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 2l2k_1_B DATA FIRST_RESID 43 DATA SEQUENCE PSGKNPVMIL NELRPGLKYD FLSESGESHA KSFVMSVVVD GQFFEGSGRN DATA SEQUENCE KKLAKARAAQ SALATVFNLH L 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 43 P HA 0.000 4.413 4.420 -0.012 0.000 0.000 43 P C 0.000 177.291 177.300 -0.015 0.000 0.000 43 P CA 0.000 63.091 63.100 -0.015 0.000 0.000 43 P CB 0.000 31.690 31.700 -0.017 0.000 0.000 44 S N 1.449 117.141 115.700 -0.012 0.000 2.555 44 S HA -0.092 4.371 4.470 -0.011 0.000 0.230 44 S C 0.253 174.845 174.600 -0.014 0.000 0.978 44 S CA 0.365 58.559 58.200 -0.011 0.000 0.934 44 S CB 0.457 63.652 63.200 -0.007 0.000 0.766 44 S HN 0.110 8.414 8.310 -0.011 0.000 0.533 45 G N 1.095 109.884 108.800 -0.018 0.000 2.381 45 G HA2 -0.145 3.798 3.960 -0.028 0.000 0.672 45 G HA3 -0.145 3.801 3.960 -0.023 0.000 0.672 45 G C -2.009 172.878 174.900 -0.021 0.000 1.324 45 G CA -0.732 44.354 45.100 -0.023 0.000 0.975 45 G HN -0.679 7.540 8.290 -0.017 0.061 0.593 46 K N -1.924 118.461 120.400 -0.025 0.000 2.582 46 K HA 0.167 4.476 4.320 -0.018 0.000 0.204 46 K C -1.394 175.190 176.600 -0.027 0.000 1.221 46 K CA -0.416 55.857 56.287 -0.023 0.000 1.048 46 K CB 0.460 32.946 32.500 -0.022 0.000 1.011 46 K HN -0.065 8.166 8.250 -0.031 0.000 0.597 47 N N -0.797 117.883 118.700 -0.033 0.000 2.405 47 N HA 0.370 5.088 4.740 -0.038 0.000 0.285 47 N C -1.611 173.872 175.510 -0.045 0.000 1.262 47 N CA -2.461 50.564 53.050 -0.041 0.000 0.773 47 N CB -0.342 38.115 38.487 -0.050 0.000 1.490 47 N HN -0.508 7.853 8.380 -0.032 0.000 0.486 48 P HA 0.019 4.401 4.420 -0.064 0.000 0.233 48 P C 0.537 177.791 177.300 -0.077 0.000 1.167 48 P CA 1.385 64.439 63.100 -0.078 0.000 0.770 48 P CB 0.327 31.958 31.700 -0.114 0.000 0.837 49 V N 0.151 120.025 119.914 -0.065 0.000 2.261 49 V HA -0.375 3.721 4.120 -0.040 0.000 0.246 49 V C 1.980 178.052 176.094 -0.037 0.000 1.047 49 V CA 4.021 66.284 62.300 -0.061 0.000 1.015 49 V CB -0.376 31.384 31.823 -0.105 0.000 0.642 49 V HN -0.585 7.570 8.190 -0.065 -0.004 0.446 50 M N -0.621 118.958 119.600 -0.034 0.000 2.175 50 M HA -0.322 4.150 4.480 -0.013 0.000 0.264 50 M C 1.805 178.115 176.300 0.017 0.000 1.063 50 M CA 2.386 57.678 55.300 -0.013 0.000 1.119 50 M CB -0.376 32.213 32.600 -0.018 0.000 1.377 50 M HN -0.334 8.237 8.290 -0.043 -0.307 0.415 51 I N -0.690 119.889 120.570 0.016 0.000 2.127 51 I HA -0.554 3.651 4.170 0.058 0.000 0.241 51 I C 2.106 178.302 176.117 0.132 0.000 1.075 51 I CA 3.917 65.251 61.300 