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 1iyf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIVFVRFNSS HGFPVEVDSD TSIFQLKEVV AKRQGVPADQ LRVIFAGKEL DATA SEQUENCE RNDWTVQNCD LDQQSIVHIV QRPWRK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.479 4.480 -0.001 0.000 0.000 1 M C 0.000 176.304 176.300 0.006 0.000 0.000 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.000 1 M CB 0.000 32.593 32.600 -0.011 0.000 0.000 2 I N -0.938 119.645 120.570 0.021 0.000 2.468 2 I HA 0.582 4.840 4.170 0.013 -0.080 0.285 2 I C -2.512 173.658 176.117 0.089 0.000 1.039 2 I CA -0.688 60.632 61.300 0.034 0.000 1.074 2 I CB 2.289 40.309 38.000 0.034 0.000 1.228 2 I HN 0.674 8.898 8.210 0.025 0.000 0.436 3 V N 4.784 124.750 119.914 0.087 0.000 2.823 3 V HA 0.790 5.342 4.120 0.273 -0.267 0.312 3 V C -0.426 175.805 176.094 0.228 0.000 1.072 3 V CA -2.374 60.036 62.300 0.185 0.000 0.937 3 V CB 4.232 36.113 31.823 0.096 0.000 1.013 3 V HN 0.718 8.930 8.190 0.042 0.003 0.430 4 F N 5.263 125.254 119.950 0.067 0.000 2.438 4 F HA 0.085 4.835 4.527 0.056 -0.188 0.356 4 F C -0.401 175.475 175.800 0.127 0.000 1.099 4 F CA -0.162 57.886 58.000 0.079 0.000 1.185 4 F CB 0.893 39.932 39.000 0.064 0.000 1.115 4 F HN 0.234 8.925 8.300 0.651 0.000 0.526 5 V N 4.510 124.568 119.914 0.240 0.000 2.348 5 V HA 0.301 4.549 4.120 0.213 0.000 0.270 5 V C -1.706 174.537 176.094 0.247 0.000 1.037 5 V CA -1.574 60.861 62.300 0.226 0.000 0.872 5 V CB 1.127 33.065 31.823 0.192 0.000 1.002 5 V HN 1.234 9.427 8.190 0.162 0.095 0.464 6 R N 8.989 129.600 120.500 0.186 0.000 2.460 6 R HA 0.478 5.076 4.340 0.215 -0.129 0.303 6 R C -1.332 174.998 176.300 0.050 0.000 0.968 6 R CA -1.987 54.177 56.100 0.107 0.000 0.889 6 R CB 2.174 32.440 30.300 -0.058 0.000 1.123 6 R HN -0.112 8.260 8.270 0.169 0.000 0.455 7 F N 3.160 123.120 119.950 0.016 0.000 2.440 7 F HA 0.556 5.314 4.527 0.019 -0.220 0.328 7 F C -0.037 175.737 175.800 -0.044 0.000 1.070 7 F CA -2.312 55.709 58.000 0.035 0.000 1.011 7 F CB 3.730 42.841 39.000 0.185 0.000 1.226 7 F HN 0.092 8.603 8.300 0.351 0.000 0.491 8 N N 6.004 124.314 118.700 -0.650 0.000 2.874 8 N HA -0.238 4.415 4.740 -0.144 0.000 0.316 8 N C -1.156 174.460 175.510 0.175 0.000 1.205 8 N CA 1.325 54.223 53.050 -0.253 0.000 1.180 8 N CB -1.491 36.764 38.487 -0.386 0.000 1.450 8 N HN 0.358 7.766 8.380 -1.620 0.000 0.528 9 S N 1.147 117.019 115.700 0.287 0.000 2.611 9 S HA 0.058 4.656 4.470 0.214 0.000 0.270 9 S C -1.056 173.702 174.600 0.263 0.000 1.131 9 S CA -0.408 57.968 58.200 0.293 0.000 0.826 9 S CB 1.052 64.460 63.200 0.347 0.000 1.095 9 S HN 0.372 8.745 8.310 0.202 0.058 0.461 10 S N 