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 2jpi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFRSTSHVRT ESAARYVNRL CKHWGHKFEV ELTPERGFID FGDSNCELLA DATA SEQUENCE HPDHVLMILN SPDEDSLAHM QNVVADHLQR MANSESLEIA WQPAES 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 4.136 4.480 -0.574 0.000 0.227 1 M C 0.000 176.082 176.300 -0.363 0.000 1.140 1 M CA 0.000 54.996 55.300 -0.506 0.000 0.988 1 M CB 0.000 32.481 32.600 -0.199 0.000 1.302 2 F N 1.261 121.232 119.950 0.034 0.000 2.410 2 F HA 0.374 4.923 4.527 0.036 0.000 0.324 2 F C -1.321 174.505 175.800 0.043 0.000 1.093 2 F CA -2.290 55.732 58.000 0.037 0.000 1.028 2 F CB 1.112 40.135 39.000 0.038 0.000 1.309 2 F HN 0.222 7.921 8.300 -1.001 0.000 0.499 3 R N -1.714 118.932 120.500 0.243 0.000 2.510 3 R HA 0.556 5.161 4.340 0.147 -0.177 0.287 3 R C -1.061 175.326 176.300 0.146 0.000 1.084 3 R CA -0.344 55.850 56.100 0.156 0.000 0.934 3 R CB 4.143 34.510 30.300 0.110 0.000 1.201 3 R HN 0.152 8.582 8.270 0.267 0.000 0.431 4 S N 3.758 119.543 115.700 0.141 0.000 2.648 4 S HA 0.358 4.908 4.470 0.134 0.000 0.305 4 S C -1.988 172.688 174.600 0.126 0.000 1.094 4 S CA -1.603 56.684 58.200 0.143 0.000 0.983 4 S CB 2.204 65.513 63.200 0.181 0.000 1.101 4 S HN 0.090 8.482 8.310 0.136 0.000 0.514 5 T N -0.879 113.752 114.554 0.129 0.000 3.071 5 T HA 0.801 5.484 4.350 0.113 -0.266 0.311 5 T C -0.907 173.876 174.700 0.138 0.000 1.042 5 T CA -1.957 60.215 62.100 0.119 0.000 1.028 5 T CB 2.797 71.725 68.868 0.100 0.000 1.068 5 T HN -0.079 8.242 8.240 0.135 0.000 0.451 6 S N 5.420 121.206 115.700 0.142 0.000 2.451 6 S HA 0.514 5.299 4.470 0.172 -0.212 0.301 6 S C -1.425 173.275 174.600 0.166 0.000 1.116 6 S CA -1.413 56.885 58.200 0.164 0.000 1.093 6 S CB 2.126 65.427 63.200 0.168 0.000 1.017 6 S HN 0.322 8.705 8.310 0.122 0.000 0.482 7 H N 8.476 127.591 119.070 0.076 0.000 2.489 7 H HA 0.605 5.358 4.556 0.088 -0.145 0.343 7 H C -1.296 174.077 175.328 0.075 0.000 1.086 7 H CA -1.331 54.760 56.048 0.073 0.000 1.198 7 H CB 2.635 32.426 29.762 0.048 0.000 1.490 7 H HN -0.160 8.260 8.280 0.234 0.000 0.504 8 V N 4.553 124.610 119.914 0.238 0.000 3.049 8 V HA 0.264 4.554 4.120 0.283 0.000 0.309 8 V C -2.107 174.116 176.094 0.216 0.000 1.148 8 V CA -1.600 60.845 62.300 0.243 0.000 0.990 8 V CB 3.776 35.684 31.823 0.142 0.000 1.039 8 V HN 0.049 8.206 8.190 -0.054 0.000 0.430 9 R N 2.292 122.913 120.500 0.202 0.000 2.204 9 R HA 0.377 4.838 4.340 0.202 0.000 0.341 9 R C -0.840 175.533 176.300 0.121 0.000 1.035 9 R CA -0.439 55.765 56.100 0.173 0.000 0.887 9 R CB -0.112 30.280 30.300 0.154 0.000 1.114 9 R HN 0.487 8.865 8.270 0.180 0.000 0.473 10 T N 2.554 117.170 114.554 0.104 0.000 2.906 10 T HA 0.179 4.581 4.350 0.088 0.000 0.295 10 T C -2.283 172.434 174.700 0.030 0.000 1.075 10 T CA -1.137 61.011 62.100 0.080 0.000 1.005 10 T CB 2.840 71.769 68.868 0.102 0.000 1.136 10 T HN -0.336 7.970 8.240 0.110 0.000 0.498 11 E N 2.990 123.195 120.200 0.008 0.000 2.202 11 E HA 0.240 4.745 4.350 -0.053 -0.187 0.272 11 E C -0.325 176.177 176.600 -0.162 0.000 0.951 11 E CA -0.819 55.550 56.400 -0.051 0.000 0.813 11 E CB 1.702 31.390 29.700 -0.021 0.000 1.151 11 E HN 0.315 8.701 8.360 0.043 0.000 0.398 12 S N 3.996 119.572 115.700 -0.205 0.000 3.521 12 S HA -0.365 3.954 4.470 -0.251 0.000 0.328 12 S C 0.912 175.212 174.600 -0.500 