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 2ksp_1_A DATA FIRST_RESID 35 DATA SEQUENCE GPLGSDDVEW VVGKDKPTYD EIFYTLSPVN GKITGANAKK EMVKSKLPNT DATA SEQUENCE VLGKIWKLAD VDKDGLLDDE EFALANHLIK VKLEGHELPA DLPPHLVPPS DATA SEQUENCE KRRHE 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 35 G HA2 0.000 nan 3.960 nan 0.000 0.244 35 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 35 G C 0.000 174.891 174.900 -0.015 0.000 0.946 35 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 36 P HA 0.166 4.573 4.420 -0.022 0.000 0.273 36 P C -0.864 176.424 177.300 -0.020 0.000 1.319 36 P CA -0.320 62.769 63.100 -0.018 0.000 0.885 36 P CB -0.048 31.642 31.700 -0.016 0.000 1.015 37 L N 2.874 124.082 121.223 -0.025 0.000 2.395 37 L HA 0.140 4.469 4.340 -0.019 0.000 0.269 37 L C 1.384 178.238 176.870 -0.027 0.000 1.133 37 L CA -0.109 54.715 54.840 -0.025 0.000 0.812 37 L CB 0.348 42.388 42.059 -0.032 0.000 1.125 37 L HN 0.105 8.318 8.230 -0.030 0.000 0.452 38 G N 1.318 110.105 108.800 -0.021 0.000 2.616 38 G HA2 0.070 4.019 3.960 -0.019 0.000 0.268 38 G HA3 0.070 4.022 3.960 -0.014 0.000 0.268 38 G C -1.140 173.746 174.900 -0.023 0.000 1.213 38 G CA -0.769 44.319 45.100 -0.019 0.000 0.926 38 G HN 0.031 8.311 8.290 -0.017 0.000 0.523 39 S N -0.919 114.769 115.700 -0.020 0.000 2.489 39 S HA -0.046 4.406 4.470 -0.030 0.000 0.277 39 S C -0.459 174.133 174.600 -0.014 0.000 1.230 39 S CA -0.317 57.870 58.200 -0.022 0.000 1.053 39 S CB 0.644 63.832 63.200 -0.020 0.000 0.955 39 S HN -0.162 8.138 8.310 -0.017 0.000 0.488 40 D N 4.711 125.103 120.400 -0.014 0.000 2.422 40 D HA 0.033 4.673 4.640 -0.000 0.000 0.227 40 D C -1.258 175.041 176.300 -0.001 0.000 1.190 40 D CA -0.061 53.936 54.000 -0.004 0.000 0.905 40 D CB 0.615 41.414 40.800 -0.002 0.000 1.034 40 D HN 0.319 8.677 8.370 -0.021 0.000 0.507 41 D N 5.826 126.230 120.400 0.006 0.000 2.467 41 D HA 0.107 4.753 4.640 0.010 0.000 0.220 41 D C -0.592 175.728 176.300 0.032 0.000 1.103 41 D CA -0.191 53.818 54.000 0.015 0.000 0.886 41 D CB 0.668 41.477 40.800 0.015 0.000 1.025 41 D HN -0.036 8.338 8.370 0.006 0.000 0.514 42 V N 3.663 123.605 119.914 0.045 0.000 2.785 42 V HA 0.120 4.279 4.120 0.064 0.000 0.300 42 V C -0.202 175.963 176.094 0.117 0.000 1.062 42 V CA -0.997 61.350 62.300 0.078 0.000 1.029 42 V CB 2.704 34.581 31.823 0.090 0.000 1.024 42 V HN -0.041 8.168 8.190 0.032 0.000 0.477 43 E N 6.334 126.606 120.200 0.119 0.000 1.791 43 E HA -0.108 4.307 4.350 0.109 0.000 0.263 43 E C -1.558 175.169 176.600 0.211 0.000 1.213 43 E CA -0.701 55.769 56.400 0.117 0.000 0.991 43 E CB -1.926 27.795 29.700 0.035 0.000 1.068 43 E HN 0.190 8.610 8.360 0.099 0.000 0.417 44 W N 7.671 128.978 121.300 0.013 0.000 2.497 44 W HA 0.140 4.992 4.660 0.016 -0.183 0.354 44 W C 0.802 177.296 176.519 -0.041 0.000 1.111 44 W CA -1.563 55.778 57.345 -0.007 0.000 1.510 44 W CB -0.374 29.072 29.460 -0.023 0.000 1.466 44 W HN 0.030 8.373 8.180 0.319 0.029 0.409 45 V N 4.399 124.181 119.914 -0.220 0.000 2.568 45 V HA -0.466 3.559 4.120 -0.158 0.000 0.253 45 V C 0.876 176.648 176.094 -0.537 0.000 1.072 45 V CA 3.131 65.255 62.300 -0.293 0.000 1.084 45 V CB -0.357 31.338 31.823 -0.213 0.000 