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 2k9n_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVKFTEEEDL KLQQLVMRYG AKDWIRISQL MITRNPRQCR ERWNNYINPA DATA SEQUENCE LRTDPWSPEE DMLLDQKYAE YGPKWNKISK FLKNRSDNNI RNRWMMIARH DATA SEQUENCE RAKHQKS 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 K HA 0.000 4.265 4.320 -0.092 0.000 0.191 1 K C 0.000 176.497 176.600 -0.172 0.000 0.988 1 K CA 0.000 56.224 56.287 -0.106 0.000 0.838 1 K CB 0.000 32.464 32.500 -0.061 0.000 1.064 2 V N 1.730 121.482 119.914 -0.270 0.000 3.319 2 V HA 0.056 3.977 4.120 -0.332 0.000 0.303 2 V C 1.205 177.011 176.094 -0.480 0.000 1.094 2 V CA -0.325 61.691 62.300 -0.472 0.000 1.106 2 V CB 0.578 31.866 31.823 -0.893 0.000 1.099 2 V HN 0.264 8.313 8.190 -0.234 0.000 0.476 3 K N 1.275 121.418 120.400 -0.429 0.000 2.020 3 K HA -0.251 3.991 4.320 -0.131 0.000 0.212 3 K C 0.081 176.586 176.600 -0.158 0.000 1.050 3 K CA 2.077 58.242 56.287 -0.204 0.000 0.929 3 K CB 0.107 32.569 32.500 -0.063 0.000 0.714 3 K HN 0.341 8.346 8.250 -0.410 0.000 0.443 4 F N -4.385 115.580 119.950 0.025 0.000 2.378 4 F HA 0.127 4.670 4.527 0.026 0.000 0.319 4 F C -0.450 175.373 175.800 0.037 0.000 1.155 4 F CA -2.360 55.657 58.000 0.029 0.000 1.157 4 F CB 0.095 39.112 39.000 0.029 0.000 1.252 4 F HN -0.816 6.953 8.300 -0.886 0.000 0.550 5 T N -1.227 113.502 114.554 0.291 0.000 2.902 5 T HA 0.120 4.544 4.350 0.123 0.000 0.280 5 T C 1.280 176.144 174.700 0.274 0.000 0.992 5 T CA -1.786 60.432 62.100 0.197 0.000 1.015 5 T CB 2.067 71.014 68.868 0.132 0.000 1.044 5 T HN 0.077 8.495 8.240 0.297 0.000 0.520 6 E N 3.788 124.115 120.200 0.211 0.000 2.114 6 E HA -0.440 4.052 4.350 0.237 0.000 0.199 6 E C 1.349 178.016 176.600 0.112 0.000 1.008 6 E CA 3.935 60.453 56.400 0.197 0.000 0.810 6 E CB -0.281 29.540 29.700 0.202 0.000 0.739 6 E HN 0.538 9.002 8.360 0.174 0.000 0.456 7 E N -2.568 117.694 120.200 0.104 0.000 2.147 7 E HA -0.346 4.032 4.350 0.046 0.000 0.199 7 E C 2.636 179.253 176.600 0.028 0.000 1.005 7 E CA 2.423 58.859 56.400 0.060 0.000 0.810 7 E CB -0.715 29.023 29.700 0.063 0.000 0.736 7 E HN -0.644 7.778 8.360 0.118 0.009 0.460 8 E N -0.149 120.084 120.200 0.057 0.000 2.047 8 E HA -0.328 3.998 4.350 -0.039 0.000 0.191 8 E C 1.702 178.219 176.600 -0.138 0.000 0.987 8 E CA 2.690 59.070 56.400 -0.033 0.000 0.799 8 E CB -0.374 29.318 29.700 -0.012 0.000 0.752 8 E HN 0.061 8.371 8.360 0.130 0.128 0.449 9 D N -1.447 118.884 120.400 -0.115 0.000 2.239 9 D HA -0.294 4.172 4.640 -0.290 0.000 0.202 9 D C 1.896 178.030 176.300 -0.277 0.000 0.993 9 D CA 3.385 57.225 54.000 -0.265 0.000 0.874 9 D CB -0.004 40.554 40.800 -0.402 0.000 0.922 9 D HN -0.618 7.713 8.370 0.056 0.073 0.464 10 L N -3.054 118.068 121.223 -0.168 0.000 2.095 10 L HA -0.200 4.069 4.340 -0.118 0.000 0.204 10 L C 1.918 178.748 176.870 -0.066 0.000 1.080 10 L CA 2.195 56.974 54.840 -0.101 0.000 0.759 10 L CB -0.303 41.732 42.059 -0.041 0.000 0.914 10 L HN -0.801 7.197 8.230 -0.115 0.164 0.439 11 K N -0.440 119.920 120.400 -0.066 0.000 2.097 11 K HA -0.336 3.965 4.320 -0.032 0.000 0.206 11 K C 2.514 179.087 176.600 -0.045 0.000 1.049 11 K CA 3.095 59.353 56.287 -0.048 0.000 0.933 11 K CB -0.463 32.007 32.500 -0.051 0.000 0.717 11 K HN -0.248 7.850 8.250 -0.073 0.108 0.442 12 L N -1.411 119.770 121.223 -0.070 0.000 2.012 12 L HA -0.414 3.934 4.340 0.014 0.000 0.210 12 L C 1.856 178.747 176.870 0.036 0.000 1.073 12 L CA 4.031 58.867 54.840 -0.006 0.000 0.748 12 L CB -0.545 41.510 42.059 -0.007 0.000 0.891 12 L HN 0.242 8.307 8.230 -0.120 0.093 0.431 13 Q N -2.663 117.148 119.800 0.020 0.000 2.152 13 Q HA -0.502 3.908 4.340 0.116 0.000 0.206 13 Q C 2.291 178.305 176.000 0.024 0.000 0.985 13 Q CA 3.242 59.078 55.803 0.055 0.000 0.863 13 Q CB -0.241 28.520 28.738 0.038 0.000 0.904 13 Q HN -0.397 7.776 8.270 -0.029 0.080 0.422 14 Q N -1.252 118.544 119.800 -0.006 0.000 2.036 14 Q HA -0.260 4.060 4.340 -0.034 0.000 0.195 14 Q C 2.574 178.534 176.000 -0.067 0.000 0.971 14 Q CA 2.721 58.504 55.803 -0.034 0.000 0.826 14 Q CB 0.164 28.881 28.738 -0.034 0.000 0.896 14 Q HN -0.619 7.526 8.270 -0.011 0.119 0.449 15 L N -0.489 120.710 121.223 -0.040 0.000 1.994 15 L HA -0.310 3.952 4.340 -0.130 0.000 0.208 15 L C 2.178 179.028 176.870 -0.034 0.000 1.071 15 L CA 3.574 58.400 54.840 -0.023 0.000 0.745 15 L CB -0.746 41.381 42.059 0.114 0.000 0.892 15 L HN 0.471 8.690 8.230 -0.019 0.000 0.431 16 V N -1.688 118.211 119.914 -0.025 0.000 2.469 16 V HA -0.557 3.401 4.120 -0.271 0.000 0.251 16 V C 1.756 177.766 176.094 -0.139 0.000 1.064 16 V CA 4.492 66.702 62.300 -0.149 0.000 1.066 16 V CB -0.391 31.389 31.823 -0.071 0.000 0.667 16 V HN 0.153 8.241 8.190 0.003 0.105 0.461 17 M N -2.353 117.196 119.600 -0.085 0.000 2.229 17 M HA -0.312 4.148 4.480 -0.033 0.000 0.264 17 M C 1.211 177.408 176.300 -0.172 0.000 1.063 17 M CA 3.140 58.393 55.300 -0.078 0.000 1.114 17 M CB -0.157 32.419 32.600 -0.040 0.000 1.387 17 M HN -0.684 7.449 8.290 -0.057 0.123 0.420 18 R N -1.743 118.577 120.500 -0.300 0.000 2.119 18 R HA -0.193 3.953 4.340 -0.324 0.000 0.222 18 R C 1.555 177.501 176.300 -0.590 0.000 1.088 18 R CA 2.273 58.087 56.100 -0.477 0.000 0.984 18 R CB 0.434 30.328 30.300 -0.676 0.000 0.884 18 R HN -0.357 7.599 8.270 -0.286 0.142 0.447 19 Y N -3.627 116.530 120.300 -0.239 0.000 2.462 19 Y HA 0.112 4.515 4.550 -0.245 0.000 0.261 19 Y C 0.809 176.503 175.900 -0.344 0.000 1.146 19 Y CA 0.254 58.167 58.100 -0.312 0.000 1.283 19 Y CB 0.763 38.953 38.460 -0.449 0.000 1.090 19 Y HN -0.206 7.730 8.280 -0.407 0.100 0.526 20 G N 0.023 108.704 108.800 -0.197 0.000 4.655 20 G HA2 -0.482 3.414 3.960 -0.106 0.000 0.220 20 G HA3 -0.482 3.383 3.960 -0.158 0.000 0.220 20 G C -1.730 172.942 174.900 -0.380 0.000 1.403 20 G CA 0.651 45.638 45.100 -0.189 0.000 0.931 20 G HN 0.312 8.245 8.290 -0.200 0.237 0.654 21 A N 1.361 123.827 122.820 -0.591 0.000 1.943 21 A HA 0.043 3.587 4.320 -1.292 0.000 0.232 21 A C -1.418 175.765 177.584 -0.668 0.000 2.851 21 A CA 0.400 51.836 52.037 -1.002 0.000 2.075 21 A CB -0.482 17.416 19.000 -1.837 0.000 0.270 21 A HN -0.367 7.447 8.150 -0.470 0.054 0.917 22 K N -3.584 116.402 120.400 -0.690 0.000 2.600 22 K HA 0.124 4.403 4.320 -0.069 0.000 0.210 22 K C -0.964 175.421 176.600 -0.358 0.000 1.650 22 K CA 0.197 56.291 56.287 -0.321 0.000 1.024 22 K CB 1.219 33.620 32.500 -0.163 0.000 1.370 22 K HN -0.308 7.458 8.250 -0.806 0.000 0.619 23 D N 1.033 121.081 120.400 -0.587 0.000 3.071 23 D HA 0.310 4.791 4.640 -0.266 0.000 0.259 23 D C 0.192 176.156 176.300 -0.560 0.000 1.331 23 D CA -0.252 53.475 54.000 -0.455 0.000 0.861 23 D CB -0.879 39.661 40.800 -0.433 0.000 1.059 23 D HN 0.219 8.137 8.370 -0.753 0.000 0.486 24 W N -1.369 119.796 121.300 -0.225 0.000 2.392 24 W HA -0.386 4.132 4.660 -0.238 0.000 0.279 24 W C 1.613 178.020 176.519 -0.186 0.000 1.225 24 W CA 3.412 60.635 57.345 -0.203 0.000 1.233 24 W CB -0.189 29.191 29.460 -0.133 0.000 1.122 24 W HN -0.661 7.243 8.180 -0.325 0.081 0.561 25 I N -5.976 114.607 120.570 0.022 0.000 2.361 25 I HA -0.450 3.732 4.170 0.019 0.000 0.251 25 I C 1.234 177.288 176.117 -0.103 0.000 1.133 25 I CA 3.130 64.418 61.300 -0.021 0.000 1.413 25 I CB -0.699 37.285 38.000 -0.025 0.000 1.073 25 I HN -0.308 7.883 8.210 0.014 0.027 0.424 26 R N 0.352 120.716 120.500 -0.226 0.000 2.055 26 R HA -0.165 4.059 4.340 -0.192 0.000 0.226 26 R C 2.403 178.506 176.300 -0.328 0.000 1.135 26 R CA 2.089 58.006 56.100 -0.304 0.000 0.959 26 R CB -0.423 29.587 30.300 -0.482 0.000 0.854 26 R HN -0.580 7.383 8.270 -0.273 0.143 0.431 27 I N -1.134 119.161 120.570 -0.458 0.000 2.335 27 I HA -0.457 3.541 4.170 -0.287 0.000 0.251 27 I C 1.683 177.744 176.117 -0.093 0.000 1.129 27 I CA 3.896 65.023 61.300 -0.289 0.000 1.402 27 I CB -0.525 37.325 38.000 -0.250 0.000 1.069 27 I HN -0.164 7.689 8.210 -0.594 0.000 0.424 28 S N -0.959 114.713 115.700 -0.047 0.000 2.428 28 S HA -0.252 4.233 4.470 0.024 0.000 0.230 28 S C 1.904 176.495 174.600 -0.015 0.000 1.014 28 S CA 3.338 61.541 58.200 0.004 0.000 0.957 28 S CB -0.133 63.087 63.200 0.033 0.000 0.784 28 S HN 0.160 8.226 8.310 -0.063 0.206 0.499 29 Q N 1.314 121.088 119.800 -0.044 0.000 2.084 29 Q HA -0.267 4.061 4.340 -0.019 0.000 0.202 29 Q C 2.725 178.712 176.000 -0.022 0.000 0.978 29 Q CA 2.578 58.361 55.803 -0.033 0.000 0.844 29 Q CB -0.257 28.452 28.738 -0.049 0.000 0.898 29 Q HN -0.496 7.588 8.270 -0.075 0.141 0.426 30 L N -1.502 119.703 121.223 -0.030 0.000 1.989 30 L HA -0.232 4.104 4.340 -0.006 0.000 0.211 30 L C 1.888 178.758 176.870 0.000 0.000 1.071 30 L CA 2.486 57.319 54.840 -0.011 0.000 0.749 30 L CB 0.413 42.467 42.059 -0.009 0.000 0.890 30 L HN -0.747 7.447 8.230 -0.054 0.004 0.431 31 M N -2.651 116.951 119.600 0.003 0.000 2.808 31 M HA 0.223 4.718 4.480 0.024 0.000 0.225 31 M C -0.381 175.938 176.300 0.032 0.000 1.103 31 M CA -0.946 54.367 55.300 0.021 0.000 0.982 31 M CB -0.655 31.959 32.600 0.024 0.000 1.314 31 M HN -0.736 7.551 8.290 -0.006 0.000 0.505 32 I N -1.702 118.882 120.570 0.023 0.000 3.102 32 I HA -0.201 4.075 4.170 0.025 -0.091 0.278 32 I C 0.633 176.773 176.117 0.039 0.000 1.316 32 I CA 1.279 62.594 61.300 0.026 0.000 1.425 32 I CB -0.873 37.136 38.000 0.015 0.000 1.073 32 I HN 0.052 8.272 8.210 0.016 0.000 0.503 33 T N 0.092 114.677 114.554 0.051 0.000 3.163 33 T HA -0.179 4.198 4.350 0.046 0.000 0.260 33 T C -0.306 174.446 174.700 0.086 0.000 1.156 33 T CA 1.407 63.544 62.100 0.062 0.000 1.072 33 T CB -0.235 68.676 68.868 0.072 0.000 0.937 33 T HN 0.071 8.218 8.240 0.050 0.124 0.528 34 R N -0.435 120.123 120.500 0.097 0.000 2.799 34 R HA 0.269 4.673 4.340 0.106 0.000 0.270 34 R C -2.512 173.839 176.300 0.086 0.000 1.010 34 R CA -1.979 54.196 56.100 0.126 0.000 0.916 34 R CB 2.011 32.462 30.300 0.253 0.000 1.228 34 R HN -0.607 7.613 8.270 0.079 0.097 0.469 35 N N -0.333 118.410 118.700 0.072 0.000 2.508 35 N HA 0.304 5.067 4.740 0.037 0.000 0.285 35 N C -0.167 175.366 175.510 0.038 0.000 1.144 35 N CA -1.889 51.185 53.050 0.040 0.000 0.978 35 N CB 0.077 38.573 38.487 0.015 0.000 1.180 35 N HN 0.196 8.623 8.380 0.079 0.000 0.484 36 P HA -0.166 4.352 4.420 0.162 0.000 0.216 36 P C 1.097 178.312 177.300 -0.141 0.000 1.150 36 P CA 2.563 65.704 63.100 0.067 0.000 0.843 36 P CB 0.485 32.260 31.700 0.124 0.000 0.787 37 R N -3.536 116.884 120.500 -0.135 0.000 2.148 37 R HA -0.177 3.952 4.340 -0.351 0.000 0.223 37 R C 2.586 178.781 176.300 -0.175 0.000 1.088 37 R CA 3.460 59.432 56.100 -0.213 0.000 0.985 37 R CB -0.681 29.547 30.300 -0.120 0.000 0.880 37 R HN 0.367 8.579 8.270 -0.064 0.020 0.451 38 Q N -0.161 119.605 119.800 -0.057 0.000 2.079 38 Q HA -0.215 4.148 4.340 0.038 0.000 0.200 38 Q C 2.231 178.307 176.000 0.127 0.000 0.974 38 Q CA 2.908 58.753 55.803 0.070 0.000 0.840 38 Q CB -0.277 28.566 28.738 0.174 0.000 0.898 38 Q HN -0.126 7.979 8.270 -0.030 0.147 0.430 39 C N -2.547 116.749 119.300 -0.007 0.000 2.467 39 C HA -0.213 4.222 4.460 -0.042 0.000 0.279 39 C C 1.719 176.444 174.990 -0.443 0.000 1.347 39 C CA 3.563 62.520 59.018 -0.102 0.000 1.748 39 C CB -0.642 27.123 27.740 0.043 0.000 1.977 39 C HN -0.649 7.566 8.230 -0.026 0.000 0.501 40 R N 1.230 121.110 120.500 -1.034 0.000 2.073 40 R HA -0.435 2.645 4.340 -2.101 0.000 0.234 40 R C 1.713 177.799 176.300 -0.357 