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 1krt_1_A DATA FIRST_RESID 40 DATA SEQUENCE FRRDHTSDQL HAEFDGKENE ELEALNIEVA VAGRMMTRRI MGKASFVTLQ DATA SEQUENCE DVGGRIQLYV ARDDLPEGVY NEQFKKWDLG DILGAKGKLF KTKTGELSIH DATA SEQUENCE CTELRLLTKA 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 40 F HA 0.000 2.845 4.527 -2.803 0.000 0.279 40 F C 0.000 175.503 175.800 -0.496 0.000 0.967 40 F CA 0.000 57.352 58.000 -1.080 0.000 1.383 40 F CB 0.000 38.647 39.000 -0.588 0.000 1.145 41 R N 1.436 121.797 120.500 -0.233 0.000 2.306 41 R HA 0.119 4.486 4.340 0.046 0.000 0.183 41 R C -1.811 174.534 176.300 0.075 0.000 0.937 41 R CA 0.488 56.594 56.100 0.010 0.000 1.118 41 R CB 2.754 33.055 30.300 0.002 0.000 1.224 41 R HN 0.224 8.333 8.270 -0.268 0.000 0.597 42 R N -0.867 119.681 120.500 0.080 0.000 2.983 42 R HA 0.083 4.479 4.340 0.055 -0.023 0.290 42 R C -2.472 173.842 176.300 0.024 0.000 1.327 42 R CA 0.131 56.261 56.100 0.050 0.000 1.062 42 R CB 0.811 31.128 30.300 0.029 0.000 1.307 42 R HN -0.166 8.153 8.270 0.082 0.000 0.389 43 D N 2.422 122.816 120.400 -0.010 0.000 2.686 43 D HA -0.354 4.214 4.640 -0.119 0.000 0.235 43 D C 0.321 176.604 176.300 -0.027 0.000 1.160 43 D CA 1.505 55.469 54.000 -0.061 0.000 0.645 43 D CB -1.942 38.833 40.800 -0.042 0.000 1.039 43 D HN 0.265 8.594 8.370 -0.003 0.038 0.423 44 H N -2.576 116.418 119.070 -0.127 0.000 2.485 44 H HA -0.417 4.207 4.556 -0.123 -0.142 0.402 44 H C -0.241 175.032 175.328 -0.091 0.000 2.221 44 H CA 1.267 57.230 56.048 -0.143 0.000 1.322 44 H CB 0.007 29.599 29.762 -0.282 0.000 1.453 44 H HN 0.284 8.437 8.280 -0.001 0.126 0.439 45 T N -3.305 111.300 114.554 0.085 0.000 2.882 45 T HA 0.100 4.469 4.350 0.032 0.000 0.287 45 T C -0.820 173.903 174.700 0.039 0.000 1.014 45 T CA -0.182 61.943 62.100 0.041 0.000 1.049 45 T CB 1.064 69.947 68.868 0.025 0.000 1.001 45 T HN -0.028 8.259 8.240 0.077 0.000 0.525 46 S N -3.716 112.018 115.700 0.055 0.000 2.474 46 S HA -0.033 4.451 4.470 0.023 0.000 0.223 46 S C 0.166 174.869 174.600 0.171 0.000 0.880 46 S CA 0.343 58.596 58.200 0.089 0.000 1.579 46 S CB 1.047 64.329 63.200 0.138 0.000 1.264 46 S HN -0.267 8.072 8.310 0.049 0.000 0.616 47 D N 3.459 123.920 120.400 0.101 0.000 2.191 47 D HA -0.337 4.347 4.640 0.073 0.000 0.195 47 D C 2.054 178.414 176.300 0.098 0.000 1.003 47 D CA 3.277 57.325 54.000 0.081 0.000 0.867 47 D CB -0.382 40.440 40.800 0.036 0.000 0.926 47 D HN 0.706 9.114 8.370 0.062 0.000 0.450 48 Q N -1.533 118.316 119.800 0.081 0.000 2.123 48 Q HA -0.140 4.240 4.340 0.067 0.000 0.199 48 Q C 1.976 178.025 176.000 0.082 0.000 0.966 48 Q CA 2.595 58.441 55.803 0.072 0.000 0.845 48 Q CB -0.165 28.608 28.738 0.058 0.000 0.907 48 Q HN 0.338 8.632 8.270 0.070 0.017 0.439 49 L N -3.682 117.578 121.223 0.062 0.000 2.249 49 L HA 0.065 4.521 4.340 0.140 -0.032 0.207 49 L C 1.824 178.696 176.870 0.005 0.000 1.090 49 L CA 2.660 57.535 54.840 0.057 0.000 0.802 49 L CB -0.530 41.500 42.059 -0.048 0.000 0.947 49 L HN -0.295 7.843 8.230 0.051 0.122 0.453 50 H N 0.025 119.111 119.070 0.027 0.000 2.422 50 H HA -0.345 4.251 4.556 0.066 0.000 0.298 50 H C 1.468 176.830 175.328 0.056 0.000 1.098 50 H CA 4.079 60.148 56.048 0.035 0.000 1.315 50 H CB -0.100 29.658 29.762 -0.006 0.000 1.382 50 H HN 0.257 8.625 8.280 0.146 0.000 0.523 51 A N -1.853 121.053 122.820 0.143 0.000 1.930 51 A HA -0.205 4.170 4.320 0.091 0.000 0.217 51 A C 1.004 178.638 177.584 0.083 0.000 1.175 51 A CA 2.020 54.114 52.037 0.095 0.000 0.627 51 A CB 0.153 19.198 19.000 0.076 0.000 0.815 51 A HN -0.429 7.730 8.150 0.146 0.079 0.443 52 E N -2.498 117.760 120.200 0.098 0.000 2.094 52 E HA -0.104 4.284 4.350 0.065 0.000 0.193 52 E C 1.617 178.281 176.600 0.107 0.000 0.950 52 E CA 1.494 57.951 56.400 0.095 0.000 0.842 52 E CB 0.656 30.422 29.700 0.109 0.000 0.816 52 E HN -0.526 7.658 8.360 0.106 0.240 0.465 53 F N -0.639 119.271 119.950 -0.066 0.000 2.111 53 F HA -0.350 4.142 