3.136 118.971 115.700 0.224 0.000 4.051 10 S HA 0.037 4.626 4.470 0.199 0.000 0.215 10 S C -1.545 173.225 174.600 0.283 0.000 1.289 10 S CA 1.223 59.550 58.200 0.211 0.000 0.907 10 S CB -0.645 62.649 63.200 0.156 0.000 1.603 10 S HN 0.414 8.840 8.310 0.193 0.000 0.453 11 H N 3.993 123.171 119.070 0.180 0.000 3.188 11 H HA 0.050 4.709 4.556 0.171 0.000 0.325 11 H C -2.059 173.400 175.328 0.218 0.000 1.033 11 H CA 0.204 56.368 56.048 0.193 0.000 1.443 11 H CB 3.158 33.043 29.762 0.205 0.000 1.968 11 H HN 0.491 8.902 8.280 0.305 0.053 0.449 12 G N 3.945 112.823 108.800 0.130 0.000 2.542 12 G HA2 0.529 4.778 3.960 0.285 0.000 0.311 12 G HA3 0.529 4.631 3.960 0.237 0.000 0.311 12 G C -2.778 172.270 174.900 0.247 0.000 1.298 12 G CA -0.957 44.284 45.100 0.234 0.000 0.973 12 G HN 0.147 8.405 8.290 -0.053 0.000 0.487 13 F N 3.057 123.070 119.950 0.105 0.000 2.507 13 F HA 0.444 4.946 4.527 -0.042 0.000 0.325 13 F C -2.291 173.386 175.800 -0.204 0.000 1.116 13 F CA -3.480 54.506 58.000 -0.023 0.000 0.930 13 F CB 3.898 42.891 39.000 -0.012 0.000 1.146 13 F HN 0.809 9.204 8.300 0.360 0.121 0.447 14 P HA -0.007 3.136 4.420 -2.130 0.000 0.271 14 P C -2.000 174.935 177.300 -0.610 0.000 1.233 14 P CA -0.102 62.127 63.100 -1.452 0.000 0.764 14 P CB 0.288 31.002 31.700 -1.643 0.000 0.825 15 V N 3.984 123.701 119.914 -0.328 0.000 2.513 15 V HA 0.128 4.243 4.120 -0.008 0.000 0.299 15 V C -1.459 174.594 176.094 -0.069 0.000 1.035 15 V CA -2.010 60.249 62.300 -0.069 0.000 0.889 15 V CB 4.021 35.871 31.823 0.045 0.000 0.988 15 V HN 0.433 8.284 8.190 -0.363 0.122 0.440 16 E N 8.056 128.234 120.200 -0.036 0.000 2.028 16 E HA 0.009 4.344 4.350 -0.026 0.000 0.275 16 E C -1.527 175.073 176.600 -0.001 0.000 1.171 16 E CA -0.067 56.320 56.400 -0.022 0.000 1.186 16 E CB -0.703 28.984 29.700 -0.022 0.000 1.256 16 E HN 0.344 8.695 8.360 -0.015 0.000 0.474 17 V N 0.733 120.651 119.914 0.007 0.000 3.062 17 V HA 0.074 4.268 4.120 0.003 -0.073 0.261 17 V C -2.775 173.322 176.094 0.005 0.000 1.772 17 V CA -1.549 60.756 62.300 0.008 0.000 0.967 17 V CB 3.468 35.299 31.823 0.013 0.000 1.331 17 V HN -0.587 7.655 8.190 0.010 -0.045 0.459 18 D N 2.811 123.204 120.400 -0.012 0.000 2.412 18 D HA -0.052 4.551 4.640 -0.062 0.000 0.257 18 D C -0.347 175.938 176.300 -0.025 0.000 1.217 18 D CA 0.713 54.688 54.000 -0.043 0.000 0.897 18 D CB -0.245 40.519 40.800 -0.060 0.000 1.132 18 D HN 0.032 8.396 8.370 -0.010 0.000 0.493 19 S N 0.750 116.435 115.700 -0.026 0.000 2.478 19 S HA -0.193 4.300 4.470 0.038 0.000 0.222 19 S C -0.035 174.575 174.600 0.016 0.000 1.008 19 S CA 2.101 60.315 58.200 0.023 0.000 0.928 19 S CB 0.212 63.460 