0.000 1.134 40 R CA 3.823 59.079 56.100 -1.405 0.000 0.952 40 R CB -0.175 29.182 30.300 -1.572 0.000 0.850 40 R HN -0.212 7.554 8.270 -0.840 0.000 0.433 41 E N -2.783 117.288 120.200 -0.215 0.000 2.233 41 E HA -0.360 3.965 4.350 -0.042 0.000 0.199 41 E C 2.509 179.158 176.600 0.081 0.000 1.004 41 E CA 2.998 59.375 56.400 -0.038 0.000 0.819 41 E CB -0.394 29.294 29.700 -0.020 0.000 0.738 41 E HN 0.091 8.175 8.360 -0.272 0.113 0.478 42 R N -2.289 118.293 120.500 0.137 0.000 2.093 42 R HA -0.116 4.421 4.340 0.329 0.000 0.224 42 R C 2.163 178.659 176.300 0.327 0.000 1.101 42 R CA 1.240 57.508 56.100 0.281 0.000 0.979 42 R CB -0.503 29.963 30.300 0.277 0.000 0.877 42 R HN -0.509 7.645 8.270 0.059 0.151 0.441 43 W N 1.389 122.746 121.300 0.094 0.000 2.301 43 W HA -0.298 4.577 4.660 0.235 -0.074 0.325 43 W C 1.772 178.381 176.519 0.150 0.000 1.250 43 W CA 3.816 61.270 57.345 0.183 0.000 1.261 43 W CB -0.564 29.045 29.460 0.248 0.000 1.157 43 W HN 0.072 8.324 8.180 0.287 0.100 0.473 44 N N -3.864 114.836 118.700 -0.000 0.000 2.300 44 N HA -0.189 4.261 4.740 -0.484 0.000 0.179 44 N C 1.035 176.502 175.510 -0.071 0.000 1.016 44 N CA 1.931 54.846 53.050 -0.225 0.000 0.876 44 N CB -0.239 38.153 38.487 -0.159 0.000 0.979 44 N HN -0.590 7.912 8.380 0.204 0.000 0.432 45 N N -2.076 116.648 118.700 0.040 0.000 2.313 45 N HA 0.068 4.983 4.740 0.006 -0.171 0.207 45 N C -1.784 173.789 175.510 0.106 0.000 1.141 45 N CA 0.096 53.179 53.050 0.056 0.000 0.830 45 N CB -0.091 38.444 38.487 0.080 0.000 1.008 45 N HN -0.462 7.903 8.380 0.086 0.066 0.481 46 Y N -2.487 117.841 120.300 0.046 0.000 3.213 46 Y HA 0.019 4.614 4.550 0.074 0.000 0.208 46 Y C -2.163 173.771 175.900 0.057 0.000 1.044 46 Y CA 1.372 59.519 58.100 0.078 0.000 1.520 46 Y CB 4.079 42.617 38.460 0.131 0.000 1.447 46 Y HN -0.373 7.913 8.280 0.158 0.089 0.393 47 I N -1.994 118.753 120.570 0.295 0.000 2.586 47 I HA 0.281 4.530 4.170 0.132 0.000 0.288 47 I C -2.573 173.552 176.117 0.012 0.000 1.147 47 I CA -1.005 60.406 61.300 0.185 0.000 1.047 47 I CB 1.442 39.593 38.000 0.252 0.000 1.244 47 I HN -0.395 7.907 8.210 0.303 0.090 0.429 48 N N 7.355 125.985 118.700 -0.115 0.000 0.000 48 N HA 0.087 4.772 4.740 -0.091 0.000 0.000 48 N C -1.635 173.767 175.510 -0.179 0.000 0.000 48 N CA 0.978 53.831 53.050 -0.329 0.000 0.000 48 N CB -0.396 37.397 38.487 -1.157 0.000 0.000 48 N HN 0.308 8.660 8.380 -0.047 0.000 0.000 49 P HA 0.167 4.540 4.420 -0.079 0.000 0.272 49 P C -1.166 176.111 177.300 -0.038 0.000 1.276 49 P CA -0.170 62.876 63.100 -0.091 0.000 0.871 49 P CB 0.403 32.038 31.700 -0.108 0.000 1.313 50 A N -0.796 122.012 122.820 -0.020 0.000 2.839 50 A HA -0.229 4.104 4.320 0.021 0.000 0.290 50 A C -0.667 176.913 177.584 -0.006 0.000 1.436 50 A CA 0.611 52.651 52.037 0.004 0.000 0.731 50 A CB -1.518 17.487 19.000 0.009 0.000 1.068 50 A HN 0.151 8.239 8.150 -0.026 0.047 0.457 51 L N -4.320 116.896 121.223 -0.012 0.000 2.805 51 L HA 0.071 4.400 4.340 -0.018 0.000 0.237 51 L C 0.535 177.393 176.870 -0.020 0.000 1.252 51 L CA -0.863 53.966 54.840 -0.019 0.000 1.064 51 L CB -1.756 40.287 42.059 -0.026 0.000 1.361 51 L HN 0.018 8.243 8.230 -0.010 0.000 0.474 52 R N -3.260 117.236 120.500 -0.008 0.000 2.355 52 R HA -0.231 4.103 4.340 -0.010 0.000 0.219 52 R C -0.096 176.189 176.300 -0.025 0.000 1.107 52 R CA 1.572 57.667 56.100 -0.009 0.000 1.021 52 R CB -0.309 29.996 30.300 0.007 0.000 0.852 52 R HN -0.263 7.897 8.270 0.001 0.110 0.475 53 T N -1.856 112.680 114.554 -0.030 0.000 3.751 53 T HA 0.170 4.486 4.350 -0.058 0.000 0.240 53 T C -1.699 172.974 174.700 -0.045 0.000 1.004 53 T CA -0.038 62.036 62.100 -0.044 0.000 1.645 53 T CB 1.030 69.876 68.868 -0.036 0.000 0.763 53 T HN -0.568 7.547 8.240 -0.024 0.110 0.625 54 D N 3.403 