0.056 0.000 1.334 51 I CB -0.431 37.590 38.000 0.034 0.000 1.040 51 I HN -0.746 7.460 8.210 -0.008 0.000 0.405 52 L N -0.470 120.806 121.223 0.088 0.000 1.989 52 L HA -0.535 4.065 4.340 0.433 0.000 0.211 52 L C 1.715 178.724 176.870 0.231 0.000 1.071 52 L CA 3.598 58.538 54.840 0.167 0.000 0.749 52 L CB -0.206 41.790 42.059 -0.106 0.000 0.890 52 L HN -0.329 7.898 8.230 -0.006 0.000 0.431 53 N N -2.506 116.265 118.700 0.119 0.000 2.573 53 N HA -0.222 4.590 4.740 0.120 0.000 0.187 53 N C 0.911 176.468 175.510 0.078 0.000 1.107 53 N CA 2.427 55.535 53.050 0.096 0.000 0.918 53 N CB 0.038 38.554 38.487 0.048 0.000 0.966 53 N HN -0.082 8.341 8.380 0.071 0.000 0.448 54 E N -2.452 117.798 120.200 0.083 0.000 2.330 54 E HA -0.047 4.325 4.350 0.037 0.000 0.200 54 E C 0.649 177.276 176.600 0.046 0.000 0.922 54 E CA 1.153 57.585 56.400 0.053 0.000 0.935 54 E CB 1.145 30.869 29.700 0.040 0.000 0.917 54 E HN -0.513 7.717 8.360 0.106 0.194 0.491 55 L N -0.340 120.933 121.223 0.083 0.000 2.023 55 L HA -0.187 4.125 4.340 -0.048 0.000 0.205 55 L C 0.317 177.122 176.870 -0.108 0.000 1.073 55 L CA 2.159 56.985 54.840 -0.023 0.000 0.745 55 L CB 1.326 43.383 42.059 -0.003 0.000 0.900 55 L HN 0.007 8.153 8.230 0.163 0.182 0.435 56 R N -2.098 118.402 120.500 0.000 0.000 2.984 56 R HA 0.380 4.697 4.340 -0.039 0.000 0.252 56 R C -2.555 173.816 176.300 0.118 0.000 1.842 56 R CA -2.691 53.402 56.100 -0.011 0.000 1.389 56 R CB 0.207 30.402 30.300 -0.175 0.000 1.454 56 R HN -0.340 8.052 8.270 0.202 0.000 0.578 57 P HA 0.039 4.534 4.420 0.125 0.000 0.277 57 P C -0.036 177.313 177.300 0.080 0.000 1.276 57 P CA -0.223 62.934 63.100 0.094 0.000 0.788 57 P CB 1.152 32.892 31.700 0.067 0.000 1.114 58 G N -1.736 107.113 108.800 0.082 0.000 2.245 58 G HA2 -0.292 3.705 3.960 0.061 0.000 0.130 58 G HA3 -0.292 3.704 3.960 0.060 0.000 0.130 58 G C -1.347 173.598 174.900 0.076 0.000 1.040 58 G CA -0.167 44.974 45.100 0.069 0.000 0.713 58 G HN 0.522 8.868 8.290 0.092 0.000 0.488 59 L N -6.003 115.276 121.223 0.093 0.000 2.211 59 L HA 0.839 5.272 4.340 0.055 -0.060 0.259 59 L C -1.470 175.460 176.870 0.100 0.000 1.031 59 L CA -1.995 52.890 54.840 0.074 0.000 0.877 59 L CB 1.683 43.768 42.059 0.042 0.000 1.457 59 L HN -0.559 7.739 8.230 0.114 0.000 0.466 60 K N -2.746 117.685 120.400 0.052 0.000 2.482 60 K HA 0.372 4.812 4.320 0.199 0.000 0.257 60 K C -2.017 174.604 176.600 0.034 0.000 0.969 60 K CA -0.683 55.672 56.287 0.114 0.000 0.842 60 K CB 4.287 36.842 32.500 0.090 0.000 1.359 60 K HN -0.009 8.221 8.250 -0.033 0.000 0.441 61 Y N -1.400 118.940 120.300 0.066 0.000 2.545 61 Y HA 0.338 5.036 4.550 0.062 -0.111 0.348 61 Y C -0.708 175.253 175.900 0.101 0.000 1.002 61 Y CA -0.825 57.316 58.100 0.069 0.000 1.039 61 Y CB 4.442 42.932 38.460 0.050 0.000 1.271 61 Y HN 0.157 8.632 8.280 0.325 0.000 0.467 62 D N 2.127 122.689 120.400 0.270 0.000 2.575 62 D HA 0.262 5.049 4.640 0.245 0.000 0.250 62 D C -1.526 174.930 176.300 0.260 0.000 1.279 62 D CA -0.439 53.707 54.000 0.243 0.000 0.925 62 D CB 3.041 43.964 40.800 0.205 0.000 1.261 62 D HN 0.661 9.046 8.370 0.238 0.128 0.567 63 F N 5.527 125.554 119.950 0.129 0.000 2.459 63 F HA -0.081 4.518 4.527 0.120 0.000 0.346 63 F C -1.736 174.132 175.800 0.113 0.000 1.128 63 F CA 1.154 59.222 58.000 0.113 0.000 1.268 63 F CB 0.998 40.049 39.000 0.085 0.000 1.161 63 F HN 0.250 8.794 8.300 0.407 0.000 0.583 64 L N 5.200 125.932 121.223 -0.820 0.000 2.333 64 L HA 0.385 4.540 4.340 -0.309 0.000 0.263 64 L C -0.266 176.069 176.870 -0.892 0.000 1.014 64 L CA -2.180 52.311 54.840 -0.582 0.000 0.820 64 L CB 3.224 45.139 42.059 -0.240 0.000 1.352 64 L HN 0.816 8.314 8.230 -1.029 0.114 0.421 65 S N 0.594 116.071 115.700 -0.371 0.000 2.589 65 S HA -0.132 4.311 4.470 -0.045 0.000 0.256 65 S C -0.319 174.173 174.600 -0.179 0.000 1.383 65 S CA 1.368 59.463 58.200 -0.174 0.000 0.983 65 S CB 0.320 63.481 63.200 -0.064 0.000 0.908 65 S HN 0.139 8.320 8.310 -0.216 0.000 0.572 66 E N -1.125 119.005 120.200 -0.117 0.000 2.316 66 E HA 0.394 4.619 4.350 -0.349 -0.084 0.258 66 E C -0.697 175.756 176.600 -0.244 0.000 0.952 66 E CA -1.636 54.585 56.400 -0.297 0.000 0.818 66 E CB 2.014 31.389 29.700 -0.541 0.000 1.260 66 E HN -0.026 8.310 8.360 -0.040 0.000 0.416 67 S N -0.649 114.865 115.700 -0.309 0.000 2.656 67 S HA 0.260 4.634 4.470 -0.160 0.000 0.273 67 S C -1.467 172.998 174.600 -0.226 0.000 1.168 67 S CA -0.124 57.952 58.200 -0.206 0.000 0.817 67 S CB 2.618 65.728 63.200 -0.149 0.000 1.146 67 S HN 0.140 8.177 8.310 -0.456 0.000 0.475 68 G N -0.008 108.694 108.800 -0.163 0.000 2.829 68 G HA2 -0.302 3.574 3.960 -0.141 0.000 0.628 68 G HA3 -0.302 3.544 3.960 -0.190 0.000 0.628 68 G C -1.774 173.017 174.900 -0.182 0.000 1.412 68 G CA -0.445 44.553 45.100 -0.171 0.000 0.864 68 G HN 0.182 8.395 8.290 -0.128 0.000 0.544 69 E N 0.629 120.683 120.200 -0.244 0.000 2.351 69 E HA 0.052 4.332 4.350 -0.116 0.000 0.255 69 E C 1.338 177.796 176.600 -0.237 0.000 1.188 69 E CA -0.959 55.298 56.400 -0.239 0.000 0.940 69 E CB 0.634 30.137 