4.527 -0.058 0.000 0.300 53 F C 0.782 176.544 175.800 -0.065 0.000 1.088 53 F CA 3.010 60.960 58.000 -0.084 0.000 1.243 53 F CB 0.265 39.166 39.000 -0.165 0.000 0.996 53 F HN -0.123 8.251 8.300 0.332 0.125 0.483 54 D N -2.424 118.059 120.400 0.138 0.000 2.389 54 D HA -0.338 4.490 4.640 0.077 -0.142 0.278 54 D C 0.387 176.707 176.300 0.033 0.000 1.398 54 D CA 1.951 55.997 54.000 0.077 0.000 1.090 54 D CB -1.176 39.676 40.800 0.087 0.000 1.108 54 D HN -0.824 7.616 8.370 0.156 0.023 0.532 55 G N 4.588 113.393 108.800 0.008 0.000 3.736 55 G HA2 -0.214 3.743 3.960 -0.005 0.000 0.196 55 G HA3 -0.214 3.742 3.960 -0.007 0.000 0.196 55 G C -0.592 174.286 174.900 -0.036 0.000 1.811 55 G CA -0.325 44.769 45.100 -0.010 0.000 1.175 55 G HN -0.407 7.887 8.290 0.008 0.000 0.429 56 K N 2.793 123.154 120.400 -0.065 0.000 2.581 56 K HA -0.335 3.939 4.320 -0.077 0.000 0.273 56 K C -0.950 175.594 176.600 -0.093 0.000 0.977 56 K CA 1.488 57.715 56.287 -0.100 0.000 0.981 56 K CB 0.261 32.651 32.500 -0.183 0.000 0.859 56 K HN 0.039 8.253 8.250 -0.060 0.000 0.512 57 E N -0.178 119.970 120.200 -0.088 0.000 2.280 57 E HA 0.043 4.363 4.350 -0.049 0.000 0.264 57 E C 0.886 177.439 176.600 -0.080 0.000 1.064 57 E CA -0.984 55.378 56.400 -0.064 0.000 0.900 57 E CB 2.090 31.763 29.700 -0.046 0.000 1.123 57 E HN -0.358 8.160 8.360 -0.091 -0.212 0.418 58 N N 2.668 121.340 118.700 -0.047 0.000 2.011 58 N HA -0.386 4.336 4.740 -0.030 0.000 0.199 58 N C 1.471 176.955 175.510 -0.043 0.000 1.047 58 N CA 4.168 57.199 53.050 -0.032 0.000 0.863 58 N CB -0.201 38.288 38.487 0.004 0.000 1.056 58 N HN 0.504 8.867 8.380 -0.029 0.000 0.427 59 E N -0.942 119.240 120.200 -0.029 0.000 2.136 59 E HA -0.506 3.926 4.350 -0.008 -0.086 0.208 59 E C 2.505 179.081 176.600 -0.041 0.000 1.035 59 E CA 3.394 59.781 56.400 -0.023 0.000 0.838 59 E CB -0.003 29.685 29.700 -0.020 0.000 0.748 59 E HN -0.545 8.076 8.360 -0.022 -0.274 0.459 60 E N -0.979 119.179 120.200 -0.070 0.000 2.006 60 E HA -0.278 4.027 4.350 -0.075 0.000 0.192 60 E C 2.478 178.970 176.600 -0.180 0.000 0.993 60 E CA 2.614 58.951 56.400 -0.105 0.000 0.808 60 E CB -0.244 29.392 29.700 -0.108 0.000 0.764 60 E HN -0.714 7.576 8.360 -0.067 0.030 0.449 61 L N -1.970 119.092 121.223 -0.268 0.000 2.123 61 L HA -0.451 3.348 4.340 -0.901 0.000 0.217 61 L C 2.142 178.818 176.870 -0.323 0.000 1.081 61 L CA 3.363 57.888 54.840 -0.525 0.000 0.772 61 L CB -0.884 40.981 42.059 -0.324 0.000 0.890 61 L HN 0.255 8.184 8.230 -0.211 0.175 0.437 62 E N -3.000 117.135 120.200 -0.108 0.000 2.060 62 E HA -0.248 4.143 4.350 0.069 0.000 0.189 62 E C 2.528 179.139 176.600 0.018 0.000 0.974 62 E CA 1.925 58.329 56.400 0.007 0.000 0.808 62 E CB -0.065 29.644 29.700 0.015 0.000 0.768 62 E HN -0.236 8.015 8.360 -0.104 0.047 0.453 63 A N -0.291 122.520 122.820 -0.015 0.000 1.958 63 A HA -0.222 4.103 4.320 0.008 0.000 0.221 63 A C 1.438 179.033 177.584 0.018 0.000 1.178 63 A CA 2.550 54.585 52.037 -0.003 0.000 0.642 63 A CB 0.094 19.081 19.000 -0.023 0.000 0.816 63 A HN -0.354 7.572 8.150 -0.041 0.199 0.453 64 L N -7.473 113.758 121.223 0.014 0.000 2.515 64 L HA 0.210 4.589 4.340 0.065 0.000 0.223 64 L C -0.348 176.618 176.870 0.160 0.000 1.079 64 L CA 0.211 55.093 54.840 0.070 0.000 0.857 64 L CB 0.648 42.735 42.059 0.046 0.000 1.050 64 L HN -0.550 7.641 8.230 -0.035 0.018 0.476 65 N N -0.091 118.719 118.700 0.183 0.000 1.862 65 N HA -0.431 4.701 4.740 0.525 -0.077 0.319 65 N C -1.343 174.305 175.510 0.230 0.000 1.216 65 N CA 1.444 54.670 53.050 0.293 0.000 0.806 65 N CB 0.234 38.844 38.487 0.206 0.000 1.023 65 N HN -0.681 7.571 8.380 0.089 0.182 0.495 66 I N 0.795 121.495 120.570 0.216 0.000 2.582 66 I HA 0.223 4.494 4.170 0.168 0.000 0.292 66 I C -2.384 173.765 176.117 0.053 0.000 1.066 66 I CA -1.887 59.485 61.300 0.120 0.000 1.053 66 I CB 3.384 41.415 38.000 0.053 0.000 1.241 66 I HN 0.078 8.458 8.210 0.282 0.000 0.421 67 E N 8.273 128.505 120.200 