63.200 0.081 0.000 0.781 19 S HN 0.211 8.490 8.310 -0.051 0.000 0.518 20 D N -1.932 118.430 120.400 -0.064 0.000 2.333 20 D HA -0.013 4.667 4.640 0.066 0.000 0.208 20 D C 0.234 176.534 176.300 -0.000 0.000 0.984 20 D CA -0.048 53.941 54.000 -0.020 0.000 0.873 20 D CB -0.902 39.834 40.800 -0.105 0.000 0.935 20 D HN -0.087 8.183 8.370 -0.168 0.000 0.521 21 T N 0.633 115.173 114.554 -0.024 0.000 2.882 21 T HA -0.367 3.985 4.350 0.003 0.000 0.330 21 T C 0.788 175.519 174.700 0.053 0.000 1.075 21 T CA 1.839 63.945 62.100 0.010 0.000 1.129 21 T CB 0.995 69.869 68.868 0.010 0.000 1.071 21 T HN -0.512 7.694 8.240 -0.057 0.000 0.531 22 S N 5.377 121.120 115.700 0.071 0.000 2.890 22 S HA -0.342 4.184 4.470 0.094 0.000 0.349 22 S C 1.404 176.064 174.600 0.100 0.000 1.211 22 S CA 0.931 59.191 58.200 0.100 0.000 0.988 22 S CB 0.578 63.857 63.200 0.131 0.000 0.666 22 S HN 0.329 8.676 8.310 0.062 0.000 0.472 23 I N 6.531 127.138 120.570 0.063 0.000 2.227 23 I HA -0.449 3.721 4.170 0.000 0.000 0.250 23 I C 1.184 177.277 176.117 -0.041 0.000 1.087 23 I CA 2.922 64.211 61.300 -0.019 0.000 1.352 23 I CB 0.089 38.026 38.000 -0.104 0.000 1.043 23 I HN 0.606 8.856 8.210 0.067 0.000 0.425 24 F N -2.483 117.485 119.950 0.031 0.000 2.113 24 F HA -0.395 4.147 4.527 0.026 0.000 0.297 24 F C 1.847 177.662 175.800 0.025 0.000 1.103 24 F CA 4.331 62.346 58.000 0.026 0.000 1.248 24 F CB -0.436 38.577 39.000 0.021 0.000 0.999 24 F HN -0.722 7.684 8.300 0.206 0.017 0.475 25 Q N -1.882 118.052 119.800 0.223 0.000 2.020 25 Q HA -0.331 4.084 4.340 0.125 0.000 0.202 25 Q C 2.361 178.416 176.000 0.092 0.000 0.982 25 Q CA 2.744 58.624 55.803 0.128 0.000 0.838 25 Q CB -0.533 28.259 28.738 0.090 0.000 0.899 25 Q HN -0.296 8.049 8.270 0.239 0.069 0.423 26 L N -2.890 118.379 121.223 0.077 0.000 1.970 26 L HA -0.292 4.158 4.340 0.055 -0.077 0.212 26 L C 2.157 179.066 176.870 0.064 0.000 1.071 26 L CA 3.593 58.470 54.840 0.062 0.000 0.751 26 L CB -1.322 40.773 42.059 0.061 0.000 0.889 26 L HN 0.586 8.674 8.230 0.081 0.190 0.432 27 K N -1.782 118.651 120.400 0.054 0.000 2.103 27 K HA -0.431 3.918 4.320 0.047 0.000 0.207 27 K C 2.709 179.350 176.600 0.067 0.000 1.048 27 K CA 3.716 60.031 56.287 0.046 0.000 0.930 27 K CB -0.583 31.920 32.500 0.005 0.000 0.716 27 K HN -0.540 7.737 8.250 0.045 0.000 0.444 28 E N -0.578 119.674 120.200 0.087 0.000 2.007 28 E HA -0.349 4.054 4.350 0.088 0.000 0.194 28 E C 2.163 178.803 176.600 0.066 0.000 0.999 28 E CA 3.194 59.646 56.400 0.088 0.000 0.811 28 E CB -0.151 29.611 29.700 0.104 0.000 0.762 28 E HN -0.527 7.791 8.360 0.100 0.102 0.450 29 V N 0.258 120.209 119.914 0.061 0.000 2.252 29 