123.775 120.400 -0.048 0.000 2.613 54 D HA 0.321 4.943 4.640 -0.031 0.000 0.312 54 D C -2.412 173.860 176.300 -0.046 0.000 1.202 54 D CA -2.473 51.508 54.000 -0.031 0.000 0.825 54 D CB 1.794 42.591 40.800 -0.005 0.000 1.113 54 D HN -0.345 7.993 8.370 -0.054 0.000 0.502 55 P HA 0.111 4.295 4.420 -0.393 0.000 0.276 55 P C -0.696 176.471 177.300 -0.222 0.000 1.230 55 P CA -0.556 62.363 63.100 -0.302 0.000 0.776 55 P CB 0.531 32.022 31.700 -0.348 0.000 0.888 56 W N 2.109 123.396 121.300 -0.022 0.000 1.833 56 W HA 0.084 4.739 4.660 -0.008 0.000 0.390 56 W C -1.322 175.193 176.519 -0.007 0.000 1.680 56 W CA -1.294 56.046 57.345 -0.008 0.000 1.828 56 W CB -0.120 29.342 29.460 0.003 0.000 1.357 56 W HN -0.208 7.287 8.180 -1.141 0.000 0.720 57 S N -1.796 114.129 115.700 0.374 0.000 2.751 57 S HA 0.269 4.795 4.470 0.094 0.000 0.310 57 S C -1.367 173.429 174.600 0.326 0.000 1.128 57 S CA -2.210 56.119 58.200 0.215 0.000 0.931 57 S CB 0.991 64.258 63.200 0.113 0.000 1.177 57 S HN -0.444 8.125 8.310 0.432 0.000 0.530 58 P HA -0.216 4.337 4.420 0.222 0.000 0.221 58 P C 0.952 178.337 177.300 0.142 0.000 1.141 58 P CA 2.307 65.508 63.100 0.169 0.000 0.794 58 P CB -0.094 31.651 31.700 0.074 0.000 0.764 59 E N -2.039 118.239 120.200 0.129 0.000 2.051 59 E HA -0.295 4.085 4.350 0.050 0.000 0.192 59 E C 2.742 179.366 176.600 0.039 0.000 0.991 59 E CA 3.437 59.881 56.400 0.073 0.000 0.799 59 E CB -0.939 28.803 29.700 0.069 0.000 0.748 59 E HN 0.596 8.966 8.360 0.147 0.078 0.449 60 E N -1.352 118.876 120.200 0.046 0.000 2.107 60 E HA -0.219 4.027 4.350 -0.173 0.000 0.191 60 E C 2.319 178.804 176.600 -0.192 0.000 0.982 60 E CA 2.514 58.804 56.400 -0.182 0.000 0.809 60 E CB -0.408 28.985 29.700 -0.511 0.000 0.756 60 E HN -0.279 8.184 8.360 0.171 0.000 0.459 61 D N 0.740 121.155 120.400 0.025 0.000 2.092 61 D HA -0.259 4.496 4.640 0.191 0.000 0.193 61 D C 2.453 178.809 176.300 0.093 0.000 0.994 61 D CA 3.397 57.495 54.000 0.163 0.000 0.828 61 D CB 0.046 41.027 40.800 0.302 0.000 0.963 61 D HN -0.731 7.689 8.370 0.205 0.073 0.450 62 M N -2.112 117.525 119.600 0.061 0.000 2.200 62 M HA -0.200 4.310 4.480 0.051 0.000 0.265 62 M C 2.739 179.036 176.300 -0.005 0.000 1.066 62 M CA 2.444 57.765 55.300 0.035 0.000 1.127 62 M CB -0.037 32.580 32.600 0.028 0.000 1.379 62 M HN 0.060 8.288 8.290 0.072 0.105 0.420 63 L N -2.637 118.564 121.223 -0.037 0.000 2.395 63 L HA -0.201 4.099 4.340 -0.066 0.000 0.218 63 L C 2.366 179.169 176.870 -0.112 0.000 1.130 63 L CA 2.115 56.908 54.840 -0.078 0.000 0.826 63 L CB -0.678 41.325 42.059 -0.092 0.000 0.941 63 L HN 0.152 8.258 8.230 -0.030 0.106 0.451 64 L N 0.752 121.902 121.223 -0.122 0.000 2.095 64 L HA -0.243 4.004 4.340 -0.155 0.000 0.204 64 L C 1.081 177.911 176.870 -0.066 0.000 1.080 64 L CA 2.780 57.529 54.840 -0.153 0.000 0.759 64 L CB -0.418 41.471 42.059 -0.282 0.000 0.914 64 L HN 0.601 8.523 8.230 -0.105 0.244 0.439 65 D N -1.719 118.672 120.400 -0.016 0.000 2.190 65 D HA -0.393 4.284 4.640 0.062 0.000 0.200 65 D C 2.068 178.396 176.300 0.048 0.000 0.992 65 D CA 3.339 57.369 54.000 0.049 0.000 0.854 65 D CB -0.094 40.748 40.800 0.070 0.000 0.936 65 D HN -0.339 8.030 8.370 -0.002 0.000 0.462 66 Q N -2.229 117.566 119.800 -0.009 0.000 2.096 66 Q HA -0.156 4.164 4.340 -0.033 0.000 0.197 66 Q C 2.279 178.236 176.000 -0.072 0.000 0.964 66 Q CA 2.362 58.139 55.803 -0.044 0.000 0.838 66 Q CB 0.093 28.790 28.738 -0.068 0.000 0.906 66 Q HN -0.448 7.681 8.270 -0.027 0.125 0.444 67 K N 0.517 120.882 120.400 -0.059 0.000 2.021 67 K HA -0.135 4.328 4.320 -0.010 -0.149 0.205 67 K C 2.278 178.909 176.600 0.053 0.000 1.047 67 K CA 2.731 59.030 56.287 0.021 0.000 0.943 67 K CB 0.190 32.694 32.500 0.006 0.000 0.725 67 K HN -0.693 7.438 8.250 -0.071 0.076 0.439 