0.000 1.165 12 S CA 1.036 59.048 58.200 -0.313 0.000 0.941 12 S CB -0.288 62.729 63.200 -0.305 0.000 0.951 12 S HN 0.860 8.975 8.310 -0.159 0.099 0.539 13 A N 0.832 123.436 122.820 -0.359 0.000 1.873 13 A HA -0.441 3.662 4.320 -0.363 0.000 0.218 13 A C 0.652 178.092 177.584 -0.240 0.000 1.193 13 A CA 3.108 54.967 52.037 -0.295 0.000 0.629 13 A CB -0.519 18.399 19.000 -0.136 0.000 0.826 13 A HN -0.518 7.443 8.150 -0.251 0.039 0.447 14 A N -3.498 119.212 122.820 -0.184 0.000 2.054 14 A HA -0.327 4.062 4.320 -0.052 -0.100 0.223 14 A C 1.902 179.431 177.584 -0.092 0.000 1.169 14 A CA 2.753 54.728 52.037 -0.103 0.000 0.655 14 A CB -0.949 17.994 19.000 -0.095 0.000 0.812 14 A HN 0.208 8.238 8.150 -0.201 0.000 0.462 15 R N -2.279 118.116 120.500 -0.174 0.000 2.075 15 R HA -0.098 4.214 4.340 -0.048 0.000 0.226 15 R C 2.033 178.355 176.300 0.037 0.000 1.114 15 R CA 1.628 57.668 56.100 -0.100 0.000 0.972 15 R CB -0.719 29.489 30.300 -0.153 0.000 0.869 15 R HN -0.499 7.550 8.270 -0.290 0.047 0.437 16 Y N -1.621 118.668 120.300 -0.018 0.000 2.421 16 Y HA -0.199 4.326 4.550 -0.041 0.000 0.292 16 Y C 2.869 178.769 175.900 -0.000 0.000 1.136 16 Y CA 1.162 59.251 58.100 -0.019 0.000 1.255 16 Y CB -1.008 37.448 38.460 -0.006 0.000 0.991 16 Y HN -0.243 7.757 8.280 -0.318 0.089 0.552 17 V N -0.408 119.589 119.914 0.139 0.000 2.346 17 V HA -0.539 3.663 4.120 0.136 0.000 0.244 17 V C 1.001 177.146 176.094 0.084 0.000 1.037 17 V CA 4.288 66.653 62.300 0.108 0.000 1.029 17 V CB 0.029 31.898 31.823 0.077 0.000 0.663 17 V HN -0.509 7.601 8.190 0.083 0.131 0.454 18 N N -1.093 117.642 118.700 0.058 0.000 2.309 18 N HA -0.278 4.491 4.740 0.049 0.000 0.182 18 N C 1.912 177.447 175.510 0.041 0.000 1.018 18 N CA 2.665 55.741 53.050 0.044 0.000 0.876 18 N CB 0.008 38.509 38.487 0.023 0.000 0.972 18 N HN -0.615 7.791 8.380 0.044 0.000 0.434 19 R N -0.644 119.886 120.500 0.049 0.000 2.236 19 R HA -0.165 4.186 4.340 0.019 0.000 0.208 19 R C 1.558 177.860 176.300 0.003 0.000 1.036 19 R CA 2.006 58.123 56.100 0.029 0.000 1.001 19 R CB -0.180 30.147 30.300 0.045 0.000 0.896 19 R HN 0.176 8.463 8.270 0.071 0.025 0.464 20 L N -0.554 120.680 121.223 0.019 0.000 2.044 20 L HA -0.295 3.980 4.340 -0.109 0.000 0.205 20 L C 1.668 178.581 176.870 0.072 0.000 1.075 20 L CA 3.078 57.928 54.840 0.018 0.000 0.747 20 L CB -0.354 41.773 42.059 0.115 0.000 0.903 20 L HN -0.608 7.500 8.230 0.052 0.154 0.435 21 C N -3.088 116.259 119.300 0.079 0.000 2.411 21 C HA -0.403 4.123 4.460 0.109 0.000 0.279 21 C C 1.601 176.619 174.990 0.046 0.000 1.288 21 C CA 3.866 62.932 59.018 0.081 0.000 1.764 21 C CB -1.801 25.983 27.740 0.072 0.000 1.974 21 C HN -0.180 8.095 8.230 0.075 0.000 0.498 22 K N -2.965 117.441 120.400 0.010 0.000 2.305 22 K HA -0.117 4.176 4.320 -0.044 0.000 0.199 22 K C 0.858 177.391 176.600 -0.112 0.000 1.047 22 K CA 2.068 58.329 56.287 -0.043 0.000 0.976 22 K CB -0.426 32.049 32.500 -0.043 0.000 0.765 22 K HN -0.249 7.990 8.250 0.017 0.021 0.474 23 H N -0.427 118.509 119.070 -0.224 0.000 2.300 23 H HA -0.114 4.200 4.556 -0.403 0.000 0.312 23 H C 0.374 175.461 175.328 -0.401 0.000 1.057 23 H CA 2.764 58.549 56.048 -0.438 0.000 1.380 23 H CB 1.164 30.517 29.762 -0.682 0.000 1.424 23 H HN -0.752 7.344 8.280 -0.001 0.183 0.534 24 W N -5.064 116.320 121.300 0.140 0.000 3.003 24 W HA -0.005 4.735 4.660 