0.053 0.000 2.070 67 E HA 0.353 4.772 4.350 -0.040 -0.093 0.261 67 E C -1.646 174.705 176.600 -0.415 0.000 0.926 67 E CA -1.116 55.256 56.400 -0.047 0.000 0.760 67 E CB 0.175 29.934 29.700 0.099 0.000 1.133 67 E HN 0.200 8.654 8.360 0.157 0.000 0.420 68 V N 1.487 121.060 119.914 -0.569 0.000 2.864 68 V HA 0.290 2.696 4.120 -2.857 0.000 0.314 68 V C -2.445 173.189 176.094 -0.767 0.000 1.073 68 V CA -2.988 58.527 62.300 -1.308 0.000 0.956 68 V CB 2.766 34.074 31.823 -0.860 0.000 1.023 68 V HN -0.104 7.888 8.190 -0.329 0.000 0.435 69 A N 4.746 126.974 122.820 -0.987 0.000 5.463 69 A HA 0.425 4.756 4.320 -0.365 -0.230 0.118 69 A C -1.997 175.545 177.584 -0.071 0.000 1.089 69 A CA 0.350 52.186 52.037 -0.335 0.000 1.812 69 A CB 0.868 19.774 19.000 -0.158 0.000 2.637 69 A HN -0.469 6.397 8.150 -2.139 0.000 1.194 70 V N -2.646 117.292 119.914 0.039 0.000 0.679 70 V HA -0.231 3.943 4.120 0.091 0.000 0.092 70 V C -1.462 174.671 176.094 0.064 0.000 0.998 70 V CA 0.902 63.276 62.300 0.123 0.000 3.143 70 V CB 0.636 32.575 31.823 0.193 0.000 0.312 70 V HN 0.082 8.222 8.190 0.013 0.058 0.279 71 A N -0.894 121.957 122.820 0.051 0.000 2.352 71 A HA 0.193 4.521 4.320 0.007 -0.004 0.299 71 A C -1.290 176.303 177.584 0.015 0.000 1.160 71 A CA -1.280 50.771 52.037 0.023 0.000 0.933 71 A CB 1.950 20.967 19.000 0.027 0.000 1.387 71 A HN -0.382 7.805 8.150 0.062 0.000 0.487 72 G N -1.698 107.110 108.800 0.013 0.000 2.384 72 G HA2 -0.221 3.753 3.960 0.023 0.000 0.200 72 G HA3 -0.221 3.927 3.960 0.008 -0.183 0.200 72 G C -2.053 172.866 174.900 0.032 0.000 1.205 72 G CA -0.386 44.725 45.100 0.018 0.000 1.116 72 G HN -0.437 7.922 8.290 0.009 -0.063 0.547 73 R N -1.700 118.815 120.500 0.025 0.000 2.741 73 R HA 0.553 4.937 4.340 0.073 0.000 0.274 73 R C -1.963 174.338 176.300 0.002 0.000 1.029 73 R CA -0.568 55.561 56.100 0.048 0.000 0.880 73 R CB 4.055 34.405 30.300 0.084 0.000 1.264 73 R HN -0.112 8.163 8.270 0.008 0.000 0.465 74 M N -2.279 117.326 119.600 0.008 0.000 3.788 74 M HA 0.221 4.686 4.480 -0.025 0.000 0.419 74 M C -1.556 174.740 176.300 -0.006 0.000 1.850 74 M CA -0.630 54.654 55.300 -0.028 0.000 0.841 74 M CB 2.935 35.477 32.600 -0.096 0.000 2.815 74 M HN 0.409 8.735 8.290 0.061 0.000 0.476 75 M N -6.668 112.916 119.600 -0.027 0.000 2.040 75 M HA 0.312 4.795 4.480 0.006 0.000 0.338 75 M C -1.116 175.173 176.300 -0.019 0.000 0.905 75 M CA 0.407 55.701 55.300 -0.011 0.000 1.148 75 M CB 2.873 35.470 32.600 -0.005 0.000 2.135 75 M HN 0.030 8.290 8.290 -0.049 0.000 0.728 76 T N 2.227 116.759 114.554 -0.037 0.000 2.859 76 T HA 0.270 4.615 4.350 -0.008 0.000 0.281 76 T C -1.479 173.207 174.700 -0.024 0.000 1.005 76 T CA -1.055 61.032 62.100 -0.021 0.000 1.025 76 T CB 2.061 70.923 68.868 -0.011 0.000 0.977 76 T HN -0.680 7.526 8.240 -0.057 0.000 0.458 77 R N 4.167 124.665 120.500 -0.003 0.000 2.758 77 R HA 0.471 4.804 4.340 -0.013 0.000 0.265 77 R C -0.755 175.557 176.300 0.019 0.000 1.016 77 R CA -1.483 54.616 56.100 -0.001 0.000 1.040 77 R CB 2.413 32.714 30.300 0.001 0.000 1.152 77 R HN 0.329 8.600 8.270 0.003 0.000 0.503 78 R N 0.380 120.889 120.500 0.014 0.000 2.627 78 R HA 0.236 4.613 4.340 0.061 0.000 0.251 78 R C -1.827 174.464 176.300 -0.016 0.000 1.524 78 R CA -1.027 55.108 56.100 0.059 0.000 1.606 78 R CB 1.535 31.946 30.300 0.185 0.000 1.396 78 R HN 0.308 8.560 8.270 -0.030 0.000 0.724 79 I N -2.755 117.806 120.570 -0.014 0.000 2.662 79 I HA 0.607 4.735 4.170 -0.069 0.000 0.291 79 I C 0.297 176.422 176.117 0.014 0.000 1.046 79 I CA -0.687 60.604 61.300 -0.015 0.000 1.361 79 I CB 1.395 39.413 38.000 0.030 0.000 1.429 79 I HN -0.209 8.004 8.210 0.005 0.000 0.558 80 M N 0.369 119.979 119.600 0.018 0.000 4.307 80 M HA 0.260 4.761 4.480 0.035 0.000 0.538 80 M C -0.004 176.320 176.300 0.039 0.000 1.979 80 M CA -0.476 54.843 55.300 0.031 0.000 0.596 80 M CB 0.030 32.648 32.600 0.031 0.000 1.471 80 M HN 0.390 8.695 8.290 0.024 0.000 0.585 81 G N 