V HA -0.415 3.730 4.120 0.042 0.000 0.249 29 V C 2.499 178.627 176.094 0.056 0.000 1.056 29 V CA 4.201 66.531 62.300 0.051 0.000 1.022 29 V CB -0.463 31.389 31.823 0.048 0.000 0.641 29 V HN -0.116 8.113 8.190 0.066 0.000 0.445 30 V N 1.164 121.120 119.914 0.070 0.000 2.214 30 V HA -0.504 3.670 4.120 0.091 0.000 0.244 30 V C 1.030 177.174 176.094 0.083 0.000 1.045 30 V CA 3.137 65.489 62.300 0.087 0.000 0.993 30 V CB -0.671 31.212 31.823 0.101 0.000 0.633 30 V HN -0.232 8.000 8.190 0.071 0.000 0.449 31 A N -1.682 121.190 122.820 0.087 0.000 1.986 31 A HA -0.436 3.958 4.320 0.124 0.000 0.220 31 A C 1.819 179.439 177.584 0.061 0.000 1.171 31 A CA 3.274 55.366 52.037 0.092 0.000 0.640 31 A CB -0.992 18.059 19.000 0.084 0.000 0.811 31 A HN -0.318 7.882 8.150 0.083 0.000 0.451 32 K N -2.014 118.414 120.400 0.045 0.000 2.001 32 K HA -0.285 4.051 4.320 0.026 0.000 0.208 32 K C 3.042 179.638 176.600 -0.007 0.000 1.048 32 K CA 2.994 59.295 56.287 0.024 0.000 0.932 32 K CB 0.011 32.526 32.500 0.026 0.000 0.715 32 K HN 0.005 8.261 8.250 0.052 0.026 0.437 33 R N -2.494 117.997 120.500 -0.015 0.000 2.297 33 R HA -0.065 4.223 4.340 -0.087 0.000 0.197 33 R C 1.720 177.947 176.300 -0.123 0.000 0.943 33 R CA 1.615 57.673 56.100 -0.070 0.000 1.038 33 R CB -0.213 30.055 30.300 -0.052 0.000 0.957 33 R HN -0.470 7.805 8.270 0.009 0.000 0.484 34 Q N -0.828 118.944 119.800 -0.047 0.000 2.444 34 Q HA -0.086 4.182 4.340 -0.120 0.000 0.206 34 Q C 0.082 176.029 176.000 -0.089 0.000 0.948 34 Q CA 0.071 55.852 55.803 -0.037 0.000 0.946 34 Q CB 0.269 29.091 28.738 0.140 0.000 1.027 34 Q HN 0.076 8.096 8.270 0.005 0.253 0.513 35 G N -1.881 106.865 108.800 -0.090 0.000 2.246 35 G HA2 -0.382 3.532 3.960 -0.077 0.000 0.273 35 G HA3 -0.382 3.460 3.960 -0.198 0.000 0.273 35 G C -1.546 173.394 174.900 0.067 0.000 1.055 35 G CA 0.634 45.685 45.100 -0.082 0.000 0.851 35 G HN -0.458 7.719 8.290 -0.074 0.068 0.500 36 V N -5.241 114.727 119.914 0.092 0.000 3.076 36 V HA 0.579 4.784 4.120 0.141 0.000 0.311 36 V C -2.404 173.743 176.094 0.088 0.000 1.346 36 V CA -3.494 58.886 62.300 0.134 0.000 1.056 36 V CB 1.504 33.454 31.823 0.211 0.000 1.093 36 V HN -0.769 7.442 8.190 0.057 0.013 0.468 37 P HA 0.036 4.490 4.420 0.056 0.000 0.327 37 P C -1.255 176.084 177.300 0.066 0.000 1.342 37 P CA 0.375 63.514 63.100 0.065 0.000 0.761 37 P CB 0.983 32.718 31.700 0.059 0.000 1.675 38 A N -4.071 118.786 122.820 0.061 0.000 2.106 38 A HA 0.042 4.403 4.320 0.068 0.000 0.218 38 A C -0.579 177.035 177.584 0.050 0.000 1.718 38 A CA 1.454 53.531 52.037 0.066 0.000 0.768 38 A CB 1.556 20.606 19.000 0.083 0.000 1.321 38 A HN -0.045 8.139 