29.700 -0.328 0.000 1.094 69 E HN 0.143 8.325 8.360 -0.297 0.000 0.474 70 S N -0.453 115.203 115.700 -0.072 0.000 2.507 70 S HA -0.193 4.286 4.470 0.016 0.000 0.235 70 S C -0.102 174.524 174.600 0.044 0.000 0.988 70 S CA 1.976 60.188 58.200 0.020 0.000 0.944 70 S CB -0.044 63.210 63.200 0.089 0.000 0.762 70 S HN 0.418 8.735 8.310 0.012 0.000 0.526 71 H N -4.886 114.198 119.070 0.024 0.000 2.652 71 H HA 0.246 4.822 4.556 0.033 0.000 0.274 71 H C -0.968 174.373 175.328 0.022 0.000 1.021 71 H CA -0.474 55.589 56.048 0.025 0.000 1.187 71 H CB 0.018 29.790 29.762 0.017 0.000 1.505 71 H HN -0.334 7.630 8.280 -0.428 0.059 0.530 72 A N 0.073 122.702 122.820 -0.319 0.000 2.622 72 A HA 0.088 4.365 4.320 -0.071 0.000 0.283 72 A C -0.671 176.821 177.584 -0.153 0.000 0.998 72 A CA -0.111 51.807 52.037 -0.198 0.000 0.985 72 A CB 1.019 19.856 19.000 -0.272 0.000 1.236 72 A HN -0.394 7.328 8.150 -0.425 0.173 0.559 73 K N 1.107 121.433 120.400 -0.124 0.000 2.440 73 K HA 0.031 4.388 4.320 -0.240 -0.181 0.270 73 K C -0.229 176.285 176.600 -0.144 0.000 0.980 73 K CA 0.260 56.451 56.287 -0.160 0.000 0.953 73 K CB 0.688 33.155 32.500 -0.055 0.000 0.925 73 K HN -0.510 7.686 8.250 -0.090 0.000 0.497 74 S N 0.120 115.593 115.700 -0.379 0.000 2.588 74 S HA 0.773 5.415 4.470 0.045 -0.145 0.275 74 S C -1.574 172.651 174.600 -0.624 0.000 1.130 74 S CA -1.141 56.912 58.200 -0.245 0.000 0.855 74 S CB 3.254 66.378 63.200 -0.127 0.000 1.116 74 S HN -0.028 7.949 8.310 -0.554 0.000 0.472 75 F N -3.021 116.940 119.950 0.019 0.000 2.692 75 F HA 0.455 5.094 4.527 -0.030 -0.130 0.320 75 F C -2.031 173.733 175.800 -0.060 0.000 1.123 75 F CA -0.830 57.177 58.000 0.012 0.000 0.961 75 F CB 4.357 43.465 39.000 0.180 0.000 1.383 75 F HN 0.897 9.346 8.300 0.248 0.000 0.483 76 V N -1.998 117.907 119.914 -0.014 0.000 3.114 76 V HA 0.524 4.793 4.120 0.045 -0.123 0.308 76 V C -2.415 173.602 176.094 -0.128 0.000 1.168 76 V CA -2.321 59.946 62.300 -0.055 0.000 1.015 76 V CB 4.661 36.439 31.823 -0.075 0.000 1.050 76 V HN 0.099 8.146 8.190 -0.237 0.000 0.433 77 M N 6.391 125.998 119.600 0.011 0.000 2.324 77 M HA 0.458 5.002 4.480 0.107 0.000 0.288 77 M C -2.528 173.813 176.300 0.069 0.000 1.097 77 M CA -1.660 53.703 55.300 0.104 0.000 0.928 77 M CB 4.003 36.724 32.600 0.202 0.000 1.648 77 M HN 0.132 8.436 8.290 0.024 0.000 0.460 78 S N 3.657 119.399 115.700 0.070 0.000 2.715 78 S HA 0.666 5.102 4.470 -0.199 -0.086 0.307 78 S C -1.604 172.916 174.600 -0.133 0.000 1.119 78 S CA -2.338 55.800 58.200 -0.104 0.000 0.937 78 S CB 3.330 66.490 63.200 -0.065 0.000 1.150 78 S HN 0.925 9.194 8.310 0.136 0.123 0.521 79 V N -3.173 116.501 119.914 -0.400 0.000 3.206 79 V HA 0.407 4.339 4.120 -0.500 -0.112 0.305 79 V C -1.520 174.439 176.094 -0.226 0.000 1.257 79 V CA -1.137 60.872 62.300 -0.486 0.000 1.057 79 V CB 3.948 35.284 31.823 -0.812 0.000 1.075 79 V HN 0.424 8.190 8.190 -0.706 0.000 0.443 80 V N 2.485 122.318 119.914 -0.136 0.000 2.488 80 V HA 0.491 4.906 4.120 0.125 -0.221 0.293 80 V C -1.401 174.706 176.094 0.021 0.000 1.027 80 V CA -0.568 61.760 62.300 0.047 0.000 0.862 80 V CB 2.546 34.432 31.823 0.106 0.000 1.008 80 V HN 0.799 8.722 8.190 -0.281 0.098 0.428 81 V N 7.544 127.526 119.914 0.114 0.000 2.531 81 V HA 0.320 4.473 4.120 0.055 0.000 0.301 81 V C -0.699 175.487 176.094 0.152 0.000 1.034 81 V CA -1.355 61.005 62.300 0.100 0.000 0.865 81 V CB 3.119 34.965 31.823 0.039 0.000 0.995 81 V HN -0.284 8.040 8.190 0.222 0.000 0.424 82 D N 5.091 125.558 120.400 0.111 0.000 3.067 82 D HA -0.329 4.359 4.640 0.080 0.000 0.216 82 D C 0.253 176.605 176.300 0.087 0.000 1.162 82 D CA 1.410 55.471 54.000 0.101 0.000 0.960 82 D CB -0.151 40.722 40.800 0.121 0.000 1.129 82 D HN 0.694 9.119 8.370 0.091 0.000 0.408 83 G N -5.498 103.354 108.800 0.087 0.000 2.218 83 G HA2 -0.358 3.637 3.960 0.059 0.000 0.216 83 G HA3 -0.358 3.633 3.960 0.051 0.000 0.216 83 G C -0.477 174.461 174.900 0.063 0.000 0.994 83 G CA -0.298 44.841 45.100 0.065 0.000 0.637 83 G HN -0.010 8.251 8.290 0.096 0.087 0.505 84 Q N -0.093 119.759 119.800 0.087 0.000 2.407 84 Q HA 0.187 4.504 4.340 -0.038 0.000 0.214 84 Q C -1.691 174.306 176.000 -0.004 0.000 1.043 84 Q CA -0.508 55.296 55.803 0.002 0.000 0.983 84 Q CB 1.436 30.189 28.738 0.024 0.000 1.211 84 Q HN -0.256 7.931 8.270 0.135 0.164 0.564 85 F N -0.804 118.857 119.950 -0.482 0.000 2.576 85 F HA 0.757 5.395 4.527 -0.133 -0.191 0.313 85 F C -1.496 173.826 175.800 -0.796 0.000 1.078 85 F CA -2.094 55.675 58.000 -0.384 0.000 0.921 85 F CB 3.333 42.197 39.000 -0.228 0.000 1.232 85 F HN -0.023 8.011 8.300 -0.445 0.000 0.459 86 F N 3.183 122.502 119.950 -1.053 0.000 2.643 86 F HA 0.374 4.633 4.527 -0.447 0.000 0.314 86 F C -2.091 173.150 175.800 -0.931 0.000 1.096 86 F CA -1.153 56.408 58.000 -0.732 0.000 0.953 86 F CB 4.335 43.085 39.000 -0.417 0.000 1.345 86 F HN 0.242 7.777 8.300 -1.275 0.000 0.468 87 E N -0.483 119.568 120.200 -0.249 0.000 2.433 87 E HA 0.526 4.888 4.350 -0.204 -0.135 0.278 87 E C -1.285 175.291 176.600 -0.039 0.000 0.976 