2.350 111.185 108.800 0.058 0.000 4.677 81 G HA2 -0.402 3.582 3.960 0.040 0.000 0.215 81 G HA3 -0.402 3.570 3.960 0.020 0.000 0.215 81 G C -0.764 174.161 174.900 0.041 0.000 1.506 81 G CA -0.072 45.053 45.100 0.042 0.000 1.016 81 G HN 0.356 8.688 8.290 0.069 0.000 0.653 82 K N 1.955 122.369 120.400 0.023 0.000 2.296 82 K HA 0.253 4.386 4.320 -0.312 0.000 0.243 82 K C 0.006 176.701 176.600 0.157 0.000 1.082 82 K CA -1.924 54.327 56.287 -0.061 0.000 0.929 82 K CB 1.749 34.194 32.500 -0.091 0.000 1.353 82 K HN -0.546 7.672 8.250 0.026 0.048 0.536 83 A N 0.856 123.802 122.820 0.209 0.000 1.984 83 A HA -0.350 4.403 4.320 0.444 -0.167 0.335 83 A C -0.502 177.009 177.584 -0.122 0.000 0.768 83 A CA 1.186 53.374 52.037 0.252 0.000 1.493 83 A CB -1.288 17.816 19.000 0.173 0.000 0.622 83 A HN 0.413 8.586 8.150 0.038 0.000 0.227 84 S N 2.042 117.596 115.700 -0.243 0.000 2.751 84 S HA 0.341 4.053 4.470 -1.262 0.000 0.310 84 S C -1.168 172.901 174.600 -0.885 0.000 1.128 84 S CA -1.890 55.824 58.200 -0.809 0.000 0.931 84 S CB 3.352 66.310 63.200 -0.404 0.000 1.177 84 S HN -0.311 8.038 8.310 0.065 0.000 0.530 85 F N -2.332 117.675 119.950 0.096 0.000 2.532 85 F HA 0.254 4.983 4.527 0.186 -0.090 0.321 85 F C -1.604 174.221 175.800 0.042 0.000 1.089 85 F CA -1.166 56.898 58.000 0.106 0.000 0.926 85 F CB 2.741 41.780 39.000 0.065 0.000 1.168 85 F HN -0.289 7.744 8.300 -0.445 0.000 0.459 86 V N -1.347 118.676 119.914 0.182 0.000 3.141 86 V HA 0.763 5.060 4.120 -0.006 -0.181 0.312 86 V C -1.588 174.483 176.094 -0.038 0.000 1.157 86 V CA -3.129 59.173 62.300 0.003 0.000 1.041 86 V CB 4.620 36.391 31.823 -0.087 0.000 1.071 86 V HN 0.148 8.494 8.190 0.260 0.000 0.441 87 T N 5.960 120.448 114.554 -0.109 0.000 2.890 87 T HA 0.455 4.884 4.350 -0.076 -0.124 0.295 87 T C -1.903 172.698 174.700 -0.166 0.000 0.993 87 T CA -0.271 61.773 62.100 -0.095 0.000 0.979 87 T CB 1.258 70.096 68.868 -0.050 0.000 0.967 87 T HN 0.272 8.433 8.240 -0.131 0.000 0.441 88 L N 4.082 125.193 121.223 -0.187 0.000 2.354 88 L HA 0.396 4.623 4.340 -0.188 0.000 0.264 88 L C -2.370 174.433 176.870 -0.112 0.000 1.008 88 L CA -1.260 53.458 54.840 -0.204 0.000 0.819 88 L CB 3.603 45.473 42.059 -0.315 0.000 1.339 88 L HN 0.237 8.379 8.230 -0.146 0.000 0.420 89 Q N -0.391 119.360 119.800 -0.082 0.000 2.582 89 Q HA 0.135 4.444 4.340 -0.051 0.000 0.408 89 Q C -2.334 173.647 176.000 -0.031 0.000 0.577 89 Q CA -0.031 55.742 55.803 -0.050 0.000 0.966 89 Q CB 3.704 32.418 28.738 -0.041 0.000 0.981 89 Q HN 0.273 8.495 8.270 -0.080 0.000 0.423 90 D N -2.912 117.476 120.400 -0.019 0.000 3.816 90 D HA -0.001 4.640 4.640 0.002 0.000 0.272 90 D C 0.741 177.039 176.300 -0.004 0.000 1.509 90 D CA -0.395 53.602 54.000 -0.006 0.000 1.003 90 D CB 0.340 41.138 40.800 -0.003 0.000 1.333 90 D HN -0.116 8.240 8.370 -0.023 0.000 0.648 91 V N -0.146 119.767 119.914 -0.001 0.000 2.352 91 V HA -0.411 3.711 4.120 0.004 0.000 0.266 91 V C 0.260 176.352 176.094 -0.003 0.000 1.117 91 V CA 2.592 64.892 62.300 -0.000 0.000 1.109 91 V CB 0.066 31.888 31.823 -0.002 0.000 0.705 91 V HN -0.026 8.164 8.190 0.000 0.000 0.455 92 G N -2.943 105.852 108.800 -0.009 0.000 2.812 92 G HA2 -0.099 3.853 3.960 -0.013 0.000 0.232 92 G HA3 -0.099 3.855 3.960 -0.009 0.000 0.232 92 G C -1.935 172.954 174.900 -0.018 0.000 2.283 92 G CA -0.259 44.833 45.100 -0.012 0.000 0.929 92 G HN -0.163 8.432 8.290 -0.012 -0.312 0.471 93 G N -0.700 108.086 108.800 -0.023 0.000 3.430 93 G HA2 0.199 4.144 3.960 -0.026 0.000 0.298 93 G HA3 0.199 4.143 3.960 -0.027 0.000 0.298 93 G C -1.617 173.263 174.900 -0.033 0.000 2.115 93 G CA 0.388 45.471 45.100 -0.027 0.000 0.686 93 G HN -0.174 8.368 8.290 -0.024 -0.266 0.404 94 R N 0.803 121.282 120.500 -0.035 0.000 2.580 94 R HA 0.057 4.439 4.340 -0.045 -0.069 0.267 94 R C -0.604 175.671 176.300 -0.043 0.000 1.125 94 R CA -0.227 55.847 56.100 -0.043 0.000 1.188 94 R CB 1.559 31.830 30.300 -0.048 0.000 1.155 94 R HN -0.281 7.970 8.270 -0.033 0.000 0.586 95 I N -2.863 117.680 120.570 -0.045 0.000 3.145 95 I HA 0.442 4.588 4.170 -0.039 0.000 0.313 95 I C -2.840 173.257 176.117 -0.033 0.000 1.122 95 I CA -3.460 57.817 61.300 -0.039 0.000 0.987 95 I CB 4.210 42.188 38.000 -0.037 0.000 1.236 95 I HN 0.318 8.496 8.210 -0.052 0.000 0.453 96 Q N 0.235 120.027 119.800 -0.014 0.000 2.257 96 Q HA 0.563 4.998 4.340 -0.005 -0.098 0.262 96 Q C -1.623 174.426 176.000 0.083 0.000 0.997 96 Q CA -1.497 54.316 55.803 0.016 0.000 0.873 96 Q CB 2.695 31.442 28.738 0.015 0.000 1.312 96 Q HN 0.069 8.327 8.270 -0.020 0.000 0.450 97 L N -3.177 118.124 121.223 0.130 0.000 2.279 97 L HA 0.730 5.334 4.340 0.301 -0.084 0.262 97 L C -1.146 175.979 176.870 0.425 0.000 1.019 97 L CA -2.000 52.994 54.840 0.256 0.000 0.823 97 L CB 3.790 45.968 42.059 0.199 0.000 1.358 97 L HN 0.736 8.912 8.230 0.090 0.108 0.432 98 Y N 1.492 121.995 120.300 0.337 0.000 2.426 98 Y HA 0.258 5.182 4.550 0.624 0.000 0.325 98 Y C -2.056 174.065 175.900 0.368 0.000 0.989 98 Y CA -2.954 55.395 58.100 0.414 0.000 1.284 98 Y CB 0.396 38.976 38.460 0.200 0.000 1.104 98 Y HN 0.192 8.759 8.280 0.501 0.013 0.481 99 V N 9.928 130.120 119.914 0.464 0.000 2.352 99 V HA -0.110 4.254 4.120 0.184 -0.134 0.253 99 V C -1.972 174.250 176.094 0.214 0.000 1.083 99 V CA 0.041 62.475 62.300 0.225 0.000 0.993 99 V CB -0.797 31.062 31.823 0.060 0.000 1.111 99 V HN 0.369 8.859 8.190 0.498 0.000 0.490 100 A N 7.418 130.280 122.820 0.070 0.000 2.371 100 A HA 0.647 5.093 4.320 0.210 0.000 0.311 100 A C -1.837 175.773 177.584 0.044 0.000 1.068 100 A CA -1.145 50.938 52.037 0.075 0.000 0.744 100 A CB 2.804 21.690 19.000 -0.191 0.000 1.239 100 A HN -0.218 7.917 8.150 -0.024 0.000 0.435 101 R N 3.680 124.229 120.500 0.081 0.000 3.311 101 R HA 0.236 4.574 4.340 -0.003 0.000 0.332 101 R C -0.865 175.450 176.300 0.025 0.000 1.317 101 R CA -0.472 55.640 56.100 0.021 0.000 1.192 101 R CB -0.283 30.003 30.300 -0.023 0.000 1.454 101 R HN 0.376 8.725 8.270 0.131 0.000 0.605 102 D N -1.223 119.199 120.400 0.037 0.000 2.269 102 D HA 0.011 4.685 4.640 0.057 0.000 0.220 102 D C 0.043 176.355 176.300 0.020 0.000 0.962 102 D CA 2.144 56.175 54.000 0.051 0.000 0.884 102 D CB 0.263 41.123 40.800 0.099 0.000 1.023 102 D HN 0.037 8.345 8.370 0.023 0.076 0.484 103 D N -0.928 119.468 120.400 -0.005 0.000 2.566 103 D HA 0.001 4.639 4.640 -0.003 0.000 0.253 103 D C -0.363 175.921 176.300 -0.027 0.000 0.992 103 D CA 1.218 55.209 54.000 -0.015 0.000 0.940 103 D CB 0.696 41.480 40.800 -0.027 0.000 1.095 103 D HN 0.207 8.564 8.370 -0.022 0.000 0.480 104 L N 1.498 122.694 121.223 -0.045 0.000 2.321 104 L HA 0.477 4.796 4.340 -0.035 0.000 0.272 104 L C -1.540 175.304 176.870 -0.042 0.000 1.050 104 L CA -2.158 52.656 54.840 -0.044 0.000 0.893 104 L CB 0.704 42.729 42.059 -0.057 0.000 1.272 104 L HN -0.364 7.829 8.230 -0.061 0.000 0.435 105 P HA 0.159 4.471 4.420 -0.032 0.089 0.220 105 P C -0.261 177.008 177.300 -0.052 0.000 1.778 105 P CA -0.989 62.088 63.100 -0.038 0.000 0.912 105 P CB -1.164 30.516 31.700 -0.034 0.000 1.861 106 E N 0.911 121.085 120.200 -0.044 0.000 2.563 106 E HA -0.234 4.091 4.350 -0.042 0.000 0.260 106 E C 0.167 176.733 176.600 -0.057 0.000 1.391 106 E CA 0.821 57.196 56.400 -0.041 0.000 1.079 106 E CB 1.085 30.767 29.700 -0.029 0.000 0.984 106 E HN 0.104 8.358 8.360 -0.039 0.082 0.563 107 G N -2.629 106.153 108.800 -0.031 0.000 2.844 107 G HA2 0.207 4.101 3.960 -0.111 0.000 0.204 107 G HA3 0.207 4.141 3.960 -0.044 0.000 0.204 107 G C -0.781 174.170 174.900 0.086 0.000 1.815 107 G CA -0.143 44.940 45.100 -0.029 0.000 0.739 107 G HN -0.037 8.243 8.290 -0.018 0.000 0.807 108 V N 2.418 122.376 119.914 0.073 0.000 5.331 108 V HA -0.402 4.007 4.120 0.137 -0.207 0.159 108 V C -0.408 175.668 176.094 -0.030 0.000 0.735 108 V CA 1.585 63.927 62.300 0.071 0.000 0.590 108 V CB -1.973 29.872 31.823 0.037 0.000 0.222 108 V HN 0.066 8.285 8.190 