0.134 0.000 0.257 24 W C 1.117 177.696 176.519 0.100 0.000 1.308 24 W CA -0.700 56.712 57.345 0.112 0.000 1.529 24 W CB 0.717 30.223 29.460 0.076 0.000 1.115 24 W HN 0.157 8.273 8.180 0.064 0.102 0.659 25 G N -1.337 107.601 108.800 0.230 0.000 3.090 25 G HA2 -0.182 3.904 3.960 0.210 0.000 0.259 25 G HA3 -0.182 4.040 3.960 0.110 -0.195 0.259 25 G C -0.890 174.113 174.900 0.172 0.000 0.797 25 G CA 0.334 45.538 45.100 0.174 0.000 2.032 25 G HN -0.416 7.920 8.290 0.150 0.043 0.614 26 H N 0.871 120.031 119.070 0.149 0.000 2.788 26 H HA 0.136 4.721 4.556 0.048 0.000 0.262 26 H C 0.723 176.081 175.328 0.050 0.000 0.968 26 H CA 0.334 56.435 56.048 0.089 0.000 1.218 26 H CB 1.352 31.179 29.762 0.109 0.000 1.443 26 H HN 0.138 8.581 8.280 0.396 0.075 0.478 27 K N -2.006 118.496 120.400 0.171 0.000 2.702 27 K HA 0.112 4.371 4.320 -0.102 0.000 0.182 27 K C -1.516 174.839 176.600 -0.407 0.000 1.167 27 K CA 0.520 56.742 56.287 -0.109 0.000 1.128 27 K CB 0.804 33.204 32.500 -0.167 0.000 0.838 27 K HN -0.381 8.046 8.250 0.296 0.000 0.491 28 F N -1.069 118.871 119.950 -0.018 0.000 2.664 28 F HA 0.132 4.593 4.527 -0.110 0.000 0.317 28 F C -1.466 174.282 175.800 -0.086 0.000 1.108 28 F CA -1.496 56.435 58.000 -0.116 0.000 0.957 28 F CB 3.831 42.654 39.000 -0.295 0.000 1.365 28 F HN -0.757 7.645 8.300 0.170 0.000 0.475 29 E N 2.970 123.238 120.200 0.114 0.000 2.070 29 E HA 0.157 4.551 4.350 0.073 0.000 0.282 29 E C -1.338 175.286 176.600 0.040 0.000 1.104 29 E CA -0.267 56.174 56.400 0.069 0.000 0.876 29 E CB -0.984 28.763 29.700 0.078 0.000 1.055 29 E HN 0.654 9.107 8.360 0.156 0.000 0.401 30 V N 1.062 121.022 119.914 0.077 0.000 2.350 30 V HA 0.799 5.220 4.120 0.044 -0.275 0.285 30 V C -0.609 175.560 176.094 0.126 0.000 1.014 30 V CA -2.393 59.956 62.300 0.082 0.000 0.831 30 V CB 1.158 33.032 31.823 0.085 0.000 1.000 30 V HN -0.066 8.176 8.190 0.086 0.000 0.433 31 E N 7.298 127.615 120.200 0.196 0.000 2.249 31 E HA 0.164 4.590 4.350 0.125 0.000 0.280 31 E C -1.719 174.959 176.600 0.130 0.000 1.016 31 E CA -1.160 55.343 56.400 0.171 0.000 0.830 31 E CB 2.623 32.450 29.700 0.212 0.000 1.081 31 E HN 0.286 8.694 8.360 0.258 0.106 0.395 32 L N 5.382 126.655 121.223 0.084 0.000 2.345 32 L HA 0.389 4.775 4.340 0.077 0.000 0.274 32 L C -1.122 175.776 176.870 0.047 0.000 0.999 32 L CA -0.642 54.237 54.840 0.065 0.000 0.849 32 L CB 0.982 43.071 42.059 0.050 0.000 1.220 32 L HN 0.404 8.677 8.230 0.072 0.000 0.422 33 T N 4.551 119.132 114.554 0.046 0.000 2.916 33 T HA 0.549 4.913 4.350 0.023 0.000 0.292 33 T C -1.512 173.206 174.700 0.030 0.000 1.064 33 T CA -3.247 58.871 62.100 0.030 0.000 1.011 33 T CB 0.743 69.624 68.868 0.021 0.000 1.152 33 T HN -0.055 8.221 8.240 0.059 0.000 0.510 34 P HA 0.119 4.556 4.420 0.027 0.000 0.237 34 P C -1.525 175.800 177.300 0.041 0.000 1.723 34 P CA 0.016 63.133 63.100 0.030 0.000 0.882 34 P CB -1.140 30.576 31.700 0.027 0.000 1.810 35 E N -5.698 114.523 120.200 0.036 0.000 2.527 35 E HA 0.208 4.578 4.350 0.033 0.000 0.211 35 E C -1.452 175.168 176.600 0.033 0.000 1.031 35 E CA 0.566 56.983 56.400 0.029 0.000 1.654 35 E CB 3.518 33.226 29.700 0.013 0.000 2.873 35 E HN 0.439 8.704 8.360 0.036 0.117 1.109 36 R N -4.007 116.522 120.500 0.049 0.000 2.774 36 R HA 0.522 5.041 4.340 0.064 -0.140 0.279 36 R C -2.058 174.301 176.300 0.098 0.000 1.022 36 R CA -0.882 55.260 56.100 0.071 0.000 0.855 36 R CB 2.287 32.633 30.300 0.078 0.000 1.279 36 R HN -0.871 7.428 8.270 0.048 0.000 0.485 37 G N -1.456 107.415 108.800 0.119 0.000 2.384 37 G HA2 0.474 4.694 3.960 0.137 0.000 0.316 37 G HA3 0.474 4.510 3.960 0.127 0.000 0.316 37 G C -2.904 172.107 174.900 0.185 0.000 1.160 37 G CA -1.282 43.902 45.100 0.140 0.000 0.936 37 G HN 0.125 8.377 8.290 0.113 0.105 0.455 38 F N 7.840 127.810 119.950 0.033 0.000 2.405 38 F HA 0.368 4.907 4.527 0.020 0.000 0.355 38 F C -2.385 173.419 175.800 0.005 0.000 1.121 38 F CA -1.664 56.347 58.000 0.020 0.000 1.112 38 F CB 2.289 41.298 39.000 0.016 0.000 1.126 38 F HN -0.235 8.241 8.300 0.293 0.000 0.481 39 I N 8.163 128.401 120.570 -0.553 0.000 2.517 39 I HA 0.681 4.848 4.170 -0.448 -0.266 0.280 39 I C -1.704 173.971 176.117 -0.736 0.000 1.061 39 I CA -1.295 59.678 61.300 -0.545 0.000 1.091 39 I CB 1.740 39.536 38.000 -0.338 0.000 1.205 39 I HN -0.051 7.847 8.210 -0.520 0.000 0.459 40 D N 5.553 125.492 120.400 -0.769 0.000 2.193 40 D HA 0.269 4.658 4.640 -0.419 0.000 0.244 40 D C -1.278 174.844 176.300 -0.297 0.000 1.064 40 D CA -1.598 52.108 54.000 -0.490 0.000 0.845 40 D CB 1.608 42.189 40.800 -0.365 0.000 1.148 40 D HN -0.291 7.660 8.370 -0.699 0.000 0.464 41 F N 1.199 121.048 119.950 -0.169 0.000 2.765 41 F HA -0.017 4.555 4.527 0.075 0.000 0.302 41 F C 0.998 176.850 175.800 0.086 0.000 1.111 41 F CA 1.220 59.186 58.000 -0.056 0.000 1.359 41 F CB 0.986 39.844 39.000 -0.236 0.000 1.097 41 F HN 0.506 8.831 8.300 0.042 0.000 0.577 42 G N 0.086 108.986 108.800 0.167 0.000 3.700 42 G HA2 -0.303 3.720 3.960 0.105 0.000 0.211 42 G HA3 -0.303 3.747 3.960 0.150 0.000 0.211 42 G C 0.241 175.193 174.900 0.086 0.000 1.777 42 G CA 0.029 45.205 45.100 0.128 0.000 1.460 42 G HN -0.273 7.991 8.290 0.089 0.080 0.615 43 D N 4.921 125.369 120.400 0.081 0.000 3.072 43 D HA 0.382 5.041 4.640 0.031 0.000 0.250 43 D C -1.636 174.676 176.300 0.020 0.000 1.304 43 D CA -0.210 53.813 54.000 0.039 0.000 0.861 43 D CB -0.946 39.870 40.800 0.027 0.000 1.062 43 D HN 0.208 8.642 8.370 0.107 0.000 0.481 44 S N -4.216 111.501 115.700 0.030 0.000 2.631 44 S HA 0.028 4.623 4.470 -0.008 -0.130 0.267 44 S C -2.571 172.033 174.600 0.007 0.000 1.096 44 S CA -0.263 57.943 58.200 0.010 0.000 0.911 44 S CB 1.038 64.237 63.200 -0.001 0.000 1.175 44 S HN -0.773 7.469 8.310 0.046 0.096 0.478 45 N N -0.989 117.704 118.700 -0.013 0.000 2.859 45 N HA 0.261 4.888 4.740 -0.188 0.000 0.250 45 N C -1.935 173.534 175.510 -0.069 0.000 1.341 45 N CA 0.580 53.581 53.050 -0.080 0.000 0.881 45 N CB 4.693 43.192 38.487 0.019 0.000 1.516 45 N HN 0.032 8.409 8.380 -0.005 0.000 0.503 46 C N 2.070 121.283 119.300 -0.145 0.000 2.892 46 C HA 0.240 4.800 4.460 -0.020 -0.111 0.360 46 C C -2.084 172.881 174.990 -0.042 0.000 1.054 46 C CA -0.679 58.297 59.018 -0.070 0.000 1.326 46 C CB 1.610 29.306 27.740 -0.072 0.000 1.806 46 C HN 0.562 8.602 8.230 -0.315 0.000 0.490 47 E N 7.994 128.228 120.200 0.057 0.000 2.222 47 E HA 0.967 5.636 4.350 0.141 -0.235 0.272 47 E C -2.006 174.651 176.600 0.094 0.000 0.982 47 E CA -1.935 54.541 56.400 0.127 0.000 0.842 47 E CB 4.234 34.054 29.700 0.201 0.000 1.144 47 E HN 0.843 9.242 8.360 0.065 0.000 0.397 48 L N 4.172 125.457 121.223 0.104 0.000 2.446 48 L HA 0.497 5.036 4.340 0.076 -0.153 0.268 48 L C -2.203 174.713 