0.676 45 V HN -0.168 7.958 8.190 -0.107 0.000 0.469 46 V N -0.300 118.977 119.914 -1.062 0.000 2.867 46 V HA -0.392 3.380 4.120 -0.800 -0.132 0.260 46 V C 1.490 177.125 176.094 -0.766 0.000 1.099 46 V CA 2.698 64.300 62.300 -1.164 0.000 1.122 46 V CB -0.957 29.710 31.823 -1.926 0.000 0.708 46 V HN -0.162 7.173 8.190 -1.357 0.041 0.490 47 G N -1.699 106.794 108.800 -0.513 0.000 2.470 47 G HA2 -0.237 3.720 3.960 -0.004 0.000 0.220 47 G HA3 -0.237 3.755 3.960 0.054 0.000 0.220 47 G C 0.559 175.394 174.900 -0.107 0.000 1.121 47 G CA 1.579 46.619 45.100 -0.100 0.000 0.766 47 G HN 0.059 7.862 8.290 -0.541 0.163 0.553 48 K N -1.137 119.168 120.400 -0.158 0.000 2.243 48 K HA 0.086 4.354 4.320 -0.086 0.000 0.201 48 K C 0.409 176.916 176.600 -0.155 0.000 1.051 48 K CA 0.978 57.193 56.287 -0.119 0.000 0.970 48 K CB -0.015 32.427 32.500 -0.098 0.000 0.755 48 K HN -0.262 7.696 8.250 -0.221 0.159 0.465 49 D N -1.743 118.537 120.400 -0.200 0.000 2.249 49 D HA -0.065 4.381 4.640 -0.324 0.000 0.205 49 D C 1.524 177.602 176.300 -0.370 0.000 0.962 49 D CA 2.586 56.423 54.000 -0.273 0.000 0.860 49 D CB -0.247 40.556 40.800 0.005 0.000 0.955 49 D HN -0.886 7.178 8.370 -0.240 0.162 0.505 50 K N 0.027 120.325 120.400 -0.171 0.000 2.034 50 K HA -0.224 4.130 4.320 0.058 0.000 0.214 50 K C -0.499 176.062 176.600 -0.064 0.000 1.051 50 K CA 4.255 60.513 56.287 -0.047 0.000 0.931 50 K CB -2.726 29.782 32.500 0.012 0.000 0.715 50 K HN -0.072 8.033 8.250 -0.173 0.041 0.446 51 P HA -0.178 4.221 4.420 -0.036 0.000 0.216 51 P C 1.831 179.078 177.300 -0.088 0.000 1.153 51 P CA 3.076 66.132 63.100 -0.074 0.000 0.858 51 P CB -0.579 31.070 31.700 -0.085 0.000 0.789 52 T N 0.448 114.874 114.554 -0.213 0.000 2.812 52 T HA -0.134 4.312 4.350 -0.106 -0.159 0.264 52 T C 1.771 176.436 174.700 -0.057 0.000 1.042 52 T CA 4.454 66.424 62.100 -0.217 0.000 1.140 52 T CB -0.095 68.525 68.868 -0.413 0.000 0.870 52 T HN -0.478 7.560 8.240 -0.306 0.019 0.445 53 Y N -0.558 119.787 120.300 0.075 0.000 2.516 53 Y HA -0.076 4.578 4.550 0.174 0.000 0.291 53 Y C 2.264 178.382 175.900 0.363 0.000 1.131 53 Y CA 0.459 58.650 58.100 0.153 0.000 1.281 53 Y CB -1.405 37.038 38.460 -0.028 0.000 1.013 53 Y HN -0.793 7.213 8.280 -0.457 0.000 0.554 54 D N 0.491 121.097 120.400 0.344 0.000 2.117 54 D HA -0.324 4.592 4.640 0.461 0.000 0.198 54 D C 2.141 178.666 176.300 0.375 0.000 0.982 54 D CA 4.123 58.334 54.000 0.351 0.000 0.828 54 D CB -0.005 40.882 40.800 0.144 0.000 0.967 54 D HN 0.308 8.656 8.370 0.184 0.132 0.464 55 E N -0.441 119.873 120.200 0.191 0.000 2.051 55 E HA -0.315 4.043 4.350 0.014 0.000 0.192 55 E C 2.811 179.579 176.600 0.279 0.000 0.991 55 E CA 2.721 59.202 56.400 0.136 0.000 0.799 55 E CB 0.039 29.776 29.700 0.061 0.000 0.748 55 E HN -0.593 7.845 8.360 0.131 0.000 0.449 56 I N -0.684 120.108 120.570 0.369 0.000 2.286 56 I HA -0.370 3.976 4.170 0.294 0.000 0.248 56 I C 2.431 178.804 176.117 0.427 0.000 1.115 56 I CA 3.489 65.045 61.300 0.426 0.000 1.392 56 I CB 0.024 38.356 38.000 0.553 0.000 1.065 56 I HN -0.441 7.987 8.210 0.365 0.000 0.418 57 F N 1.915 122.091 119.950 0.377 0.000 2.161 57 F HA -0.405 3.735 4.527 -0.645 0.000 0.300 57 F C 1.136 176.957 