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 2kk8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGHHHHHHSH MKFLVENLNG SSFELEVDYR DTLLVVKQKI ERSQHIPVSK DATA SEQUENCE QTLIVDGIVI LREDLTVEQC QIVPTSDIQL EVSS 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 4.497 4.480 0.029 0.000 0.227 1 M C 0.000 176.324 176.300 0.040 0.000 1.140 1 M CA 0.000 55.325 55.300 0.041 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 G N 1.539 110.355 108.800 0.027 0.000 2.645 2 G HA2 -0.297 3.668 3.960 0.008 0.000 0.239 2 G HA3 -0.297 3.612 3.960 -0.085 0.000 0.239 2 G C -1.558 173.401 174.900 0.099 0.000 1.331 2 G CA -0.689 44.411 45.100 -0.000 0.000 0.890 2 G HN 0.229 8.535 8.290 0.027 0.000 0.572 3 H N -1.577 117.541 119.070 0.079 0.000 3.304 3 H HA -0.278 4.323 4.556 0.075 0.000 0.323 3 H C -1.665 173.763 175.328 0.166 0.000 0.959 3 H CA 0.253 56.356 56.048 0.092 0.000 1.005 3 H CB -0.036 29.764 29.762 0.063 0.000 1.553 3 H HN -0.083 8.112 8.280 -0.143 0.000 0.352 4 H N 5.009 124.186 119.070 0.177 0.000 3.078 4 H HA 0.320 4.973 4.556 0.162 0.000 0.319 4 H C -1.226 174.225 175.328 0.206 0.000 0.995 4 H CA -0.266 55.883 56.048 0.168 0.000 1.417 4 H CB 1.010 30.850 29.762 0.130 0.000 1.598 4 H HN -0.089 8.359 8.280 0.280 0.000 0.515 5 H N 8.042 126.982 119.070 -0.218 0.000 3.004 5 H HA 0.013 4.483 4.556 -0.144 0.000 0.267 5 H C -0.653 174.468 175.328 -0.345 0.000 1.165 5 H CA -0.832 55.085 56.048 -0.219 0.000 1.450 5 H CB 0.071 29.747 29.762 -0.144 0.000 1.488 5 H HN 0.280 8.576 8.280 0.026 0.000 0.478 6 H N 5.963 124.974 119.070 -0.098 0.000 2.552 6 H HA 0.190 4.659 4.556 -0.144 0.000 0.311 6 H C -1.033 174.353 175.328 0.097 0.000 1.071 6 H CA -1.455 54.561 56.048 -0.054 0.000 1.307 6 H CB 0.604 30.371 29.762 0.009 0.000 1.416 6 H HN 0.141 8.287 8.280 -0.223 0.000 0.464 7 H N 5.828 124.886 119.070 -0.020 0.000 2.473 7 H HA 0.213 4.627 4.556 -0.237 0.000 0.327 7 H C -0.442 174.830 175.328 -0.094 0.000 1.105 7 H CA -0.834 55.127 56.048 -0.145 0.000 1.280 7 H CB 1.386 31.033 29.762 -0.192 0.000 1.450 7 H HN 0.319 8.703 8.280 0.175 0.000 0.492 8 H N 3.685 122.425 119.070 -0.550 0.000 2.597 8 H HA 0.331 4.581 4.556 -0.511 0.000 0.303 8 H C -1.561 173.424 175.328 -0.572 0.000 1.057 8 H CA -0.892 54.820 56.048 -0.560 0.000 1.261 8 H CB 0.829 30.348 29.762 -0.405 0.000 1.397 8 H HN 0.283 7.790 8.280 -1.289 0.000 0.461 9 S N 0.766 116.341 115.700 -0.210 0.000 2.486 9 S HA 0.002 4.735 4.470 0.439 0.000 0.220 9 S C -0.335 174.390 174.600 0.207 0.000 1.011 9 S CA 0.410 58.736 58.200 0.210 0.000 0.921 9 S CB 1.276 64.657 63.200 0.300 0.000 0.785 9 S HN 0.374 8.534 8.310 -0.250 0.000 0.517 10 H N -0.499 118.682 119.070 0.185 0.000 3.082 10 H HA 0.108 4.880 4.556 0.097 -0.158 0.275 10 H C -0.974 174.401 175.328 0.078 0.000 1.032 10 H CA -1.381 54.731 56.048 0.107 0.000 1.477 10 H CB -0.594 29.212 29.762 0.072 0.000 1.520 10 H HN -0.518 7.503 8.280 -0.432 0.000 0.521 11 M N 4.631 