8.150 0.057 0.000 0.567 39 D N -3.888 116.528 120.400 0.027 0.000 2.538 39 D HA -0.049 4.578 4.640 -0.021 0.000 0.231 39 D C 0.087 176.369 176.300 -0.030 0.000 1.229 39 D CA -0.725 53.259 54.000 -0.028 0.000 0.828 39 D CB -0.530 40.196 40.800 -0.122 0.000 1.035 39 D HN -0.058 8.335 8.370 0.038 0.000 0.495 40 Q N 0.669 120.471 119.800 0.004 0.000 1.975 40 Q HA -0.308 4.030 4.340 -0.003 0.000 0.205 40 Q C 0.187 176.182 176.000 -0.008 0.000 0.990 40 Q CA 2.514 58.319 55.803 0.004 0.000 0.845 40 Q CB -0.120 28.634 28.738 0.026 0.000 0.913 40 Q HN 0.150 8.375 8.270 0.024 0.060 0.420 41 L N -3.713 117.509 121.223 -0.000 0.000 2.788 41 L HA 0.063 4.391 4.340 -0.020 0.000 0.151 41 L C 0.312 177.164 176.870 -0.031 0.000 1.548 41 L CA -0.762 54.068 54.840 -0.017 0.000 2.184 41 L CB 1.229 43.275 42.059 -0.021 0.000 2.730 41 L HN -0.617 7.624 8.230 0.018 0.000 0.588 42 R N -2.245 118.231 120.500 -0.040 0.000 2.686 42 R HA 0.190 4.512 4.340 -0.029 0.000 0.286 42 R C -2.199 174.086 176.300 -0.025 0.000 0.969 42 R CA -1.642 54.440 56.100 -0.031 0.000 0.898 42 R CB 3.100 33.383 30.300 -0.028 0.000 1.183 42 R HN 0.056 8.292 8.270 -0.057 0.000 0.456 43 V N 1.706 121.623 119.914 0.004 0.000 2.715 43 V HA 0.211 4.435 4.120 0.014 -0.096 0.310 43 V C -1.593 174.546 176.094 0.075 0.000 1.054 43 V CA -1.589 60.731 62.300 0.034 0.000 0.928 43 V CB 2.177 34.029 31.823 0.049 0.000 1.007 43 V HN 0.238 8.431 8.190 0.005 0.000 0.437 44 I N 0.932 121.571 120.570 0.116 0.000 2.994 44 I HA 0.209 4.555 4.170 0.165 -0.077 0.306 44 I C -1.993 174.281 176.117 0.263 0.000 1.195 44 I CA -1.569 59.830 61.300 0.166 0.000 1.001 44 I CB 4.371 42.451 38.000 0.133 0.000 1.244 44 I HN 0.243 8.428 8.210 0.108 0.089 0.437 45 F N 2.134 122.139 119.950 0.092 0.000 2.613 45 F HA 0.370 5.061 4.527 0.111 -0.098 0.314 45 F C -1.497 174.326 175.800 0.038 0.000 1.075 45 F CA -2.090 55.956 58.000 0.077 0.000 0.945 45 F CB 4.580 43.611 39.000 0.053 0.000 1.310 45 F HN 0.261 8.707 8.300 0.243 0.000 0.467 46 A N 3.687 125.728 122.820 -1.299 0.000 2.544 46 A HA -0.455 3.421 4.320 -0.740 0.000 0.310 46 A C -0.529 176.766 177.584 -0.482 0.000 1.484 46 A CA 1.466 52.870 52.037 -1.055 0.000 0.916 46 A CB -1.422 16.640 19.000 -1.565 0.000 0.976 46 A HN 0.529 7.819 8.150 -1.433 0.000 0.415 47 G N -6.644 101.990 108.800 -0.276 0.000 2.234 47 G HA2 -0.434 3.464 3.960 -0.103 0.000 0.260 47 G HA3 -0.434 3.441 3.960 -0.142 0.000 0.260 47 G C -0.217 174.668 174.900 -0.025 0.000 0.987 47 G CA 0.238 45.258 45.100 -0.133 0.000 0.625 47 G HN 0.127 8.232 8.290 -0.243 0.040 0.532 48 K N 2.659 123.049 120.400 -0.016 0.000 2.262 48 K HA 0.173 4.635 4.320 0.236 