176.870 0.077 0.000 0.975 48 L CA -0.951 53.942 54.840 0.089 0.000 0.848 48 L CB 2.895 45.020 42.059 0.110 0.000 1.225 48 L HN -0.026 8.278 8.230 0.124 0.000 0.410 49 L N 7.755 129.012 121.223 0.057 0.000 2.305 49 L HA 0.651 5.233 4.340 0.038 -0.219 0.281 49 L C -1.690 175.186 176.870 0.011 0.000 1.085 49 L CA -1.194 53.667 54.840 0.035 0.000 0.813 49 L CB 2.558 44.637 42.059 0.034 0.000 1.157 49 L HN 1.136 9.280 8.230 0.056 0.121 0.436 50 A N 6.300 129.112 122.820 -0.013 0.000 2.446 50 A HA 0.575 4.992 4.320 -0.085 -0.148 0.282 50 A C -2.016 175.517 177.584 -0.084 0.000 1.102 50 A CA -0.799 51.203 52.037 -0.057 0.000 0.737 50 A CB 2.326 21.315 19.000 -0.018 0.000 1.212 50 A HN 0.237 8.389 8.150 0.002 0.000 0.434 51 H N 5.464 124.264 119.070 -0.450 0.000 2.651 51 H HA 0.423 4.800 4.556 -0.298 0.000 0.353 51 H C -0.376 174.740 175.328 -0.354 0.000 1.178 51 H CA -2.580 53.167 56.048 -0.502 0.000 1.224 51 H CB 3.527 32.682 29.762 -1.011 0.000 1.702 51 H HN 0.983 8.924 8.280 -0.372 0.116 0.550 52 P HA -0.239 4.034 4.420 -0.246 0.000 0.221 52 P C -0.755 176.451 177.300 -0.156 0.000 1.141 52 P CA 2.377 65.311 63.100 -0.277 0.000 0.794 52 P CB 0.193 31.708 31.700 -0.308 0.000 0.764 53 D N -6.750 113.593 120.400 -0.095 0.000 2.497 53 D HA 0.249 5.013 4.640 -0.001 -0.124 0.256 53 D C -2.048 174.331 176.300 0.132 0.000 1.273 53 D CA -0.564 53.456 54.000 0.033 0.000 0.812 53 D CB 2.080 42.937 40.800 0.094 0.000 1.190 53 D HN 0.285 8.505 8.370 -0.149 0.061 0.524 54 H N -4.963 114.136 119.070 0.049 0.000 3.016 54 H HA 0.473 5.036 4.556 0.011 0.000 0.362 54 H C -2.645 172.666 175.328 -0.027 0.000 1.233 54 H CA -1.496 54.556 56.048 0.006 0.000 1.124 54 H CB 2.597 32.355 29.762 -0.007 0.000 1.850 54 H HN -0.628 7.369 8.280 -0.275 0.118 0.549 55 V N 0.180 120.092 119.914 -0.002 0.000 2.808 55 V HA 0.712 4.978 4.120 -0.038 -0.169 0.308 55 V C -2.892 173.165 176.094 -0.063 0.000 1.099 55 V CA -1.916 60.369 62.300 -0.024 0.000 0.920 55 V CB 4.015 35.853 31.823 0.024 0.000 1.014 55 V HN 0.042 8.218 8.190 -0.023 0.000 0.425 56 L N 6.305 127.519 121.223 -0.016 0.000 2.354 56 L HA 0.811 5.304 4.340 -0.036 -0.174 0.269 56 L C -1.393 175.500 176.870 0.038 0.000 1.005 56 L CA -1.903 52.933 54.840 -0.007 0.000 0.819 56 L CB 4.481 46.546 42.059 0.009 0.000 1.311 56 L HN 1.054 9.139 8.230 0.008 0.149 0.423 57 M N 2.040 121.673 119.600 0.056 0.000 2.093 57 M HA 0.446 5.099 4.480 0.057 -0.138 0.297 57 M C -1.370 174.973 176.300 0.072 0.000 0.938 57 M CA -0.597 54.739 55.300 0.061 0.000 0.920 57 M CB 1.877 34.509 32.600 0.055 0.000 1.517 57 M HN 0.362 8.690 8.290 0.063 0.000 0.427 58 I N 3.868 124.481 120.570 0.071 0.000 2.509 58 I HA 0.874 5.301 4.170 0.085 -0.206 0.293 58 I C -1.731 174.431 176.117 0.073 0.000 1.020 58 I CA -1.676 59.672 61.300 0.080 0.000 1.088 58 I CB 3.559 41.609 38.000 0.084 0.000 1.267 58 I HN 0.190 8.442 8.210 0.070 0.000 0.430 59 L N 2.303 123.570 121.223 0.073 0.000 2.362 59 L HA 0.630 5.099 4.340 0.047 -0.101 0.271 59 L C -2.600 174.311 176.870 0.068 0.000 1.002 59 L CA -2.262 52.612 54.840 0.057 0.000 0.818 59 L CB 2.536 44.620 42.059 0.041 0.000 1.298 59 L HN -0.218 8.062 8.230 0.084 0.000 0.420 60 N N 3.198 121.931 118.700 0.054 0.000 2.569 60 N HA 0.542 5.451 4.740 0.041 -0.144 0.254 60 N C -1.276 174.234 175.510 0.001 0.000 1.004 60 N CA -1.099 51.976 