124.343 119.600 0.187 0.000 2.125 11 M HA 0.323 4.892 4.480 0.149 0.000 0.321 11 M C -1.276 175.107 176.300 0.138 0.000 0.983 11 M CA -2.091 53.288 55.300 0.131 0.000 0.934 11 M CB 1.918 34.525 32.600 0.011 0.000 1.542 11 M HN 0.757 9.138 8.290 0.153 0.000 0.424 12 K N 5.893 126.328 120.400 0.058 0.000 2.244 12 K HA 0.449 4.889 4.320 -0.104 -0.182 0.263 12 K C -0.600 175.984 176.600 -0.027 0.000 1.103 12 K CA -0.904 55.346 56.287 -0.062 0.000 0.966 12 K CB -0.239 32.163 32.500 -0.163 0.000 1.429 12 K HN 0.381 8.659 8.250 0.048 0.000 0.434 13 F N 2.183 122.080 119.950 -0.088 0.000 2.385 13 F HA 0.191 4.680 4.527 -0.063 0.000 0.336 13 F C -1.425 174.329 175.800 -0.077 0.000 1.100 13 F CA -2.773 55.185 58.000 -0.070 0.000 1.116 13 F CB 0.984 39.952 39.000 -0.053 0.000 1.166 13 F HN -0.349 8.010 8.300 0.098 0.000 0.511 14 L N 3.233 124.439 121.223 -0.028 0.000 2.433 14 L HA 0.068 4.383 4.340 -0.227 -0.111 0.284 14 L C -0.556 176.296 176.870 -0.030 0.000 1.120 14 L CA -0.373 54.406 54.840 -0.103 0.000 0.879 14 L CB 0.077 42.112 42.059 -0.040 0.000 1.232 14 L HN 0.324 8.606 8.230 0.086 0.000 0.454 15 V N 9.033 128.868 119.914 -0.132 0.000 2.324 15 V HA -0.224 3.968 4.120 0.120 0.000 0.244 15 V C -0.853 175.266 176.094 0.041 0.000 1.144 15 V CA 0.699 63.002 62.300 0.005 0.000 1.158 15 V CB -1.064 30.747 31.823 -0.020 0.000 1.254 15 V HN 1.026 8.946 8.190 -0.288 0.097 0.492 16 E N 9.226 129.459 120.200 0.055 0.000 1.856 16 E HA -0.048 4.323 4.350 0.035 0.000 0.263 16 E C -1.502 175.124 176.600 0.045 0.000 1.137 16 E CA -1.544 54.882 56.400 0.043 0.000 1.007 16 E CB -0.131 29.592 29.700 0.038 0.000 1.117 16 E HN -0.148 8.259 8.360 0.078 0.000 0.438 17 N N 6.767 125.492 118.700 0.042 0.000 2.401 17 N HA -0.056 4.936 4.740 0.039 -0.229 0.255 17 N C 0.946 176.474 175.510 0.029 0.000 1.110 17 N CA -0.476 52.595 53.050 0.036 0.000 0.949 17 N CB 0.300 38.806 38.487 0.031 0.000 1.110 17 N HN -0.210 8.164 8.380 0.044 0.032 0.490 18 L N 5.949 127.188 121.223 0.027 0.000 2.191 18 L HA -0.129 4.224 4.340 0.021 0.000 0.212 18 L C 0.135 177.017 176.870 0.019 0.000 1.103 18 L CA 2.056 56.909 54.840 0.022 0.000 0.769 18 L CB 0.329 42.400 42.059 0.020 0.000 0.908 18 L HN -0.005 8.242 8.230 0.028 0.000 0.438 19 N N -1.851 116.861 118.700 0.020 0.000 2.270 19 N HA 0.032 4.782 4.740 0.016 0.000 0.198 19 N C -0.782 174.740 175.510 0.020 0.000 1.117 19 N CA 0.613 53.674 53.050 0.018 0.000 0.845 19 N CB 0.703 39.201 38.487 0.018 0.000 0.980 19 N HN -0.561 8.014 8.380 0.022 -0.182 0.486 20 G N -0.909 107.903 108.800 0.021 0.000 3.418 20 G HA2 0.399 4.373 3.960 0.022 0.000 0.179 20 G HA3 0.399 4.505 3.960 0.020 -0.134 0.179 20 G C -2.013 172.900 174.900 0.021 0.000 1.212 20 G CA 0.165 45.278 45.100 0.021 0.000 0.935 20 G HN -0.357 7.740 8.290 0.022 0.205 0.716 21 S N 1.659 117.372 115.700 0.021 0.000 2.538 21 S HA 0.285 4.773 4.470 0.030 0.000 0.288 21 S C -0.714 173.917 174.600 0.052 0.000 