.015 0.000 0.776 106 P CB 0.499 32.208 31.700 0.016 0.000 0.881 107 K N 3.995 124.400 120.400 0.009 0.000 2.436 107 K HA -0.203 4.364 4.320 0.003 -0.245 0.282 107 K C 0.660 177.263 176.600 0.005 0.000 1.044 107 K CA 0.744 57.034 56.287 0.006 0.000 1.028 107 K CB 0.199 32.703 32.500 0.008 0.000 0.919 107 K HN 0.270 8.528 8.250 0.013 0.000 0.474 108 K N 4.592 124.993 120.400 0.002 0.000 2.098 108 K HA 0.127 4.449 4.320 0.002 0.000 0.257 108 K C -0.783 175.818 176.600 0.001 0.000 0.999 108 K CA 0.025 56.312 56.287 0.001 0.000 0.924 108 K CB 0.897 33.397 32.500 -0.002 0.000 1.028 108 K HN 0.032 8.437 8.250 -0.000 -0.155 0.466 109 D N 0.000 120.401 120.400 0.002 0.000 6.856 109 D HA 0.000 4.641 4.640 0.002 0.000 0.175 109 D CA 0.000 54.001 54.000 0.002 0.000 0.868 109 D CB 0.000 40.802 40.800 0.003 0.000 0.688 109 D HN 0.000 8.371 8.370 0.002 0.000 0.683