0.048 0.000 0.363 109 Y N 2.889 123.116 120.300 -0.122 0.000 2.803 109 Y HA -0.039 4.333 4.550 -0.248 0.030 0.427 109 Y C 0.315 176.121 175.900 -0.156 0.000 1.339 109 Y CA -0.184 57.824 58.100 -0.152 0.000 1.702 109 Y CB 2.198 40.634 38.460 -0.041 0.000 1.659 109 Y HN -0.805 7.583 8.280 0.201 0.012 0.721 110 N N -1.225 117.131 118.700 -0.573 0.000 2.396 110 N HA -0.252 4.650 4.740 0.270 0.000 0.180 110 N C 1.332 176.774 175.510 -0.113 0.000 1.028 110 N CA 2.754 55.532 53.050 -0.453 0.000 0.893 110 N CB -0.274 37.478 38.487 -1.225 0.000 0.967 110 N HN 0.418 8.098 8.380 -1.166 0.000 0.440 111 E N -1.291 118.949 120.200 0.066 0.000 2.166 111 E HA -0.128 4.293 4.350 0.118 0.000 0.192 111 E C 1.635 178.318 176.600 0.138 0.000 0.967 111 E CA 2.451 58.966 56.400 0.191 0.000 0.840 111 E CB -0.077 29.813 29.700 0.316 0.000 0.795 111 E HN 0.124 8.648 8.360 0.332 0.036 0.470 112 Q N -0.282 119.635 119.800 0.196 0.000 2.030 112 Q HA -0.255 4.090 4.340 0.007 0.000 0.204 112 Q C 2.505 178.732 176.000 0.379 0.000 0.986 112 Q CA 3.333 59.267 55.803 0.218 0.000 0.843 112 Q CB -0.649 28.258 28.738 0.281 0.000 0.904 112 Q HN 0.230 8.568 8.270 0.244 0.078 0.420 113 F N -1.223 119.023 119.950 0.494 0.000 2.192 113 F HA -0.293 4.801 4.527 0.945 0.000 0.301 113 F C 1.857 177.797 175.800 0.234 0.000 1.079 113 F CA 2.416 60.728 58.000 0.520 0.000 1.303 113 F CB -0.480 38.641 39.000 0.201 0.000 1.024 113 F HN 0.239 8.532 8.300 0.282 0.176 0.494 114 K N -3.620 116.935 120.400 0.258 0.000 2.148 114 K HA -0.273 4.108 4.320 0.101 0.000 0.204 114 K C 1.147 177.707 176.600 -0.066 0.000 1.050 114 K CA 1.964 58.298 56.287 0.078 0.000 0.942 114 K CB -0.193 32.333 32.500 0.043 0.000 0.724 114 K HN -0.629 7.565 8.250 0.259 0.211 0.446 115 K N -3.118 117.121 120.400 -0.269 0.000 2.217 115 K HA -0.137 3.990 4.320 -0.321 0.000 0.202 115 K C 0.518 176.644 176.600 -0.791 0.000 1.051 115 K CA 0.267 56.227 56.287 -0.545 0.000 0.952 115 K CB 0.279 32.369 32.500 -0.684 0.000 0.736 115 K HN -0.322 7.538 8.250 -0.255 0.237 0.453 116 W N -0.398 120.963 121.300 0.101 0.000 2.264 116 W HA -0.254 4.451 4.660 0.075 0.000 0.331 116 W C -0.772 175.784 176.519 0.062 0.000 1.364 116 W CA 0.235 57.633 57.345 0.089 0.000 1.253 116 W CB -0.340 29.196 29.460 0.128 0.000 1.215 116 W HN -0.550 6.867 8.180 -1.075 0.118 0.561 117 D N 0.789 121.312 120.400 0.206 0.000 2.607 117 D HA 0.020 4.718 4.640 0.097 0.000 0.253 117 D C -1.357 175.045 176.300 0.170 0.000 1.171 117 D CA -1.256 52.823 54.000 0.131 0.000 1.084 117 D CB 2.034 42.868 40.800 0.057 0.000 1.203 117 D HN -0.111 8.424 8.370 0.275 0.000 0.629 118 L N -7.577 113.711 121.223 0.108 0.000 2.271 118 L HA 0.562 5.106 4.340 0.105 -0.141 0.265 118 L C 0.455 177.372 176.870 0.080 0.000 1.013 118 L CA -0.753 54.142 54.840 0.092 0.000 0.820 118 L CB 2.335 44.433 42.059 0.065 0.000 1.352 118 L HN -0.197 8.080 8.230 0.079 0.000 0.443 119 G N -2.111 106.729 108.800 0.067 0.000 2.475 119 G HA2 -0.269 3.718 3.960 0.044 0.000 0.209 119 G HA3 -0.269 3.723 3.960 0.054 0.000 0.209 119 G C -1.054 173.882 174.900 0.061 0.000 1.127 119 G CA 0.147 45.280 45.100 0.055 0.000 0.681 119 G HN 0.552 8.881 8.290 0.065 0.000 0.517 120 D N -0.401 120.049 120.400 0.084 0.000 2.549 120 D HA 0.311 5.053 4.640 0.074 -0.057 0.270 120 D C -1.611 174.752 176.300 0.105 0.000 1.181 120 D CA -1.517 52.541 54.000 0.097 0.000 1.070 120 D CB 2.171 43.048 40.800 0.129 0.000 1.154 120 D HN -0.320 7.993 8.370 0.099 0.117 0.602 121 I N -5.417 115.209 120.570 0.093 0.000 3.171 121 I HA -0.003 4.231 4.170 0.107 0.000 0.312 121 I C -2.068 174.031 176.117 -0.030 0.000 1.402 121 I CA -0.886 60.452 61.300 0.063 0.000 0.926 121 I CB 4.264 42.292 38.000 0.047 0.000 1.320 121 I HN -0.859 7.290 8.210 0.084 0.111 0.522 122 L N -0.254 120.926 121.223 -0.072 0.000 2.431 122 L HA 0.358 4.519 4.340 -0.299 0.000 0.260 122 L C -0.251 176.580 176.870 -0.065 0.000 1.098 122 L CA -1.371 53.368 