1.108 21 S CA -0.881 57.338 58.200 0.031 0.000 0.971 21 S CB 3.129 66.344 63.200 0.025 0.000 1.041 21 S HN -0.261 8.316 8.310 0.015 -0.259 0.483 22 S N 5.782 121.514 115.700 0.054 0.000 2.510 22 S HA 0.228 5.004 4.470 0.054 -0.274 0.279 22 S C -0.815 173.852 174.600 0.112 0.000 1.284 22 S CA 0.277 58.512 58.200 0.057 0.000 1.059 22 S CB 0.591 63.806 63.200 0.025 0.000 0.901 22 S HN 0.367 8.702 8.310 0.042 0.000 0.491 23 F N 6.777 126.669 119.950 -0.097 0.000 2.557 23 F HA 0.248 4.712 4.527 -0.105 0.000 0.316 23 F C -2.201 173.477 175.800 -0.202 0.000 1.141 23 F CA -0.926 56.997 58.000 -0.129 0.000 0.922 23 F CB 4.192 43.114 39.000 -0.130 0.000 1.194 23 F HN 0.259 8.512 8.300 0.099 0.106 0.443 24 E N 8.155 127.819 120.200 -0.893 0.000 1.932 24 E HA 0.033 4.250 4.350 -0.583 -0.216 0.275 24 E C -1.213 174.772 176.600 -1.025 0.000 1.159 24 E CA -0.486 55.445 56.400 -0.781 0.000 0.905 24 E CB -0.264 29.117 29.700 -0.530 0.000 1.059 24 E HN 0.349 8.166 8.360 -0.905 0.000 0.400 25 L N 5.171 125.897 121.223 -0.829 0.000 2.313 25 L HA 0.176 4.336 4.340 -0.301 0.000 0.282 25 L C -0.931 175.726 176.870 -0.354 0.000 1.092 25 L CA -0.539 53.992 54.840 -0.515 0.000 0.831 25 L CB 1.574 43.347 42.059 -0.476 0.000 1.159 25 L HN -0.027 7.632 8.230 -0.951 0.000 0.442 26 E N 8.264 128.372 120.200 -0.153 0.000 1.941 26 E HA 0.055 4.552 4.350 -0.033 -0.167 0.275 26 E C -1.510 175.131 176.600 0.069 0.000 1.113 26 E CA -0.251 56.126 56.400 -0.038 0.000 0.878 26 E CB -0.020 29.651 29.700 -0.049 0.000 1.070 26 E HN 0.406 8.694 8.360 -0.119 0.000 0.399 27 V N 5.436 125.438 119.914 0.146 0.000 2.881 27 V HA 0.206 4.407 4.120 0.134 0.000 0.316 27 V C -2.638 173.524 176.094 0.113 0.000 1.070 27 V CA -2.439 59.956 62.300 0.160 0.000 0.976 27 V CB 3.514 35.489 31.823 0.255 0.000 1.038 27 V HN 0.551 8.848 8.190 0.178 0.000 0.446 28 D N 4.629 125.088 120.400 0.099 0.000 2.217 28 D HA 0.319 5.202 4.640 0.136 -0.162 0.248 28 D C 1.496 177.845 176.300 0.081 0.000 1.008 28 D CA -2.123 51.946 54.000 0.115 0.000 0.914 28 D CB 3.206 44.088 40.800 0.137 0.000 1.182 28 D HN -0.139 8.572 8.370 0.098 -0.282 0.451 29 Y N 2.313 122.657 120.300 0.073 0.000 2.315 29 Y HA -0.396 4.178 4.550 0.041 0.000 0.288 29 Y C 1.433 177.355 175.900 0.037 0.000 1.154 29 Y CA 4.017 62.148 58.100 0.052 0.000 1.229 29 Y CB 0.357 38.856 38.460 0.064 0.000 0.980 29 Y HN 0.390 8.883 8.280 0.355 0.000 0.540 30 R N -2.478 118.134 120.500 0.186 0.000 2.193 30 R HA -0.175 4.233 4.340 0.113 0.000 0.213 30 R C 0.529 176.877 176.300 0.080 0.000 1.055 30 R CA 1.145 57.315 56.100 0.116 0.000 0.995 30 R CB 0.383 30.741 30.300 0.097 0.000 0.893 30 R HN -0.356 8.331 8.270 0.195 -0.300 0.459 31 D N 1.147 121.591 120.400 0.073 0.000 2.389 31 D HA 0.003 4.675 4.640 0.053 0.000 0.247 31 D C -0.779 175.543 176.300 0.037 0.000 1.128 31 D CA 1.025 55.058 54.000 0.055 0.000 0.884 31 D CB 0.731 41.568 40.800 0.062 0.000 1.194 31 D HN -0.409 7.855 