68 Y N 0.986 121.225 120.300 -0.102 0.000 2.114 68 Y HA -0.409 4.256 4.550 -0.165 -0.214 0.282 68 Y C 1.913 177.712 175.900 -0.169 0.000 1.165 68 Y CA 2.944 60.938 58.100 -0.176 0.000 1.148 68 Y CB -0.185 38.091 38.460 -0.306 0.000 0.972 68 Y HN 0.451 8.676 8.280 0.092 0.111 0.504 69 A N -3.045 119.794 122.820 0.032 0.000 1.986 69 A HA -0.345 3.959 4.320 -0.026 0.000 0.220 69 A C 1.104 178.513 177.584 -0.292 0.000 1.171 69 A CA 2.448 54.438 52.037 -0.078 0.000 0.640 69 A CB -0.684 18.318 19.000 0.002 0.000 0.811 69 A HN -0.346 7.909 8.150 0.178 0.002 0.451 70 E N -2.903 117.054 120.200 -0.405 0.000 2.065 70 E HA -0.098 3.984 4.350 -0.447 0.000 0.191 70 E C 1.729 177.914 176.600 -0.692 0.000 0.960 70 E CA 1.834 57.864 56.400 -0.617 0.000 0.824 70 E CB 0.966 30.110 29.700 -0.928 0.000 0.793 70 E HN -0.153 7.830 8.360 -0.347 0.168 0.459 71 Y N -3.679 116.456 120.300 -0.275 0.000 2.301 71 Y HA -0.107 4.296 4.550 -0.245 0.000 0.295 71 Y C 0.251 175.860 175.900 -0.484 0.000 1.119 71 Y CA 1.555 59.473 58.100 -0.304 0.000 1.162 71 Y CB 0.808 39.126 38.460 -0.236 0.000 1.046 71 Y HN 0.260 8.012 8.280 -0.707 0.103 0.538 72 G N -2.739 105.703 108.800 -0.596 0.000 2.475 72 G HA2 -0.278 2.272 3.960 -2.470 0.000 0.223 72 G HA3 -0.278 3.175 3.960 -0.844 0.000 0.223 72 G C -2.045 172.365 174.900 -0.816 0.000 1.201 72 G CA -0.359 44.048 45.100 -1.154 0.000 0.962 72 G HN -0.881 7.017 8.290 -0.481 0.103 0.586 73 P HA 0.053 2.943 4.420 -2.550 0.000 0.253 73 P C -1.007 175.301 177.300 -1.653 0.000 1.508 73 P CA -0.093 62.127 63.100 -1.466 0.000 0.883 73 P CB -0.506 30.866 31.700 -0.546 0.000 1.519 74 K N 0.810 120.640 120.400 -0.949 0.000 2.480 74 K HA -0.015 3.997 4.320 -0.513 0.000 0.241 74 K C 0.601 176.946 176.600 -0.424 0.000 1.261 74 K CA -0.685 55.261 56.287 -0.568 0.000 1.193 74 K CB -2.086 30.237 32.500 -0.296 0.000 1.598 74 K HN -0.198 7.495 8.250 -0.733 0.118 0.278 75 W N -0.159 121.118 121.300 -0.039 0.000 2.504 75 W HA -0.462 4.155 4.660 -0.072 0.000 0.257 75 W C 1.194 177.685 176.519 -0.047 0.000 1.225 75 W CA 1.807 59.126 57.345 -0.044 0.000 1.205 75 W CB -0.792 28.666 29.460 -0.003 0.000 1.137 75 W HN 0.189 7.479 8.180 -1.389 0.057 0.612 76 N N -1.302 117.431 118.700 0.054 0.000 2.216 76 N HA -0.298 4.483 4.740 0.069 0.000 0.183 76 N C 1.136 176.611 175.510 -0.059 0.000 1.017 76 N CA 2.220 55.277 53.050 0.012 0.000 0.861 76 N CB -0.125 38.338 38.487 -0.039 0.000 0.986 76 N HN 0.020 8.255 8.380 -0.053 0.114 0.428 77 K N -1.297 119.022 120.400 -0.135 0.000 2.166 77 K HA -0.141 4.041 4.320 -0.229 0.000 0.201 77 K C 1.894 178.437 176.600 -0.095 0.000 1.052 77 K CA 2.359 58.504 56.287 -0.237 0.000 0.969 77 K CB 0.475 32.659 32.500 -0.528 0.000 0.761 77 K HN -0.196 7.857 8.250 -0.152 0.106 0.459 78 I N -1.247 119.312 120.570 -0.018 0.000 2.163 78 I HA -0.339 3.964 4.170 0.222 0.000 0.240 78 I C 2.032 178.222 176.117 0.122 0.000 1.081 78 I CA 1.333 62.705 61.300 0.120 0.000 1.353 78 I CB -1.136 36.944 38.000 0.133 0.000 1.054 78 I HN -0.548 7.631 8.210 -0.052 0.000 0.407 79 S N -0.116 115.639 115.700 0.091 0.000 2.441 79 S HA -0.433 4.066 4.470 0.049 0.000 0.242 79 S C 1.583 176.183 174.600 0.001 0.000 1.018 79 S CA 3.404 61.636 58.200 0.053 0.000 0.988 79 S CB -0.655 62.584 63.200 0.064 0.000 0.778 79 S HN 0.112 8.382 8.310 0.129 0.117 0.498 80 K N 0.131 120.498 120.400 -0.056 0.000 2.366 80 K HA -0.169 4.069 4.320 -0.136 0.000 0.198 80 K C 0.487 176.929 176.600 -0.264 0.000 1.044 80 K CA 1.971 58.146 56.287 -0.187 0.000 0.973 80 K CB -0.286 32.033 32.500 -0.302 0.000 0.767 80 K HN -0.860 7.206 8.250 -0.041 0.160 0.475 81 F N -3.981 115.920 119.950 -0.082 0.000 2.743 81 F HA -0.179 4.313 4.527 -0.059 0.000 0.297 81 F C 0.411 176.178 175.800 -0.054 0.000 1.131 81 