54.840 -0.168 0.000 0.800 122 L CB 0.610 42.585 42.059 -0.140 0.000 1.210 122 L HN -0.231 8.042 8.230 -0.020 -0.055 0.465 123 G N -3.578 105.186 108.800 -0.060 0.000 2.719 123 G HA2 0.218 4.167 3.960 0.061 0.000 0.284 123 G HA3 0.218 4.236 3.960 0.020 -0.046 0.284 123 G C -2.965 171.964 174.900 0.048 0.000 1.488 123 G CA -0.453 44.663 45.100 0.026 0.000 1.139 123 G HN -0.142 8.011 8.290 -0.128 0.060 0.552 124 A N 3.147 126.037 122.820 0.117 0.000 2.557 124 A HA 0.787 5.275 4.320 0.096 -0.110 0.292 124 A C -2.187 175.466 177.584 0.115 0.000 1.139 124 A CA -0.737 51.361 52.037 0.101 0.000 0.665 124 A CB 4.460 23.491 19.000 0.052 0.000 1.285 124 A HN 0.028 8.269 8.150 0.153 0.001 0.433 125 K N -0.713 119.727 120.400 0.066 0.000 2.550 125 K HA 0.277 4.495 4.320 -0.321 -0.090 0.252 125 K C -2.387 174.180 176.600 -0.055 0.000 0.943 125 K CA -0.690 55.558 56.287 -0.064 0.000 0.806 125 K CB 3.705 36.331 32.500 0.209 0.000 1.289 125 K HN 0.247 8.534 8.250 0.061 0.000 0.435 126 G N 2.473 111.202 108.800 -0.118 0.000 2.680 126 G HA2 0.493 4.479 3.960 -0.061 0.000 0.290 126 G HA3 0.493 4.468 3.960 0.034 0.005 0.290 126 G C -2.884 171.998 174.900 -0.030 0.000 1.355 126 G CA -1.522 43.557 45.100 -0.035 0.000 0.903 126 G HN -0.492 7.503 8.290 -0.249 0.146 0.474 127 K N -1.543 118.873 120.400 0.026 0.000 2.090 127 K HA 0.046 4.509 4.320 0.043 -0.117 0.250 127 K C -0.385 176.372 176.600 0.261 0.000 1.004 127 K CA -0.379 55.971 56.287 0.105 0.000 0.919 127 K CB 2.106 34.678 32.500 0.119 0.000 1.045 127 K HN -0.084 8.058 8.250 -0.028 0.091 0.471 128 L N 1.397 122.741 121.223 0.202 0.000 2.292 128 L HA 0.737 5.422 4.340 0.201 -0.224 0.284 128 L C -1.220 175.925 176.870 0.459 0.000 1.065 128 L CA -0.569 54.377 54.840 0.176 0.000 0.806 128 L CB 1.140 43.066 42.059 -0.221 0.000 1.175 128 L HN -0.334 7.992 8.230 0.160 0.000 0.431 129 F N 2.069 122.111 119.950 0.153 0.000 2.741 129 F HA 0.396 5.066 4.527 0.240 0.000 0.311 129 F C -1.810 174.053 175.800 0.105 0.000 1.149 129 F CA -2.299 55.809 58.000 0.181 0.000 0.930 129 F CB 2.919 42.036 39.000 0.196 0.000 1.312 129 F HN 0.453 8.909 8.300 0.261 0.000 0.450 130 K N -0.509 119.786 120.400 -0.175 0.000 2.362 130 K HA -0.277 4.089 4.320 -0.180 -0.153 0.261 130 K C -1.118 175.141 176.600 -0.567 0.000 1.195 130 K CA 1.659 57.788 56.287 -0.264 0.000 1.233 130 K CB -0.969 31.533 32.500 0.003 0.000 0.795 130 K HN 0.452 8.827 8.250 0.209 0.000 0.498 131 T N 4.098 118.389 114.554 -0.437 0.000 2.904 131 T HA -0.073 3.980 4.350 -0.495 0.000 0.243 131 T C 0.146 174.713 174.700 -0.222 0.000 1.024 131 T CA 2.215 64.084 62.100 -0.385 0.000 1.158 131 T CB 0.385 69.081 68.868 -0.287 0.000 0.867 131 T HN 0.080 8.136 8.240 -0.307 0.000 0.429 132 K N -2.194 118.111 120.400 -0.158 0.000 2.485 132 K HA 0.280 4.541 4.320 -0.099 0.000 0.200 132 K C 0.490 177.047 176.600 -0.072 0.000 1.352 132 K CA 1.037 57.264 56.287 -0.100 0.000 0.953 132 K CB 0.718 33.171 32.500 -0.079 0.000 1.387 132 K HN -0.220 7.934 8.250 -0.160 0.000 0.512 133 T N -1.702 112.813 114.554 -0.065 0.000 3.019 133 T HA 0.128 4.459 4.350 -0.033 0.000 0.247 133 T C -0.785 173.899 174.700 -0.026 0.000 0.992 133 T CA -0.134 61.944 62.100 -0.037 0.000 1.036 133 T CB 0.962 69.816 68.868 -0.024 0.000 1.063 133 T HN -0.167 8.026 8.240 -0.078 0.000 0.476 134 G N -0.694 108.090 108.800 -0.027 0.000 2.828 134 G HA2 0.051 4.092 3.960 0.020 0.000 0.226 134 G HA3 0.051 4.017 3.960 0.009 0.000 0.226 134 G C -1.610 173.346 174.900 0.095 0.000 1.090 134 G CA -0.452 44.657 45.100 0.015 0.000 1.035 134 G HN -0.110 8.150 8.290 -0.050 0.000 0.578 135 E N -1.344 118.885 120.200 0.049 0.000 2.646 135 E HA 0.260 4.806 4.350 0.326 0.000 0.181 135 E C 0.879 177.456 176.600 -0.038 0.000 0.715 135 E CA -1.541 54.921 56.400 0.104 0.000 1.031 135 E CB 1.587 31.325 29.700 0.062 0.000 1.878 135 E HN -0.598 7.737 8.360 -0.042 0.000 0.370 136 L N -3.086 118.102 121.223 -0.059 0.000 3.264 136 L