8.370 0.084 0.156 0.441 32 T N -2.211 112.362 114.554 0.032 0.000 2.874 32 T HA 0.073 4.433 4.350 0.016 0.000 0.281 32 T C 1.133 175.842 174.700 0.015 0.000 0.994 32 T CA -0.787 61.325 62.100 0.020 0.000 1.015 32 T CB 1.990 70.871 68.868 0.021 0.000 1.028 32 T HN -0.097 8.165 8.240 0.036 0.000 0.523 33 L N -0.071 121.154 121.223 0.003 0.000 2.265 33 L HA -0.215 4.121 4.340 -0.006 0.000 0.215 33 L C 2.258 179.138 176.870 0.016 0.000 1.117 33 L CA 2.873 57.713 54.840 -0.000 0.000 0.782 33 L CB -0.972 41.080 42.059 -0.012 0.000 0.914 33 L HN 0.249 8.480 8.230 0.001 0.000 0.441 34 L N -0.873 120.361 121.223 0.018 0.000 2.056 34 L HA -0.051 4.547 4.340 0.020 -0.246 0.207 34 L C 1.475 178.362 176.870 0.028 0.000 1.078 34 L CA 2.768 57.620 54.840 0.021 0.000 0.749 34 L CB -0.188 41.882 42.059 0.018 0.000 0.901 34 L HN -0.415 7.796 8.230 0.015 0.028 0.433 35 V N -1.603 118.331 119.914 0.032 0.000 2.488 35 V HA -0.324 3.817 4.120 0.034 0.000 0.246 35 V C 2.157 178.282 176.094 0.053 0.000 1.046 35 V CA 3.507 65.830 62.300 0.039 0.000 1.053 35 V CB -0.633 31.214 31.823 0.040 0.000 0.679 35 V HN -0.794 7.324 8.190 0.029 0.090 0.458 36 V N 0.621 120.574 119.914 0.065 0.000 2.407 36 V HA -0.421 3.768 4.120 0.115 0.000 0.248 36 V C 1.366 177.525 176.094 0.109 0.000 1.055 36 V CA 3.949 66.313 62.300 0.107 0.000 1.049 36 V CB -0.470 31.429 31.823 0.128 0.000 0.662 36 V HN 0.196 8.417 8.190 0.052 0.000 0.455 37 K N -1.704 118.742 120.400 0.078 0.000 2.288 37 K HA -0.189 4.230 4.320 0.088 -0.047 0.201 37 K C 2.379 179.005 176.600 0.043 0.000 1.048 37 K CA 3.265 59.591 56.287 0.066 0.000 0.956 37 K CB -0.223 32.306 32.500 0.049 0.000 0.746 37 K HN -0.854 7.418 8.250 0.061 0.014 0.461 38 Q N -1.749 118.072 119.800 0.036 0.000 2.224 38 Q HA -0.315 4.034 4.340 0.016 0.000 0.203 38 Q C 2.148 178.155 176.000 0.013 0.000 0.970 38 Q CA 3.294 59.110 55.803 0.022 0.000 0.865 38 Q CB -0.375 28.376 28.738 0.022 0.000 0.922 38 Q HN -0.351 7.822 8.270 0.042 0.122 0.445 39 K N 0.147 120.564 120.400 0.028 0.000 2.062 39 K HA -0.223 4.097 4.320 0.000 0.000 0.205 39 K C 2.565 179.157 176.600 -0.014 0.000 1.051 39 K CA 3.131 59.429 56.287 0.018 0.000 0.941 39 K CB -0.122 32.413 32.500 0.058 0.000 0.719 39 K HN -0.634 7.525 8.250 0.047 0.120 0.440 40 I N -0.123 120.457 120.570 0.016 0.000 2.286 40 I HA -0.543 3.613 4.170 -0.024 0.000 0.248 40 I C 1.282 177.363 176.117 -0.060 0.000 1.115 40 I CA 4.022 65.318 61.300 -0.006 0.000 1.392 40 I CB -0.498 37.533 38.000 0.052 0.000 1.065 40 I HN -0.212 7.955 8.210 0.052 0.073 0.418 41 E N 0.926 121.104 120.200 -0.036 0.000 2.070 41 E HA -0.441 4.085 4.350 -0.028 -0.193 0.197 41 E C 2.242 178.781 176.600 -0.103 0.000 1.004 41 E CA 3.478 59.853 56.400 -0.042 0.000 0.805 41 E CB -0.191 29.503 29.700 -0.010 0.000 0.744 41 E HN 0.043 8.279 8.360 -0.010 0.118 0.451 42 R N -4.078 116.345 120.500 -0.127 0.000 2.235 42 R HA -0.180 4.073 4.340 -0.144 0.000 0.213 42 R C 