0.000 0.282 48 K C -1.149 175.570 176.600 0.199 0.000 1.066 48 K CA -1.596 54.789 56.287 0.165 0.000 0.901 48 K CB 0.365 32.952 32.500 0.146 0.000 1.089 48 K HN 0.212 8.184 8.250 -0.143 0.192 0.476 49 E N 5.807 126.124 120.200 0.194 0.000 2.376 49 E HA -0.158 4.269 4.350 0.128 0.000 0.266 49 E C 0.826 177.526 176.600 0.167 0.000 1.009 49 E CA -0.525 55.962 56.400 0.146 0.000 0.902 49 E CB 0.636 30.391 29.700 0.092 0.000 0.972 49 E HN 0.531 9.009 8.360 0.198 0.000 0.439 50 L N 2.228 123.533 121.223 0.136 0.000 4.041 50 L HA -0.343 4.079 4.340 0.137 0.000 0.390 50 L C -1.183 175.765 176.870 0.130 0.000 0.985 50 L CA 1.162 56.073 54.840 0.119 0.000 0.922 50 L CB -1.574 40.522 42.059 0.063 0.000 1.508 50 L HN -0.058 8.245 8.230 0.121 0.000 0.609 51 R N 3.359 123.971 120.500 0.187 0.000 2.393 51 R HA 0.118 4.547 4.340 0.148 0.000 0.315 51 R C 0.006 176.410 176.300 0.174 0.000 0.952 51 R CA -1.394 54.831 56.100 0.207 0.000 0.842 51 R CB 2.727 33.251 30.300 0.373 0.000 1.163 51 R HN -0.315 8.080 8.270 0.208 0.000 0.450 52 N N 4.443 123.222 118.700 0.132 0.000 2.060 52 N HA -0.393 4.407 4.740 0.098 0.000 0.195 52 N C 0.481 176.058 175.510 0.112 0.000 1.028 52 N CA 3.528 56.644 53.050 0.110 0.000 0.861 52 N CB -0.005 38.541 38.487 0.099 0.000 1.029 52 N HN 0.651 9.100 8.380 0.116 0.000 0.428 53 D N -5.317 115.171 120.400 0.146 0.000 2.498 53 D HA 0.040 4.736 4.640 0.094 0.000 0.223 53 D C 0.607 177.025 176.300 0.195 0.000 1.125 53 D CA 0.663 54.745 54.000 0.138 0.000 0.835 53 D CB 0.160 41.034 40.800 0.123 0.000 1.086 53 D HN 0.066 8.538 8.370 0.170 0.000 0.510 54 W N -2.102 119.225 121.300 0.045 0.000 2.762 54 W HA -0.038 4.652 4.660 0.050 0.000 0.265 54 W C -0.121 176.449 176.519 0.086 0.000 1.263 54 W CA 2.224 59.602 57.345 0.055 0.000 1.411 54 W CB 1.772 31.258 29.460 0.045 0.000 1.065 54 W HN -0.222 8.172 8.180 0.358 0.000 0.609 55 T N -0.898 113.796 114.554 0.233 0.000 3.018 55 T HA 0.050 4.457 4.350 0.095 0.000 0.246 55 T C 0.885 175.668 174.700 0.139 0.000 1.026 55 T CA 2.048 64.266 62.100 0.196 0.000 1.081 55 T CB 2.032 71.077 68.868 0.295 0.000 0.970 55 T HN -0.570 7.723 8.240 0.278 0.113 0.475 56 V N 0.995 120.940 119.914 0.051 0.000 4.769 56 V HA -0.195 3.946 4.120 -0.140 -0.105 0.212 56 V C 0.028 176.032 176.094 -0.150 0.000 1.136 56 V CA 0.313 62.571 62.300 -0.071 0.000 0.980 56 V CB -0.702 31.113 31.823 -0.013 0.000 1.137 56 V HN -0.520 7.727 8.190 0.095 0.000 0.341 57 Q N -0.639 119.093 119.800 -0.112 0.000 2.137 57 Q HA -0.285 3.965 4.340 -0.149 0.000 0.198 57 Q C 2.587 178.554 176.000 -0.055 0.000 0.960 57 Q CA 3.613 59.354 55.803 -0.102 0.000 0.847 57 Q CB -0.484 