F CA 1.996 59.954 58.000 -0.070 0.000 1.426 81 F CB 0.489 39.440 39.000 -0.082 0.000 1.116 81 F HN -0.066 8.114 8.300 0.112 0.188 0.583 82 L N -4.024 117.256 121.223 0.094 0.000 2.265 82 L HA -0.091 4.285 4.340 0.061 0.000 0.195 82 L C 0.684 177.566 176.870 0.019 0.000 1.083 82 L CA 0.232 55.103 54.840 0.052 0.000 0.798 82 L CB 1.216 43.297 42.059 0.036 0.000 0.989 82 L HN -0.946 7.154 8.230 0.073 0.173 0.472 83 K N -6.242 114.154 120.400 -0.006 0.000 3.426 83 K HA -0.356 3.937 4.320 -0.046 0.000 0.315 83 K C -0.617 175.967 176.600 -0.027 0.000 1.293 83 K CA 1.801 58.069 56.287 -0.032 0.000 0.955 83 K CB -2.247 30.229 32.500 -0.041 0.000 1.238 83 K HN 0.208 8.456 8.250 -0.004 0.000 0.441 84 N N -5.273 113.428 118.700 0.001 0.000 2.257 84 N HA 0.012 4.744 4.740 -0.014 0.000 0.200 84 N C -0.680 174.842 175.510 0.020 0.000 1.163 84 N CA 0.499 53.554 53.050 0.008 0.000 0.891 84 N CB 1.600 40.106 38.487 0.032 0.000 1.067 84 N HN 0.178 8.457 8.380 0.016 0.111 0.497 85 R N -2.358 118.163 120.500 0.036 0.000 3.018 85 R HA 0.310 4.666 4.340 0.028 0.000 0.243 85 R C -2.169 174.135 176.300 0.007 0.000 1.315 85 R CA -1.737 54.392 56.100 0.048 0.000 1.039 85 R CB 3.986 34.377 30.300 0.153 0.000 1.315 85 R HN -0.449 7.840 8.270 0.033 0.000 0.492 86 S N -2.334 113.352 115.700 -0.024 0.000 2.638 86 S HA 0.351 4.812 4.470 -0.052 -0.022 0.302 86 S C 0.464 175.004 174.600 -0.100 0.000 1.096 86 S CA -2.457 55.685 58.200 -0.097 0.000 0.953 86 S CB 3.456 66.517 63.200 -0.232 0.000 1.107 86 S HN 0.075 8.377 8.310 -0.014 0.000 0.503 87 D N 1.168 121.512 120.400 -0.093 0.000 2.182 87 D HA -0.355 4.333 4.640 0.080 0.000 0.201 87 D C 1.659 177.878 176.300 -0.134 0.000 0.986 87 D CA 3.675 57.678 54.000 0.005 0.000 0.847 87 D CB -0.561 40.342 40.800 0.171 0.000 0.942 87 D HN -0.031 8.283 8.370 -0.093 0.000 0.467 88 N N -1.978 116.540 118.700 -0.303 0.000 2.309 88 N HA -0.310 4.353 4.740 -0.128 0.000 0.182 88 N C 1.512 176.926 175.510 -0.160 0.000 1.018 88 N CA 2.664 55.566 53.050 -0.246 0.000 0.876 88 N CB 0.143 38.385 38.487 -0.408 0.000 0.972 88 N HN 0.046 8.094 8.380 -0.517 0.022 0.434 89 N N -0.768 117.847 118.700 -0.141 0.000 2.290 89 N HA -0.087 4.598 4.740 -0.090 0.000 0.179 89 N C 1.721 177.230 175.510 -0.002 0.000 1.016 89 N CA 2.186 55.194 53.050 -0.070 0.000 0.871 89 N CB 0.166 38.637 38.487 -0.026 0.000 0.987 89 N HN -0.327 7.800 8.380 -0.167 0.152 0.431 90 I N 1.607 122.178 120.570 0.000 0.000 2.193 90 I HA -0.473 4.023 4.170 0.543 0.000 0.240 90 I C 1.438 177.265 176.117 -0.485 0.000 1.084 90 I CA 4.345 65.634 61.300 -0.018 0.000 1.365 90 I CB -0.176 37.716 38.000 -0.180 0.000 1.064 90 I HN 0.439 8.551 8.210 -0.046 0.070 0.410 91 R N -1.121 118.899 120.500 -0.799 0.000 2.139 91 R HA -0.443 3.111 4.340 -1.311 0.000 0.243 91 R C 2.439 178.615 176.300 -0.207 0.000 1.145 91 R CA 3.821 59.471 56.100 -0.750 0.000 0.976 91 R CB -0.312 29.831 30.300 -0.263 0.000 0.866 91 R HN 0.570 8.357 8.270 -0.603 0.121 0.449 92 N N -2.540 116.076 118.700 -0.140 0.000 2.251 92 N HA -0.150 4.569 4.740 -0.034 0.000 0.181 92 N C 1.612 177.076 175.510 -0.076 0.000 1.019 92 N CA 2.229 55.237 53.050 -0.069 0.000 0.862 92 N CB 0.266 38.710 38.487 -0.071 0.000 0.992 92 N HN -0.615 7.553 8.380 -0.170 0.110 0.429 93 R N 0.758 121.208 120.500 -0.084 0.000 2.090 93 R HA -0.220 3.969 4.340 -0.251 0.000 0.228 93 R C 1.863 178.171 176.300 0.014 0.000 1.110 93 R CA 3.195 59.179 56.100 -0.192 0.000 0.973 93 R CB 0.121 30.083 30.300 -0.564 0.000 0.869 93 R HN 0.173 8.211 8.270 -0.061 0.195 0.440 94 W N -0.154 121.182 121.300 0.059 0.000 2.342 94 W HA -0.347 4.531 4.660 0.364 0.000 0.297 94 W C 1.256 177.793 176.519 0.031 0.000 1.213 94 W CA 3.337 60.743 57.345 0.102 0.000 1.251 94 W CB 0.123 29.442 29.460 -0.235 0.000 1.136 94 W HN 0.761 9.000 8.180 0.297 0.120 0.526 95 M N -3.856 115.707 119.600 -0.062 0.000 2.394 95 M HA -0.391 3.956 4.480 -0.221 0.000 0.264 95 M C 1.855 178.049 176.300 -0.176 0.000 1.073 95 M CA 2.884 58.101 55.300 -0.138 0.000 1.111 95 M CB -0.141 32.451 32.600 -0.014 0.000 1.401 95 M HN -0.617 7.688 8.290 0.046 0.013 0.448 96 M N 0.077 119.580 119.600 -0.161 0.000 2.287 96 M HA -0.223 4.181 4.480 -0.126 0.000 0.266 96 M C 1.329 177.522 176.300 -0.179 0.000 1.079 96 M CA 3.228 58.433 55.300 -0.158 0.000 1.146 96 M CB 0.556 33.051 32.600 -0.175 0.000 1.374 96 M HN -0.436 7.601 8.290 -0.136 0.171 0.435 97 I N -2.820 117.617 120.570 -0.222 0.000 2.584 97 I HA -0.198 3.885 4.170 -0.145 0.000 0.255 97 I C 1.705 177.609 176.117 -0.355 0.000 1.145 97 I CA -0.191 60.986 61.300 -0.205 0.000 1.462 97 I CB -0.955 37.010 38.000 -0.057 0.000 1.102 97 I HN 0.097 8.181 8.210 -0.210 0.000 0.433 98 A N -0.592 121.833 122.820 -0.658 0.000 2.119 98 A HA -0.259 3.585 4.320 -0.793 0.000 0.217 98 A C 1.274 178.656 177.584 -0.336 0.000 1.153 98 A CA 2.497 54.067 52.037 -0.778 0.000 0.692 98 A CB -0.540 17.735 19.000 -1.208 0.000 0.799 98 A HN 0.708 8.334 8.150 -0.669 0.122 0.458 99 R N -2.794 117.569 120.500 -0.228 0.000 2.189 99 R HA -0.281 3.991 4.340 -0.114 0.000 0.218 99 R C 1.709 177.970 176.300 -0.066 0.000 1.074 99 R CA 2.508 58.536 56.100 -0.120 0.000 0.991 99 R CB -0.182 30.060 30.300 -0.096 0.000 0.883 99 R HN -0.333 7.630 8.270 -0.253 0.155 0.457 100 H N -0.906 118.078 119.070 -0.143 0.000 2.415 100 H HA -0.086 4.432 4.556 -0.063 0.000 0.297 100 H C 0.851 176.138 175.328 -0.069 0.000 1.048 100 H CA 2.817 58.811 56.048 -0.090 0.000 1.365 100 H CB 0.779 30.486 29.762 -0.091 0.000 1.421 100 H HN -0.643 7.472 8.280 -0.009 0.159 0.533 101 R N -2.988 117.571 120.500 0.098 0.000 2.276 101 R HA -0.103 4.320 4.340 0.138 0.000 0.196 101 R C 1.307 177.608 176.300 0.002 0.000 0.961 101 R CA 0.633 56.774 56.100 0.068 0.000 1.024 101 R CB -0.179 30.131 30.300 0.016 0.000 0.940 101 R HN -0.751 7.530 8.270 0.018 0.000 0.480 102 A N -0.064 122.731 122.820 -0.043 0.000 1.873 102 A HA -0.224 4.079 4.320 -0.029 0.000 0.218 102 A C 0.893 178.465 177.584 -0.021 0.000 1.193 102 A CA 2.520 54.534 52.037 -0.038 0.000 0.629 102 A CB -0.488 18.479 19.000 -0.057 0.000 0.826 102 A HN -0.131 7.817 8.150 -0.064 0.164 0.447 103 K N -2.078 118.305 120.400 -0.028 0.000 2.051 103 K HA -0.182 4.091 4.320 -0.078 0.000 0.212 103 K C 0.847 177.489 176.600 0.070 0.000 1.032 103 K CA 1.601 57.866 56.287 -0.037 0.000 0.982 103 K CB 0.498 32.965 32.500 -0.055 0.000 1.002 103 K HN 0.098 8.321 8.250 -0.045 0.000 0.452 104 H N -7.557 111.474 119.070 -0.065 0.000 3.780 104 H HA 0.231 4.779 4.556 -0.014 0.000 0.266 104 H C 0.728 176.031 175.328 -0.043 0.000 1.144 104 H CA -0.716 55.311 56.048 -0.035 0.000 1.176 104 H CB -0.128 29.619 29.762 -0.025 0.000 1.690 104 H HN -0.036 8.466 8.280 0.369 0.000 0.835 105 Q N 2.212 122.019 119.800 0.012 0.000 2.449 105 Q HA -0.355 3.803 4.340 -0.303 0.000 0.214 105 Q C 1.540 177.554 176.000 0.023 0.000 0.986 105 Q CA 2.677 58.356 55.803 -0.207 0.000 0.893 105 Q CB -0.411 27.988 28.738 -0.566 0.000 0.940 105 Q HN 0.489 8.849 8.270 0.150 0.000 0.477 106 K N -1.607 118.853 120.400 0.100 0.000 2.362 106 K HA -0.249 4.219 4.320 0.247 0.000 0.202 106 K C 0.313 176.953 176.600 0.067 0.000 1.045 106 K CA 1.674 58.052 56.287 0.152 0.000 0.936 106 K CB -0.004 32.559 32.500 0.104 0.000 0.747 106 K HN 0.150 8.350 8.250 0.073 0.094 0.467 107 S N 0.000 115.696 115.700 -0.007 0.000 2.498 107 S HA 0.000 4.464 4.470 -0.009 0.000 0.327 107 S CA 0.000 58.178 58.200 -0.036 0.000 1.107 107 S CB 0.000 63.186 63.200 -0.024 0.000 0.593 107 S HN 0.000 8.201 8.310 -0.061 0.073 0.517