0.855 176.895 176.300 -0.432 0.000 1.059 42 R CA 2.237 58.219 56.100 -0.198 0.000 0.997 42 R CB -0.253 29.974 30.300 -0.122 0.000 0.884 42 R HN -0.130 8.086 8.270 -0.090 0.000 0.462 43 S N -0.572 114.893 115.700 -0.392 0.000 2.387 43 S HA -0.076 4.035 4.470 -0.598 0.000 0.221 43 S C 1.296 175.607 174.600 -0.481 0.000 1.041 43 S CA 2.835 60.726 58.200 -0.514 0.000 0.959 43 S CB 0.710 63.606 63.200 -0.506 0.000 0.843 43 S HN -0.456 7.510 8.310 -0.264 0.186 0.488 44 Q N -1.398 118.224 119.800 -0.297 0.000 2.408 44 Q HA 0.031 4.289 4.340 -0.136 0.000 0.205 44 Q C 0.084 176.046 176.000 -0.062 0.000 0.919 44 Q CA -0.017 55.695 55.803 -0.151 0.000 0.932 44 Q CB 1.035 29.739 28.738 -0.057 0.000 1.058 44 Q HN 0.153 8.177 8.270 -0.233 0.106 0.517 45 H N -5.514 113.524 119.070 -0.052 0.000 2.899 45 H HA -0.270 4.333 4.556 -0.040 -0.072 0.282 45 H C -1.095 174.219 175.328 -0.023 0.000 1.198 45 H CA 1.377 57.402 56.048 -0.039 0.000 1.140 45 H CB -3.012 26.727 29.762 -0.039 0.000 1.317 45 H HN -0.184 7.840 8.280 -0.341 0.052 0.375 46 I N -5.739 114.864 120.570 0.056 0.000 2.474 46 I HA 0.601 4.800 4.170 0.049 0.000 0.294 46 I C -2.366 173.767 176.117 0.026 0.000 1.005 46 I CA -3.397 57.927 61.300 0.041 0.000 1.113 46 I CB 2.024 40.042 38.000 0.030 0.000 1.289 46 I HN -0.717 7.462 8.210 0.010 0.037 0.436 47 P HA 0.004 4.670 4.420 0.020 -0.233 0.267 47 P C 1.547 178.858 177.300 0.018 0.000 1.200 47 P CA -0.672 62.440 63.100 0.021 0.000 0.772 47 P CB 0.639 32.350 31.700 0.019 0.000 0.855 48 V N 3.612 123.537 119.914 0.017 0.000 2.370 48 V HA -0.496 3.637 4.120 0.022 0.000 0.252 48 V C 2.138 178.243 176.094 0.019 0.000 1.068 48 V CA 4.050 66.362 62.300 0.019 0.000 1.061 48 V CB -0.353 31.482 31.823 0.019 0.000 0.656 48 V HN 0.409 8.941 8.190 0.016 -0.332 0.455 49 S N -1.648 114.062 115.700 0.016 0.000 2.474 49 S HA -0.164 4.314 4.470 0.014 0.000 0.235 49 S C 0.301 174.910 174.600 0.015 0.000 0.997 49 S CA 2.446 60.655 58.200 0.014 0.000 0.949 49 S CB -0.441 62.766 63.200 0.012 0.000 0.766 49 S HN 0.241 8.540 8.310 0.016 0.020 0.517 50 K N -1.481 118.929 120.400 0.017 0.000 2.399 50 K HA 0.200 4.529 4.320 0.015 0.000 0.204 50 K C -1.667 174.945 176.600 0.020 0.000 1.023 50 K CA -0.673 55.624 56.287 0.017 0.000 1.127 50 K CB 0.445 32.955 32.500 0.017 0.000 0.856 50 K HN -0.089 7.988 8.250 0.018 0.183 0.514 51 Q N 0.312 120.125 119.800 0.023 0.000 2.490 51 Q HA 0.094 4.452 4.340 0.029 0.000 0.226 51 Q C -0.741 175.276 176.000 0.028 0.000 1.132 51 Q CA -0.950 54.870 55.803 0.028 0.000 0.928 51 Q CB -0.220 28.538 28.738 0.034 0.000 1.299 51 Q HN -0.603 7.502 8.270 0.021 0.178 0.528 52 T N 7.227 121.797 114.554 0.026 0.000 2.855 52 T HA -0.061 4.301 4.350 0.020 0.000 0.290 52 T C -0.920 173.797 174.700 0.028 0.000 0.941 52 T CA 0.197 62.311 62.100 0.023 0.000 1.030 52 T CB -0.084 68.796 68.868 0.019 0.000 0.935 52 T HN 0.009 8.265 8.240 0.025 0.000 0.564 53 L N 8.489 129.729 121.223 