87 E CA -1.472 54.832 56.400 -0.160 0.000 0.793 87 E CB 4.263 33.926 29.700 -0.062 0.000 1.311 87 E HN 0.185 8.512 8.360 -0.055 0.000 0.460 88 G N 0.995 109.788 108.800 -0.011 0.000 2.269 88 G HA2 0.254 4.220 3.960 0.011 0.000 0.297 88 G HA3 0.254 4.316 3.960 0.012 -0.095 0.297 88 G C -2.411 172.505 174.900 0.028 0.000 1.340 88 G CA 0.519 45.626 45.100 0.011 0.000 1.240 88 G HN -0.162 8.121 8.290 -0.012 0.000 0.596 89 S N 3.086 118.802 115.700 0.028 0.000 2.681 89 S HA 0.707 5.326 4.470 0.053 -0.117 0.270 89 S C -0.159 174.481 174.600 0.066 0.000 1.209 89 S CA -0.892 57.334 58.200 0.043 0.000 0.988 89 S CB 1.816 65.029 63.200 0.021 0.000 1.006 89 S HN -0.081 8.241 8.310 0.020 0.000 0.558 90 G N -2.349 106.515 108.800 0.107 0.000 2.451 90 G HA2 0.167 4.175 3.960 0.080 0.000 0.292 90 G HA3 0.167 4.192 3.960 0.108 0.000 0.292 90 G C -1.942 173.076 174.900 0.197 0.000 1.427 90 G CA 0.406 45.576 45.100 0.117 0.000 0.792 90 G HN 0.256 8.623 8.290 0.130 0.000 0.498 91 R N -3.158 117.442 120.500 0.166 0.000 2.235 91 R HA -0.093 4.547 4.340 0.213 -0.172 0.213 91 R C -1.025 175.484 176.300 0.348 0.000 1.059 91 R CA 1.374 57.605 56.100 0.217 0.000 0.997 91 R CB 0.144 30.518 30.300 0.123 0.000 0.884 91 R HN 0.380 8.716 8.270 0.110 0.000 0.462 92 N N -5.346 113.475 118.700 0.201 0.000 2.853 92 N HA 0.097 4.625 4.740 -0.353 0.000 0.258 92 N C -0.842 174.585 175.510 -0.137 0.000 1.444 92 N CA -1.675 51.325 53.050 -0.083 0.000 0.837 92 N CB 2.363 40.795 38.487 -0.091 0.000 1.489 92 N HN -0.827 7.605 8.380 0.155 0.041 0.529 93 K N -1.306 118.894 120.400 -0.334 0.000 2.097 93 K HA -0.371 3.963 4.320 0.022 0.000 0.206 93 K C 1.762 178.326 176.600 -0.059 0.000 1.049 93 K CA 4.143 60.340 56.287 -0.150 0.000 0.933 93 K CB -0.277 32.065 32.500 -0.264 0.000 0.717 93 K HN 0.356 8.295 8.250 -0.519 0.000 0.442 94 K N -0.226 120.122 120.400 -0.088 0.000 2.057 94 K HA -0.249 4.025 4.320 -0.075 0.000 0.206 94 K C 2.453 179.035 176.600 -0.030 0.000 1.050 94 K CA 2.880 59.128 56.287 -0.065 0.000 0.935 94 K CB -0.203 32.255 32.500 -0.070 0.000 0.715 94 K HN -0.567 7.701 8.250 -0.123 -0.091 0.439 95 L N -0.643 120.574 121.223 -0.010 0.000 2.046 95 L HA -0.260 4.081 4.340 0.000 0.000 0.208 95 L C 1.743 178.632 176.870 0.031 0.000 1.077 95 L CA 2.614 57.462 54.840 0.013 0.000 0.747 95 L CB -0.974 41.105 42.059 0.032 0.000 0.896 95 L HN 0.264 8.879 8.230 -0.019 -0.397 0.432 96 A N -0.704 122.153 122.820 0.061 0.000 1.865 96 A HA -0.341 4.173 4.320 0.073 -0.150 0.217 96 A C 1.892 