53.050 0.041 0.000 0.904 60 N CB 1.708 40.237 38.487 0.070 0.000 1.165 60 N HN -0.261 8.024 8.380 0.042 0.120 0.513 61 S N 1.978 117.656 115.700 -0.037 0.000 2.548 61 S HA 0.563 4.993 4.470 -0.067 0.000 0.276 61 S C -1.986 172.449 174.600 -0.275 0.000 1.129 61 S CA -2.331 55.819 58.200 -0.083 0.000 0.931 61 S CB 2.603 65.797 63.200 -0.011 0.000 1.068 61 S HN -0.517 7.779 8.310 -0.023 0.000 0.480 62 P HA -0.045 4.101 4.420 -0.674 -0.131 0.234 62 P C -1.853 175.182 177.300 -0.441 0.000 1.167 62 P CA 1.078 63.907 63.100 -0.452 0.000 0.763 62 P CB 0.132 31.709 31.700 -0.205 0.000 0.835 63 D N -3.032 117.296 120.400 -0.120 0.000 2.756 63 D HA 0.088 5.037 4.640 0.515 0.000 0.226 63 D C -0.231 176.287 176.300 0.363 0.000 1.186 63 D CA -1.507 52.641 54.000 0.246 0.000 0.845 63 D CB 2.391 43.260 40.800 0.114 0.000 1.610 63 D HN -0.524 7.714 8.370 -0.101 0.071 0.465 64 E N 1.506 121.955 120.200 0.416 0.000 2.085 64 E HA -0.482 4.027 4.350 0.264 0.000 0.194 64 E C 1.426 178.078 176.600 0.086 0.000 0.994 64 E CA 5.194 61.711 56.400 0.194 0.000 0.801 64 E CB -0.391 29.330 29.700 0.034 0.000 0.743 64 E HN 0.505 9.130 8.360 0.442 0.000 0.453 65 D N -2.362 118.069 120.400 0.052 0.000 2.126 65 D HA -0.253 4.360 4.640 -0.045 0.000 0.190 65 D C 2.497 178.805 176.300 0.014 0.000 1.001 65 D CA 3.471 57.468 54.000 -0.007 0.000 0.841 65 D CB -0.346 40.442 40.800 -0.019 0.000 0.949 65 D HN 0.172 8.585 8.370 0.072 0.000 0.446 66 S N -0.191 115.535 115.700 0.044 0.000 2.343 66 S HA -0.342 4.171 4.470 0.071 0.000 0.219 66 S C 1.915 176.545 174.600 0.049 0.000 1.033 66 S CA 3.251 61.478 58.200 0.045 0.000 1.014 66 S CB 0.130 63.338 63.200 0.014 0.000 0.915 66 S HN -0.475 8.165 8.310 0.051 -0.300 0.435 67 L N 1.618 122.886 121.223 0.075 0.000 1.976 67 L HA -0.403 3.982 4.340 0.075 0.000 0.223 67 L C 1.398 178.292 176.870 0.040 0.000 1.081 67 L CA 3.105 58.000 54.840 0.092 0.000 0.784 67 L CB -0.281 41.905 42.059 0.212 0.000 0.896 67 L HN 0.521 8.697 8.230 0.102 0.115 0.438 68 A N -2.802 120.021 122.820 0.006 0.000 1.930 68 A HA -0.463 3.796 4.320 -0.102 0.000 0.217 68 A C 1.305 178.862 177.584 -0.044 0.000 1.175 68 A CA 2.934 54.923 52.037 -0.079 0.000 0.627 68 A CB -0.658 18.247 19.000 -0.158 0.000 0.815 68 A HN 0.833 8.869 8.150 0.021 0.126 0.443 69 H N -0.233 118.752 119.070 -0.141 0.000 2.390 69 H HA -0.406 4.040 4.556 -0.183 0.000 0.298 69 H C 2.229 177.456 175.328 -0.170 0.000 1.106 69 H CA 3.294 59.236 56.048 -0.176 0.000 1.297 69 H CB 0.346 29.984 29.762 -0.208 0.000 1.375 69 H HN -0.193 8.032 8.280 0.064 0.094 0.509 70 M N -2.434 117.129 119.600 -0.062 0.000 2.115 70 M HA -0.208 4.166 4.480 -0.177 0.000 0.261 70 M C 2.288 178.539 176.300 -0.082 0.000 1.079 70 M CA 1.780 57.015 55.300 -0.108 0.000 1.143 70 M CB -0.732 31.831 32.600 -0.063 0.000 1.332 70 M HN 0.040 8.215 8.290 -0.012 0.107 0.421 71 Q N -2.036 117.737 119.800 -0.045 0.000 2.234 71 Q HA -0.373 3.957 4.340 -0.017 0.000 0.206 71 Q C 2.785 178.737 176.000 -0.081 0.000 0.980 71 Q CA 3.010 58.793 55.803 -0.033 0.000 0.869 71 Q CB -0.768 27.977 28.738 0.013 0.000 0.912 71 Q HN 0.106 8.361 8.270 -0.025 0.000 0.436 72 N N -0.811 117.820 118.700 -0.116 0.000 2.220 72 N HA -0.150 4.504 4.740 -0.144 0.000 0.182 72 N C 1.609 177.029 175.510 -0.150 0.000 1.023 72 N CA 2.289 55.256 53.050 -0.139 0.000 0.856 72 N CB 0.315 38.710 