0.028 0.000 2.456 53 L HA -0.077 4.291 4.340 0.047 0.000 0.277 53 L C -1.090 175.792 176.870 0.020 0.000 1.124 53 L CA 0.197 55.056 54.840 0.031 0.000 0.880 53 L CB -0.192 41.881 42.059 0.023 0.000 1.192 53 L HN -0.003 8.242 8.230 0.024 0.000 0.463 54 I N 5.350 125.935 120.570 0.025 0.000 2.359 54 I HA 0.417 4.777 4.170 0.011 -0.184 0.284 54 I C -1.019 175.108 176.117 0.017 0.000 1.018 54 I CA -0.986 60.325 61.300 0.018 0.000 1.173 54 I CB 0.843 38.854 38.000 0.019 0.000 1.326 54 I HN 0.606 8.838 8.210 0.036 0.000 0.462 55 V N 2.474 122.392 119.914 0.006 0.000 2.350 55 V HA 0.887 5.289 4.120 0.011 -0.275 0.285 55 V C 0.087 176.181 176.094 0.001 0.000 1.014 55 V CA -3.116 59.184 62.300 0.001 0.000 0.831 55 V CB 1.763 33.574 31.823 -0.020 0.000 1.000 55 V HN 0.915 9.106 8.190 0.001 0.000 0.433 56 D N 8.382 128.786 120.400 0.006 0.000 3.046 56 D HA -0.421 4.224 4.640 0.008 0.000 0.210 56 D C -0.449 175.854 176.300 0.005 0.000 1.124 56 D CA 1.746 55.749 54.000 0.006 0.000 0.986 56 D CB -0.348 40.454 40.800 0.002 0.000 1.118 56 D HN 0.721 9.098 8.370 0.011 0.000 0.416 57 G N -5.069 103.734 108.800 0.006 0.000 2.284 57 G HA2 -0.355 3.610 3.960 0.007 0.000 0.201 57 G HA3 -0.355 3.608 3.960 0.005 0.000 0.201 57 G C -0.548 174.354 174.900 0.004 0.000 0.998 57 G CA -0.273 44.830 45.100 0.005 0.000 0.651 57 G HN 0.290 8.492 8.290 0.007 0.092 0.489 58 I N 2.786 123.357 120.570 0.001 0.000 2.428 58 I HA 0.020 4.190 4.170 -0.000 0.000 0.289 58 I C -1.146 174.971 176.117 -0.001 0.000 1.019 58 I CA 0.014 61.313 61.300 -0.001 0.000 1.351 58 I CB 1.180 39.177 38.000 -0.005 0.000 1.412 58 I HN -0.107 7.941 8.210 0.000 0.163 0.513 59 V N 7.268 127.182 119.914 0.000 0.000 2.461 59 V HA 0.584 4.947 4.120 0.004 -0.241 0.275 59 V C -0.267 175.826 176.094 -0.002 0.000 1.047 59 V CA -0.959 61.342 62.300 0.002 0.000 0.955 59 V CB 1.318 33.143 31.823 0.004 0.000 0.988 59 V HN 0.336 8.526 8.190 0.000 0.000 0.471 60 I N 10.541 131.109 120.570 -0.004 0.000 2.256 60 I HA 0.091 4.254 4.170 -0.012 0.000 0.294 60 I C -0.815 175.300 176.117 -0.003 0.000 1.127 60 I CA -1.255 60.039 61.300 -0.010 0.000 1.247 60 I CB -2.183 35.804 38.000 -0.022 0.000 1.460 60 I HN 0.503 8.606 8.210 -0.001 0.107 0.511 61 L N 8.300 129.522 121.223 -0.002 0.000 2.719 61 L HA 0.256 4.598 4.340 0.004 0.000 0.236 61 L C -1.267 175.603 176.870 0.000 0.000 1.221 61 L CA -0.764 54.077 54.840 0.001 0.000 1.048 61 L CB -0.732 41.329 42.059 0.003 0.000 1.364 61 L HN -0.225 8.003 8.230 -0.003 0.000 0.447 62 R N 0.666 121.165 120.500 -0.001 0.000 2.564 62 R HA 0.308 4.648 4.340 0.001 0.000 0.284 62 R C -0.711 175.589 176.300 0.001 0.000 1.031 62 R CA -1.559 54.540 56.100 -0.001 0.000 0.904 62 R CB 2.092 32.389 30.300 -0.005 0.000 1.199 62 R HN -0.572 7.697 8.270 -0.003 0.000 0.443 63 E N 1.250 121.452 120.200 0.004 0.000 2.447 63 E HA 0.011 4.366 4.350 0.007 0.000 0.204 63 E C 0.314 176.918 176.600 0.007 0.000 0.977 63 E CA 1.204 