179.516 177.584 0.067 0.000 1.191 96 A CA 3.060 55.147 52.037 0.083 0.000 0.623 96 A CB -0.852 18.235 19.000 0.145 0.000 0.826 96 A HN -0.161 8.029 8.150 0.066 0.000 0.444 97 K N -1.407 119.028 120.400 0.057 0.000 2.147 97 K HA -0.310 4.090 4.320 0.134 0.000 0.205 97 K C 2.072 178.684 176.600 0.020 0.000 1.049 97 K CA 2.858 59.173 56.287 0.047 0.000 0.936 97 K CB 0.004 32.465 32.500 -0.064 0.000 0.722 97 K HN -0.469 7.809 8.250 0.047 0.000 0.446 98 A N -1.335 121.478 122.820 -0.011 0.000 1.930 98 A HA -0.321 3.972 4.320 -0.045 0.000 0.217 98 A C 1.658 179.221 177.584 -0.035 0.000 1.175 98 A CA 3.228 55.247 52.037 -0.031 0.000 0.627 98 A CB -0.622 18.359 19.000 -0.031 0.000 0.815 98 A HN 0.100 8.147 8.150 -0.009 0.097 0.443 99 R N -0.703 119.788 120.500 -0.015 0.000 2.066 99 R HA -0.327 3.990 4.340 -0.038 0.000 0.232 99 R C 2.017 178.293 176.300 -0.039 0.000 1.131 99 R CA 3.227 59.313 56.100 -0.023 0.000 0.955 99 R CB 0.130 30.431 30.300 0.001 0.000 0.851 99 R HN -0.229 7.960 8.270 0.003 0.083 0.432 100 A N -1.891 120.922 122.820 -0.011 0.000 1.930 100 A HA -0.079 4.379 4.320 -0.038 -0.161 0.217 100 A C 1.820 179.340 177.584 -0.107 0.000 1.175 100 A CA 2.754 54.773 52.037 -0.030 0.000 0.627 100 A CB -0.508 18.505 19.000 0.022 0.000 0.815 100 A HN 0.050 8.211 8.150 0.019 0.000 0.443 101 A N -1.812 120.986 122.820 -0.035 0.000 1.929 101 A HA -0.293 3.949 4.320 -0.130 0.000 0.216 101 A C 1.714 179.143 177.584 -0.258 0.000 1.176 101 A CA 2.756 54.739 52.037 -0.090 0.000 0.628 101 A CB -0.672 18.350 19.000 0.037 0.000 0.816 101 A HN 0.422 8.477 8.150 0.028 0.112 0.444 102 Q N -0.444 119.230 119.800 -0.211 0.000 2.124 102 Q HA -0.330 3.833 4.340 -0.294 0.000 0.202 102 Q C 2.050 177.853 176.000 -0.329 0.000 0.977 102 Q CA 3.239 58.885 55.803 -0.261 0.000 0.850 102 Q CB -0.625 28.000 28.738 -0.188 0.000 0.901 102 Q HN -0.120 8.067 8.270 -0.139 0.000 0.429 103 S N 0.870 116.397 115.700 -0.289 0.000 2.355 103 S HA -0.337 4.018 4.470 -0.191 0.000 0.222 103 S C 1.881 176.048 174.600 -0.723 0.000 1.031 103 S CA 3.209 61.239 58.200 -0.284 0.000 0.993 103 S CB -0.122 63.050 63.200 -0.046 0.000 0.859 103 S HN -0.391 7.711 8.310 -0.217 0.078 0.453 104 A N 2.006 124.136 122.820 -1.150 0.000 1.933 104 A HA -0.307 1.823 4.320 -3.649 0.000 0.218 104 A C 1.540 178.514 177.584 -1.017 0.000 1.175 104 A CA 3.020 53.998 52.037 -1.765 0.000 0.628 104 A CB -0.579 17.736 19.000 -1.142 0.000 0.814 104 A HN -0.021 7.669 8.150 -0.766 0.000 0.444 105 L N -0.985 119.729 121.223 -0.848 