38.487 -0.153 0.000 0.997 72 N HN 0.136 8.325 8.380 -0.099 0.131 0.429 73 V N 0.963 120.782 119.914 -0.158 0.000 2.317 73 V HA -0.494 3.534 4.120 -0.153 0.000 0.251 73 V C 1.995 177.706 176.094 -0.639 0.000 1.065 73 V CA 4.134 66.281 62.300 -0.255 0.000 1.049 73 V CB -0.037 31.652 31.823 -0.223 0.000 0.651 73 V HN -0.481 7.642 8.190 -0.112 0.000 0.450 74 V N -1.611 117.997 119.914 -0.511 0.000 2.323 74 V HA -0.454 3.028 4.120 -1.064 0.000 0.244 74 V C 1.383 177.313 176.094 -0.273 0.000 1.041 74 V CA 3.952 65.934 62.300 -0.530 0.000 1.025 74 V CB -0.408 31.306 31.823 -0.182 0.000 0.656 74 V HN -0.721 7.277 8.190 -0.300 0.012 0.451 75 A N -0.854 121.882 122.820 -0.140 0.000 2.042 75 A HA -0.375 3.948 4.320 0.006 0.000 0.222 75 A C 1.722 179.294 177.584 -0.021 0.000 1.167 75 A CA 2.742 54.756 52.037 -0.039 0.000 0.649 75 A CB -0.694 18.294 19.000 -0.020 0.000 0.809 75 A HN -0.571 7.427 8.150 -0.141 0.067 0.457 76 D N -3.378 116.986 120.400 -0.060 0.000 2.137 76 D HA -0.209 4.458 4.640 0.045 0.000 0.202 76 D C 1.942 178.345 176.300 0.171 0.000 0.970 76 D CA 3.551 57.581 54.000 0.050 0.000 0.837 76 D CB 0.356 41.202 40.800 0.077 0.000 0.981 76 D HN -0.407 7.721 8.370 -0.163 0.145 0.475 77 H N -0.092 119.001 119.070 0.038 0.000 2.352 77 H HA -0.215 4.347 4.556 0.011 0.000 0.299 77 H C 2.661 177.971 175.328 -0.029 0.000 1.097 77 H CA 1.557 57.616 56.048 0.019 0.000 1.311 77 H CB -0.519 29.278 29.762 0.059 0.000 1.377 77 H HN -0.389 7.722 8.280 -0.115 0.100 0.504 78 L N -2.962 118.338 121.223 0.128 0.000 2.191 78 L HA -0.329 4.066 4.340 0.092 0.000 0.212 78 L C 1.856 178.754 176.870 0.046 0.000 1.103 78 L CA 2.559 57.452 54.840 0.087 0.000 0.769 78 L CB -0.560 41.558 42.059 0.098 0.000 0.908 78 L HN -0.241 8.058 8.230 0.114 0.000 0.438 79 Q N -1.013 118.815 119.800 0.047 0.000 2.083 79 Q HA -0.252 4.109 4.340 0.035 0.000 0.198 79 Q C 2.972 178.973 176.000 0.001 0.000 0.969 79 Q CA 2.768 58.590 55.803 0.032 0.000 0.838 79 Q CB -0.082 28.681 28.738 0.041 0.000 0.900 79 Q HN -0.735 7.425 8.270 0.066 0.149 0.436 80 R N -1.112 119.381 120.500 -0.012 0.000 2.096 80 R HA -0.293 4.029 4.340 -0.030 0.000 0.235 80 R C 2.047 178.271 176.300 -0.126 0.000 1.127 80 R CA 2.680 58.746 56.100 -0.057 0.000 0.968 80 R CB 0.054 30.312 30.300 -0.070 0.000 0.861 80 R HN -0.350 7.932 8.270 0.021 0.000 0.440 81 M N -7.568 111.908 119.600 -0.206 0.000 2.558 81 M HA -0.023 4.243 4.480 -0.356 0.000 0.255 81 M C -0.979 175.258 176.300 -0.106 0.000 1.113 81 M CA 0.518 55.612 55.300 -0.343 0.000 1.097 81 M CB 0.225 32.288 32.600 -0.895 0.000 1.426 81 M HN -0.793 7.381 8.290 -0.170 0.014 0.488 82 A N -0.593 122.208 122.820 -0.032 0.000 2.646 82 A HA 0.304 4.646 4.320 0.037 0.000 0.312 82 A C -1.969 175.626 177.584 0.019 0.000 1.245 82 A CA -0.868 51.184 52.037 0.025 0.000 0.755 82 A CB 0.837 19.873 19.000 0.061 0.000 1.132 82 A HN -0.678 7.257 8.150 -0.041 0.191 0.458 83 N N 3.613 122.321 118.700 0.013 0.000 2.408 83 N HA -0.056 4.692 4.740 0.013 0.000 0.257 83 N C -0.199 175.324 175.510 0.021 0.000 1.064 83 N CA 0.824 53.882 53.050 0.013 0.000 0.952 83 N CB 0.386 38.877 38.487 0.007 0.000 1.093 83 N HN 0.284 8.670 8.380 0.010 0.000 0.490 84 S N 1.865 117.579 115.700 0.023 0.000 1.610 84 S HA -0.054 4.429 4.470 0.021 0.000 0.134 84 S C -1.134 173.482 174.600 0.026 0.000 0.563 84 S CA 0.517 