57.608 56.400 0.007 0.000 0.950 63 E CB 1.050 30.755 29.700 0.009 0.000 0.975 63 E HN 0.422 8.785 8.360 0.004 0.000 0.496 64 D N -2.117 118.286 120.400 0.005 0.000 2.323 64 D HA -0.153 4.491 4.640 0.008 0.000 0.209 64 D C 0.096 176.399 176.300 0.006 0.000 0.973 64 D CA 0.979 54.982 54.000 0.006 0.000 0.874 64 D CB -0.160 40.642 40.800 0.005 0.000 0.930 64 D HN -0.136 8.236 8.370 0.004 0.000 0.521 65 L N -0.189 121.036 121.223 0.003 0.000 2.334 65 L HA 0.196 4.539 4.340 0.005 0.000 0.277 65 L C -0.366 176.506 176.870 0.003 0.000 1.075 65 L CA -0.916 53.925 54.840 0.002 0.000 0.804 65 L CB 0.951 43.008 42.059 -0.003 0.000 1.174 65 L HN -0.690 7.498 8.230 0.001 0.043 0.438 66 T N 0.249 114.809 114.554 0.010 0.000 2.902 66 T HA 0.068 4.424 4.350 0.010 0.000 0.280 66 T C 1.118 175.822 174.700 0.006 0.000 0.992 66 T CA -1.335 60.774 62.100 0.015 0.000 1.015 66 T CB 1.183 70.072 68.868 0.035 0.000 1.044 66 T HN 0.107 8.355 8.240 0.013 0.000 0.520 67 V N 0.617 120.524 119.914 -0.012 0.000 2.759 67 V HA -0.260 3.811 4.120 -0.083 0.000 0.256 67 V C 1.290 177.383 176.094 -0.002 0.000 1.080 67 V CA 3.468 65.728 62.300 -0.066 0.000 1.101 67 V CB -0.200 31.529 31.823 -0.156 0.000 0.698 67 V HN 0.211 8.399 8.190 -0.004 0.000 0.477 68 E N 0.109 120.380 120.200 0.119 0.000 2.274 68 E HA -0.248 4.428 4.350 0.544 0.000 0.194 68 E C 1.334 178.018 176.600 0.139 0.000 0.996 68 E CA 2.518 59.090 56.400 0.286 0.000 0.840 68 E CB -0.216 29.651 29.700 0.278 0.000 0.772 68 E HN -0.272 8.115 8.360 0.100 0.033 0.491 69 Q N -1.892 117.949 119.800 0.068 0.000 2.123 69 Q HA -0.167 4.194 4.340 0.034 0.000 0.196 69 Q C 1.873 177.885 176.000 0.021 0.000 0.958 69 Q CA 2.095 57.918 55.803 0.035 0.000 0.841 69 Q CB 0.621 29.370 28.738 0.018 0.000 0.915 69 Q HN -0.200 7.948 8.270 0.056 0.156 0.455 70 C N -2.761 116.542 119.300 0.005 0.000 2.464 70 C HA -0.136 4.318 4.460 -0.011 0.000 0.278 70 C C -0.648 174.334 174.990 -0.014 0.000 1.375 70 C CA 1.888 60.896 59.018 -0.016 0.000 1.761 70 C CB 1.226 28.940 27.740 -0.043 0.000 1.944 70 C HN -0.561 7.671 8.230 0.002 0.000 0.509 71 Q N -4.380 115.424 119.800 0.007 0.000 2.478 71 Q HA -0.456 3.989 4.340 0.095 -0.047 0.286 71 Q C -1.196 174.780 176.000 -0.039 0.000 1.299 71 Q CA 0.490 56.314 55.803 0.035 0.000 0.826 71 Q CB -3.030 25.745 28.738 0.063 0.000 1.199 71 Q HN -0.079 8.075 8.270 0.020 0.128 0.451 72 I N 0.130 120.624 120.570 -0.126 0.000 2.471 72 I HA -0.222 3.872 4.170 -0.126 0.000 0.294 72 I C -0.383 175.606 176.117 -0.214 0.000 1.123 72 I CA 0.500 61.687 61.300 -0.187 0.000 1.336 72 I CB -0.998 36.825 38.000 -0.295 0.000 1.430 72 I HN -0.752 7.373 8.210 -0.141 0.000 0.533 73 V N 4.157 124.007 119.914 -0.107 0.000 2.713 73 V HA 0.593 4.664 4.120 -0.081 0.000 0.307 73 V C -1.234 174.854 176.094 -0.009 0.000 1.052 73 V CA -4.423 57.846 62.300 -0.052 0.000 0.967 73 V CB 0.136 31.967 31.823 0.012 0.000 1.019 73 V HN -0.414 7.733 8.190 -0.072 0.000 