0.000 1.948 105 L HA -0.432 2.803 4.340 -1.842 0.000 0.212 105 L C 1.518 177.967 176.870 -0.703 0.000 1.074 105 L CA 2.982 57.160 54.840 -1.104 0.000 0.753 105 L CB -0.200 41.351 42.059 -0.846 0.000 0.888 105 L HN 0.257 7.955 8.230 -0.706 0.108 0.432 106 A N -2.587 119.974 122.820 -0.432 0.000 1.917 106 A HA -0.377 3.907 4.320 -0.128 -0.042 0.219 106 A C 2.382 179.924 177.584 -0.071 0.000 1.182 106 A CA 2.880 54.797 52.037 -0.200 0.000 0.633 106 A CB -0.632 18.247 19.000 -0.201 0.000 0.819 106 A HN -0.142 7.734 8.150 -0.457 0.000 0.448 107 T N 0.387 114.886 114.554 -0.092 0.000 2.698 107 T HA -0.345 4.068 4.350 0.104 0.000 0.260 107 T C 2.377 177.146 174.700 0.115 0.000 1.044 107 T CA 4.747 66.894 62.100 0.079 0.000 1.149 107 T CB 0.139 69.180 68.868 0.289 0.000 0.864 107 T HN -0.552 7.539 8.240 -0.237 0.007 0.419 108 V N 1.219 121.181 119.914 0.081 0.000 2.515 108 V HA -0.390 3.854 4.120 0.207 0.000 0.250 108 V C 1.193 177.502 176.094 0.358 0.000 1.058 108 V CA 3.379 65.806 62.300 0.212 0.000 1.064 108 V CB -0.128 31.814 31.823 0.198 0.000 0.675 108 V HN -0.300 7.818 8.190 -0.119 0.000 0.461 109 F N -2.355 117.580 119.950 -0.025 0.000 2.789 109 F HA 0.064 4.586 4.527 -0.009 0.000 0.300 109 F C -0.255 175.547 175.800 0.003 0.000 1.132 109 F CA -1.544 56.446 58.000 -0.016 0.000 1.404 109 F CB -0.848 38.132 39.000 -0.033 0.000 1.114 109 F HN 0.393 8.815 8.300 0.237 0.021 0.584 110 N N -4.071 114.746 118.700 0.194 0.000 2.708 110 N HA -0.442 4.365 4.740 0.111 0.000 0.251 110 N C -1.286 174.297 175.510 0.121 0.000 1.123 110 N CA 1.638 54.764 53.050 0.126 0.000 0.739 110 N CB -1.610 36.934 38.487 0.095 0.000 1.113 110 N HN -0.329 7.976 8.380 0.185 0.186 0.561 111 L N -3.465 117.845 121.223 0.145 0.000 2.225 111 L HA 0.451 4.866 4.340 0.126 0.000 0.257 111 L C -1.034 175.923 176.870 0.144 0.000 1.101 111 L CA -1.518 53.407 54.840 0.141 0.000 1.073 111 L CB 3.839 45.996 42.059 0.164 0.000 1.627 111 L HN -0.594 7.694 8.230 0.164 0.040 0.518 112 H N -1.144 117.943 119.070 0.030 0.000 2.946 112 H HA 0.288 4.831 4.556 -0.021 0.000 0.365 112 H C -1.013 174.312 175.328 -0.005 0.000 1.197 112 H CA -1.625 54.423 56.048 -0.000 0.000 1.131 112 H CB 2.664 32.429 29.762 0.004 0.000 1.849 112 H HN 0.003 8.394 8.280 0.185 0.000 0.555 113 L N 0.000 121.011 121.223 -0.353 0.000 0.000 113 L HA 0.000 4.286 4.340 -0.090 0.000 0.000 113 L CA 0.000 54.761 54.840 -0.133 0.000 0.000 113 L CB 0.000 41.908 42.059 -0.251 0.000 0.000 113 L HN 0.000 7.510 8.230 -1.200 0.000 0.000