HA -0.314 3.975 4.340 -0.085 0.000 0.243 136 L C -1.240 175.578 176.870 -0.087 0.000 1.281 136 L CA 1.101 55.913 54.840 -0.046 0.000 0.816 136 L CB -1.401 40.720 42.059 0.102 0.000 1.061 136 L HN 0.086 8.304 8.230 -0.020 0.000 0.475 137 S N -2.130 113.451 115.700 -0.199 0.000 2.651 137 S HA 0.133 4.564 4.470 -0.065 0.000 0.291 137 S C -0.759 173.927 174.600 0.142 0.000 1.141 137 S CA -1.181 56.926 58.200 -0.155 0.000 1.027 137 S CB 2.685 65.615 63.200 -0.451 0.000 1.043 137 S HN -0.576 7.470 8.310 -0.280 0.095 0.530 138 I N 2.339 123.081 120.570 0.286 0.000 2.428 138 I HA 0.438 5.034 4.170 0.344 -0.220 0.296 138 I C -1.093 175.388 176.117 0.607 0.000 0.985 138 I CA -1.121 60.404 61.300 0.375 0.000 1.260 138 I CB 2.722 40.819 38.000 0.162 0.000 1.389 138 I HN 0.358 8.688 8.210 0.200 0.000 0.484 139 H N 7.479 126.698 119.070 0.248 0.000 2.539 139 H HA 0.311 4.949 4.556 -0.032 -0.102 0.247 139 H C -0.555 174.703 175.328 -0.117 0.000 1.363 139 H CA -2.838 53.141 56.048 -0.114 0.000 1.371 139 H CB 0.354 29.788 29.762 -0.546 0.000 1.438 139 H HN 0.465 8.848 8.280 0.356 0.111 0.523 140 C N 8.811 128.210 119.300 0.164 0.000 2.531 140 C HA -0.389 4.119 4.460 0.080 0.000 0.401 140 C C -0.360 174.598 174.990 -0.053 0.000 1.473 140 C CA 0.924 60.000 59.018 0.096 0.000 1.472 140 C CB 0.518 28.415 27.740 0.262 0.000 2.429 140 C HN 0.567 9.005 8.230 0.291 -0.033 0.620 141 T N 7.504 122.001 114.554 -0.096 0.000 3.177 141 T HA 0.231 4.495 4.350 -0.143 0.000 0.262 141 T C -0.404 174.250 174.700 -0.077 0.000 0.959 141 T CA 0.398 62.418 62.100 -0.133 0.000 0.996 141 T CB 1.679 70.419 68.868 -0.213 0.000 1.185 141 T HN 0.043 8.250 8.240 -0.056 0.000 0.486 142 E N 3.400 123.576 120.200 -0.040 0.000 2.218 142 E HA 0.369 4.695 4.350 -0.040 0.000 0.263 142 E C -2.767 173.824 176.600 -0.014 0.000 0.879 142 E CA -1.325 55.063 56.400 -0.020 0.000 0.762 142 E CB 2.015 31.724 29.700 0.016 0.000 1.166 142 E HN -0.277 8.069 8.360 -0.023 0.000 0.415 143 L N 3.353 124.541 121.223 -0.058 0.000 2.381 143 L HA 0.326 4.640 4.340 -0.044 0.000 0.268 143 L C 0.294 177.109 176.870 -0.092 0.000 0.997 143 L CA -0.550 54.234 54.840 -0.093 0.000 0.818 143 L CB 3.133 45.060 42.059 -0.221 0.000 1.310 143 L HN 0.407 8.597 8.230 -0.066 0.000 0.416 144 R N 2.972 123.421 120.500 -0.085 0.000 2.983 144 R HA 0.293 4.590 4.340 -0.072 0.000 0.300 144 R C -1.888 174.320 176.300 -0.153 0.000 1.367 144 R CA -2.081 53.974 56.100 -0.076 0.000 1.564 144 R CB -0.632 29.656 30.300 -0.020 0.000 1.314 144 R HN 0.757 8.900 8.270 -0.066 0.088 0.622 145 L N 1.209 122.259 121.223 -0.288 0.000 2.288 145 L HA 0.113 4.157 4.340 -0.494 0.000 0.283 145 L C -1.901 174.602 176.870 -0.611 0.000 1.072 145 L CA -0.193 54.283 54.840 -0.607 0.000 0.862 145 L CB -0.184 41.353 42.059 -0.869 0.000 1.245 145 L HN -0.279 7.740 8.230 -0.276 0.045 0.432 146 L N 5.402 126.479 121.223 -0.242 0.000 2.846 146 L HA 0.332 4.883 4.340 0.351 0.000 0.165 146 L C -1.007 175.925 176.870 0.104 0.000 1.472 146 L CA -0.116 54.779 54.840 0.093 0.000 0.982 146 L CB 1.933 44.063 42.059 0.119 0.000 1.830 146 L HN 0.156 8.289 8.230 -0.161 0.000 0.515 147 T N -2.383 112.207 114.554 0.060 0.000 2.856 147 T HA 0.022 4.413 4.350 0.075 0.004 0.306 147 T C -0.658 174.065 174.700 0.038 0.000 1.062 147 T CA 0.023 62.156 62.100 0.054 0.000 1.083 147 T CB 0.361 69.253 68.868 0.041 0.000 0.984 147 T HN -0.395 7.870 8.240 0.041 0.000 0.542 148 K N 1.552 121.979 120.400 0.044 0.000 2.240 148 K HA -0.025 4.315 4.320 0.033 0.000 0.202 148 K C -0.796 175.821 176.600 0.028 0.000 1.053 148 K CA 0.174 56.483 56.287 0.036 0.000 0.973 148 K CB 0.807 33.332 32.500 0.042 0.000 0.924 148 K HN 0.287 8.567 8.250 0.050 0.000 0.477 149 A N 0.000 122.838 122.820 0.030 0.000 2.254 149 A HA 0.000 4.332 4.320 0.021 0.000 0.244 149 A CA 0.000 52.052 52.037 0.025 0.000 0.836 149 A CB 0.000 19.015 19.000 0.026 0.000 0.831 149 A HN 0.000 8.145 8.150 0.037 0.027 0.486