58.732 58.200 0.025 0.000 1.548 84 S CB 0.682 63.899 63.200 0.028 0.000 0.843 84 S HN 0.577 8.901 8.310 0.023 0.000 0.275 85 E N 1.167 121.385 120.200 0.030 0.000 2.429 85 E HA 0.279 4.646 4.350 0.028 0.000 0.280 85 E C -1.692 174.930 176.600 0.036 0.000 1.068 85 E CA -0.649 55.771 56.400 0.032 0.000 0.837 85 E CB 1.398 31.118 29.700 0.035 0.000 1.357 85 E HN -0.327 8.052 8.360 0.031 0.000 0.455 86 S N 2.077 117.799 115.700 0.038 0.000 4.051 86 S HA -0.063 4.430 4.470 0.037 0.000 0.215 86 S C -0.276 174.356 174.600 0.053 0.000 1.289 86 S CA -0.059 58.166 58.200 0.041 0.000 0.907 86 S CB -1.369 61.854 63.200 0.040 0.000 1.603 86 S HN 0.426 8.757 8.310 0.036 0.000 0.453 87 L N 2.217 123.472 121.223 0.054 0.000 4.301 87 L HA -0.365 4.014 4.340 0.065 0.000 0.563 87 L C -0.802 176.114 176.870 0.077 0.000 1.000 87 L CA 1.050 55.930 54.840 0.066 0.000 0.787 87 L CB -0.288 41.812 42.059 0.068 0.000 0.567 87 L HN 0.142 8.345 8.230 0.047 0.055 1.010 88 E N 5.164 125.409 120.200 0.075 0.000 1.985 88 E HA -0.178 4.219 4.350 0.079 0.000 0.268 88 E C -1.093 175.565 176.600 0.096 0.000 1.219 88 E CA 0.687 57.134 56.400 0.078 0.000 0.942 88 E CB -1.115 28.622 29.700 0.063 0.000 1.045 88 E HN 0.140 8.542 8.360 0.070 0.000 0.413 89 I N -0.327 120.313 120.570 0.117 0.000 2.499 89 I HA 0.348 4.596 4.170 0.131 0.000 0.288 89 I C -1.995 174.216 176.117 0.156 0.000 1.048 89 I CA -2.679 58.706 61.300 0.142 0.000 1.062 89 I CB 1.954 40.046 38.000 0.152 0.000 1.238 89 I HN -0.407 7.879 8.210 0.126 0.000 0.426 90 A N 8.342 131.223 122.820 0.103 0.000 2.279 90 A HA 0.406 4.689 4.320 -0.061 0.000 0.306 90 A C -1.038 176.579 177.584 0.055 0.000 1.300 90 A CA -1.160 50.878 52.037 0.003 0.000 0.925 90 A CB 0.498 19.464 19.000 -0.056 0.000 1.152 90 A HN 0.431 8.646 8.150 0.109 0.000 0.544 91 W N 3.138 124.454 121.300 0.028 0.000 2.351 91 W HA 0.306 4.987 4.660 0.035 0.000 0.311 91 W C -1.570 174.962 176.519 0.020 0.000 1.168 91 W CA -1.776 55.585 57.345 0.026 0.000 1.200 91 W CB 0.316 29.787 29.460 0.018 0.000 1.221 91 W HN 0.127 8.171 8.180 -0.226 0.000 0.519 92 Q N 2.945 122.855 119.800 0.184 0.000 2.260 92 Q HA 0.296 4.568 4.340 -0.113 0.000 0.242 92 Q C -0.426 175.715 176.000 0.236 0.000 0.932 92 Q CA -2.073 53.772 55.803 0.069 0.000 0.891 92 Q CB 0.351 29.126 28.738 0.061 0.000 1.222 92 Q HN 0.029 8.442 8.270 0.239 0.000 0.453 93 P HA -0.257 4.375 4.420 0.354 0.000 0.217 93 P C -1.077 176.322 177.300 0.166 0.000 1.151 93 P CA 1.670 64.887 63.100 0.194 0.000 0.849 93 P CB 0.089 31.827 31.700 0.063 0.000 0.787 94 A N -7.544 115.355 122.820 0.132 0.000 3.845 94 A HA -0.251 4.340 4.320 0.144 -0.184 0.201 94 A C -2.152 175.504 177.584 0.119 0.000 1.302 94 A CA -0.140 51.982 52.037 0.141 0.000 1.172 94 A CB -1.674 17.434 19.000 0.179 0.000 1.055 94 A HN -0.085 8.113 8.150 0.110 0.018 0.774 95 E N -3.921 116.318 120.200 0.065 0.000 9.124 95 E HA -0.223 4.141 4.350 0.023 0.000 0.465 95 E C -1.976 174.611 176.600 -0.021 0.000 1.360 95 E CA 0.790 57.217 56.400 0.045 0.000 2.361 95 E CB 0.297 30.052 29.700 0.092 0.000 1.026 95 E HN -0.011 8.382 8.360 0.056 0.000 0.374 96 S N 0.000 115.686 115.700 -0.024 0.000 2.498 96 S HA 0.000 4.260 4.470 -0.349 0.000 0.327 96 S CA 0.000 58.135 58.200 -0.109 0.000 1.107 96 S CB 0.000 63.138 63.200 -0.103 0.000 0.593 96 S HN 0.000 8.318 8.310 0.013 0.000 0.517