28.210 28.738 -0.073 0.000 0.915 57 Q HN 0.399 8.623 8.270 -0.078 0.000 0.448 58 N N -0.902 117.783 118.700 -0.025 0.000 2.520 58 N HA -0.197 4.539 4.740 -0.006 0.000 0.185 58 N C 0.638 176.136 175.510 -0.021 0.000 1.068 58 N CA 2.302 55.350 53.050 -0.004 0.000 0.911 58 N CB -0.484 38.020 38.487 0.029 0.000 0.961 58 N HN 0.164 8.533 8.380 -0.018 0.000 0.446 59 C N -2.029 117.243 119.300 -0.046 0.000 3.400 59 C HA -0.086 4.297 4.460 -0.193 -0.039 0.290 59 C C -0.936 173.993 174.990 -0.100 0.000 1.318 59 C CA 0.697 59.645 59.018 -0.118 0.000 1.725 59 C CB 1.548 29.244 27.740 -0.074 0.000 2.171 59 C HN -0.197 7.881 8.230 -0.042 0.127 0.521 60 D N -0.366 120.022 120.400 -0.021 0.000 2.881 60 D HA 0.106 4.735 4.640 -0.018 0.000 0.238 60 D C -1.890 174.447 176.300 0.062 0.000 1.368 60 D CA 0.183 54.192 54.000 0.015 0.000 0.871 60 D CB 0.407 41.211 40.800 0.007 0.000 1.516 60 D HN -0.506 7.865 8.370 0.000 0.000 0.544 61 L N 0.496 121.697 121.223 -0.038 0.000 2.333 61 L HA 0.356 4.669 4.340 -0.046 0.000 0.269 61 L C -0.711 176.136 176.870 -0.037 0.000 1.010 61 L CA -0.826 53.961 54.840 -0.089 0.000 0.818 61 L CB 2.431 44.352 42.059 -0.230 0.000 1.306 61 L HN -0.522 7.677 8.230 -0.051 0.000 0.430 62 D N -0.107 120.282 120.400 -0.018 0.000 2.525 62 D HA 0.183 4.819 4.640 -0.007 0.000 0.249 62 D C 0.530 176.826 176.300 -0.006 0.000 1.072 62 D CA -1.565 52.433 54.000 -0.003 0.000 1.067 62 D CB 2.543 43.353 40.800 0.015 0.000 1.282 62 D HN -0.158 8.203 8.370 -0.016 0.000 0.587 63 Q N -1.111 118.691 119.800 0.003 0.000 2.135 63 Q HA -0.268 4.072 4.340 -0.000 0.000 0.204 63 Q C 0.038 176.054 176.000 0.026 0.000 0.981 63 Q CA 2.474 58.282 55.803 0.008 0.000 0.856 63 Q CB 0.007 28.751 28.738 0.011 0.000 0.902 63 Q HN 0.472 8.744 8.270 0.004 0.000 0.425 64 Q N -3.132 116.692 119.800 0.040 0.000 2.571 64 Q HA 0.720 5.366 4.340 0.104 -0.244 0.243 64 Q C -0.427 175.620 176.000 0.078 0.000 1.055 64 Q CA -1.440 54.410 55.803 0.079 0.000 0.815 64 Q CB 0.782 29.568 28.738 0.081 0.000 1.151 64 Q HN -0.448 7.830 8.270 0.029 0.009 0.519 65 S N 2.662 118.415 115.700 0.087 0.000 2.722 65 S HA 0.295 4.840 4.470 0.126 0.000 0.292 65 S C -1.664 173.057 174.600 0.201 0.000 1.135 65 S CA -1.577 56.688 58.200 0.108 0.000 1.003 65 S CB 2.349 65.521 63.200 -0.046 0.000 1.067 65 S HN -0.253 8.102 8.310 0.075 0.000 0.546 66 I N -2.832 117.927 120.570 0.314 0.000 2.447 66 I HA 0.263 4.719 4.170 0.340 -0.082 0.287 66 I C -2.416 174.024 176.117 0.537 0.000 1.023 66 I CA -1.038 60.457 61.300 0.325 0.000 1.083 66 I CB 2.316 40.393 38.000 0.128 0.000 1.245 66 I HN 0.074 8.563 8.210 0.466 0.000 0.434 67 V N 6.912 127.110 119.914 