0.459 74 P HA 0.081 4.590 4.420 0.150 0.000 0.234 74 P C -0.167 177.168 177.300 0.058 0.000 1.167 74 P CA 1.502 64.659 63.100 0.096 0.000 0.763 74 P CB -0.049 31.712 31.700 0.102 0.000 0.835 75 T N -7.616 106.962 114.554 0.041 0.000 3.169 75 T HA -0.020 4.349 4.350 0.031 0.000 0.250 75 T C 0.019 174.734 174.700 0.025 0.000 1.111 75 T CA -0.029 62.090 62.100 0.032 0.000 1.010 75 T CB -0.134 68.753 68.868 0.033 0.000 0.984 75 T HN -0.304 7.879 8.240 0.038 0.080 0.537 76 S N 1.906 117.620 115.700 0.023 0.000 2.638 76 S HA 0.250 4.730 4.470 0.016 0.000 0.298 76 S C -1.541 173.075 174.600 0.027 0.000 1.111 76 S CA -1.146 57.064 58.200 0.017 0.000 1.027 76 S CB 2.694 65.895 63.200 0.002 0.000 1.064 76 S HN -0.701 7.540 8.310 0.027 0.084 0.525 77 D N 2.437 122.851 120.400 0.023 0.000 2.359 77 D HA -0.030 4.630 4.640 0.035 0.000 0.250 77 D C -1.264 175.058 176.300 0.037 0.000 1.264 77 D CA 0.552 54.569 54.000 0.029 0.000 0.911 77 D CB -0.091 40.722 40.800 0.022 0.000 1.056 77 D HN 0.353 8.733 8.370 0.017 0.000 0.499 78 I N 5.989 126.596 120.570 0.061 0.000 2.337 78 I HA 0.179 4.508 4.170 0.057 -0.125 0.285 78 I C -1.617 174.554 176.117 0.090 0.000 1.041 78 I CA -0.781 60.571 61.300 0.085 0.000 1.199 78 I CB 0.111 38.208 38.000 0.160 0.000 1.370 78 I HN -0.201 8.050 8.210 0.069 0.000 0.470 79 Q N 5.770 125.609 119.800 0.065 0.000 2.399 79 Q HA 0.742 5.290 4.340 0.062 -0.170 0.276 79 Q C -1.688 174.346 176.000 0.057 0.000 1.098 79 Q CA -2.165 53.672 55.803 0.057 0.000 0.827 79 Q CB 5.027 33.788 28.738 0.039 0.000 1.386 79 Q HN 0.488 8.790 8.270 0.053 0.000 0.443 80 L N 0.252 121.506 121.223 0.052 0.000 2.341 80 L HA 0.567 5.113 4.340 0.046 -0.178 0.278 80 L C -1.520 175.370 176.870 0.033 0.000 1.005 80 L CA -1.448 53.419 54.840 0.046 0.000 0.818 80 L CB 3.201 45.289 42.059 0.050 0.000 1.259 80 L HN 0.602 8.755 8.230 0.049 0.107 0.418 81 E N 4.390 124.607 120.200 0.028 0.000 2.102 81 E HA 0.388 4.876 4.350 0.022 -0.125 0.263 81 E C -0.670 175.943 176.600 0.021 0.000 0.894 81 E CA -2.173 54.240 56.400 0.023 0.000 0.746 81 E CB 2.278 31.990 29.700 0.019 0.000 1.129 81 E HN -0.245 8.133 8.360 0.029 0.000 0.416 82 V N 8.983 128.910 119.914 0.020 0.000 2.425 82 V HA -0.199 3.934 4.120 0.021 0.000 0.276 82 V C 0.034 176.137 176.094 0.016 0.000 1.017 82 V CA 1.248 63.560 62.300 0.019 0.000 1.062 82 V CB -0.393 31.442 31.823 0.020 0.000 0.997 82 V HN 0.178 8.671 8.190 0.020 -0.291 0.476 83 S N 10.825 126.535 115.700 0.016 0.000 2.488 83 S HA -0.092 4.385 4.470 0.012 0.000 0.278 83 S C -0.451 174.157 174.600 0.012 0.000 1.259 83 S CA 1.000 59.207 58.200 0.013 0.000 1.061 83 S CB 0.231 63.438 63.200 0.013 0.000 0.910 83 S HN -0.302 8.018 8.310 0.017 0.000 0.491 84 S N 0.000 115.706 115.700 0.010 0.000 2.498 84 S HA 0.000 4.476 4.470 0.010 0.000 0.327 84 S CA 0.000 58.206 58.200 0.009 0.000 1.107 84 S CB 0.000 63.205 63.200 0.008 0.000 0.593 84 S HN 0.000 8.316 8.310 0.010 0.000 0.517