0.472 0.000 2.555 67 V HA 0.274 4.892 4.120 0.830 0.000 0.302 67 V C -1.618 174.702 176.094 0.376 0.000 1.038 67 V CA -1.526 61.101 62.300 0.544 0.000 0.887 67 V CB 3.536 35.580 31.823 0.367 0.000 0.991 67 V HN -0.087 8.327 8.190 0.372 0.000 0.434 68 H N 6.952 126.136 119.070 0.190 0.000 2.761 68 H HA 0.136 4.771 4.556 0.132 0.000 0.284 68 H C -1.176 174.209 175.328 0.094 0.000 1.105 68 H CA 0.097 56.214 56.048 0.115 0.000 1.352 68 H CB -0.046 29.745 29.762 0.050 0.000 1.423 68 H HN 0.460 8.923 8.280 0.386 0.048 0.464 69 I N 6.812 127.381 120.570 -0.003 0.000 2.385 69 I HA 0.126 4.400 4.170 0.033 -0.085 0.294 69 I C -1.187 174.832 176.117 -0.164 0.000 0.988 69 I CA -0.225 61.067 61.300 -0.012 0.000 1.265 69 I CB 1.806 39.837 38.000 0.051 0.000 1.388 69 I HN 0.750 8.831 8.210 -0.055 0.096 0.480 70 V N 7.498 127.312 119.914 -0.166 0.000 2.326 70 V HA 0.159 3.905 4.120 -0.623 0.000 0.254 70 V C -1.747 174.196 176.094 -0.252 0.000 1.022 70 V CA -1.802 60.298 62.300 -0.334 0.000 1.074 70 V CB -0.483 31.209 31.823 -0.219 0.000 1.305 70 V HN 0.065 8.209 8.190 -0.077 0.000 0.506 71 Q N 2.224 121.905 119.800 -0.198 0.000 2.256 71 Q HA 0.045 4.384 4.340 -0.002 0.000 0.232 71 Q C -0.570 175.491 176.000 0.102 0.000 0.965 71 Q CA -0.824 54.986 55.803 0.011 0.000 0.908 71 Q CB 1.198 30.023 28.738 0.144 0.000 1.209 71 Q HN -0.517 7.562 8.270 -0.238 0.048 0.489 72 R N 0.764 121.351 120.500 0.145 0.000 2.484 72 R HA -0.043 4.373 4.340 0.126 0.000 0.293 72 R C -1.313 175.171 176.300 0.308 0.000 1.023 72 R CA -1.395 54.807 56.100 0.170 0.000 1.037 72 R CB -0.547 29.815 30.300 0.102 0.000 0.951 72 R HN 0.319 8.653 8.270 0.108 0.000 0.418 73 P HA 0.030 4.352 4.420 -0.165 0.000 0.270 73 P C -0.486 176.778 177.300 -0.062 0.000 1.223 73 P CA -0.442 62.633 63.100 -0.040 0.000 0.785 73 P CB 0.490 32.050 31.700 -0.233 0.000 0.923 74 W N 0.543 121.779 121.300 -0.107 0.000 2.315 74 W HA 0.338 4.971 4.660 -0.045 0.000 0.316 74 W C -0.575 175.897 176.519 -0.078 0.000 1.211 74 W CA -1.336 55.957 57.345 -0.085 0.000 1.201 74 W CB 0.562 29.950 29.460 -0.120 0.000 1.184 74 W HN -0.009 7.685 8.180 -0.809 0.000 0.544 75 R N 4.493 125.048 120.500 0.093 0.000 2.247 75 R HA 0.118 4.425 4.340 -0.056 0.000 0.329 75 R C 0.208 176.555 176.300 0.079 0.000 1.014 75 R CA -0.626 55.487 56.100 0.022 0.000 0.907 75 R CB 0.330 30.630 30.300 0.001 0.000 1.146 75 R HN 0.219 8.573 8.270 0.140 0.000 0.499 76 K N 0.000 120.457 120.400 0.095 0.000 2.780 76 K HA 0.000 4.382 4.320 0.103 0.000 0.191 76 K CA 0.000 56.338 56.287 0.086 0.000 0.838 76 K CB 0.000 32.548 32.500 0.081 0.000 1.064 76 K HN 0.000 8.295 8.250 0.075 0.000 0.543