175.800 0.034 0.000 1.089 57 F CA 3.771 61.755 58.000 -0.027 0.000 1.282 57 F CB 0.055 39.160 39.000 0.174 0.000 1.010 57 F HN -0.007 8.603 8.300 0.828 0.187 0.485 58 Y N -5.191 115.117 120.300 0.014 0.000 2.457 58 Y HA -0.130 4.285 4.550 -0.226 0.000 0.292 58 Y C 1.819 177.660 175.900 -0.099 0.000 1.125 58 Y CA 2.674 60.724 58.100 -0.084 0.000 1.254 58 Y CB -0.318 38.170 38.460 0.048 0.000 1.012 58 Y HN -0.379 8.192 8.280 0.667 0.109 0.555 59 T N -1.331 113.286 114.554 0.106 0.000 3.088 59 T HA -0.178 4.205 4.350 0.055 0.000 0.259 59 T C 1.151 175.837 174.700 -0.024 0.000 1.122 59 T CA 1.796 63.928 62.100 0.054 0.000 1.095 59 T CB -0.100 68.823 68.868 0.092 0.000 0.930 59 T HN -0.663 7.529 8.240 0.172 0.151 0.508 60 L N -0.183 120.973 121.223 -0.112 0.000 2.592 60 L HA 0.111 4.402 4.340 -0.082 0.000 0.227 60 L C -0.405 176.332 176.870 -0.222 0.000 1.127 60 L CA -0.397 54.347 54.840 -0.160 0.000 0.884 60 L CB 0.004 41.926 42.059 -0.228 0.000 1.065 60 L HN -0.778 7.325 8.230 -0.144 0.041 0.457 61 S N -0.117 115.436 115.700 -0.246 0.000 3.688 61 S HA -0.193 4.136 4.470 -0.235 0.000 0.561 61 S C -2.618 171.751 174.600 -0.384 0.000 0.708 61 S CA -0.141 57.907 58.200 -0.255 0.000 1.405 61 S CB 0.660 63.767 63.200 -0.154 0.000 0.887 61 S HN -0.734 7.257 8.310 -0.211 0.193 0.801 62 P HA 0.101 4.077 4.420 -0.740 0.000 0.280 62 P C -1.022 176.069 177.300 -0.349 0.000 1.300 62 P CA -0.896 61.790 63.100 -0.691 0.000 0.785 62 P CB -0.040 31.006 31.700 -1.090 0.000 0.874 63 V N 3.254 123.033 119.914 -0.226 0.000 2.408 63 V HA 0.101 4.145 4.120 -0.127 0.000 0.267 63 V C -0.103 175.948 176.094 -0.071 0.000 1.047 63 V CA -0.504 61.722 62.300 -0.124 0.000 0.937 63 V CB -0.031 31.740 31.823 -0.086 0.000 0.999 63 V HN -0.377 7.673 8.190 -0.233 0.000 0.472 64 N N 8.088 126.753 118.700 -0.058 0.000 2.741 64 N HA -0.298 4.430 4.740 -0.021 0.000 0.251 64 N C -0.166 175.349 175.510 0.008 0.000 1.112 64 N CA 0.958 53.996 53.050 -0.020 0.000 0.750 64 N CB -1.419 37.064 38.487 -0.006 0.000 1.119 64 N HN 0.900 9.237 8.380 -0.072 0.000 0.561 65 G N -5.000 103.800 108.800 0.001 0.000 2.132 65 G HA2 -0.576 3.454 3.960 0.117 0.000 0.234 65 G HA3 -0.576 3.445 3.960 0.103 0.000 0.234 65 G C -2.358 172.715 174.900 0.290 0.000 0.989 65 G CA 0.180 45.350 45.100 0.116 0.000 0.676 65 G HN -0.152 8.044 8.290 -0.070 0.051 0.522 66 K N -1.310 119.209 120.400 0.198 0.000 2.565 66 K HA 0.325 4.992 4.320 0.579 0.000 0.251 66 K C -1.391 175.260 176.600 0.086 0.000 0.956 66 K CA -0.806 55.642 56.287 0.270 0.000 0.809 66 K CB 2.924 35.510 32.500 0.143 0.000 1.267 66 K HN -0.666 7.457 8.250 0.046 0.154 0.438 67 I N 2.368 122.990 120.570 0.088 0.000 2.713 67 I HA 0.406 4.484 4.170 -0.153 0.000 0.300 67 I C -0.833 175.318 176.117 0.058 0.000 1.009 67 I CA -0.822 60.431 61.300 -0.077 0.000 1.305 67 I CB 1.329 39.179 38.000 -0.251 0.000 1.430 67 I HN 0.430 8.874 8.210 0.390 0.000 0.546 68 T N -1.776 112.805 114.554 0.044 0.000 2.810 68 T HA 0.318 4.751 4.350 0.137 0.000 0.277 68 T C 1.688 176.512 174.700 0.207 0.000 0.973 68 T CA -2.123 60.043 62.100 0.109 0.000 0.949 68 T CB 1.832 70.728 68.868 0.047 0.000 1.075 68 T HN 0.342 8.930 8.240 -0.019 -0.359 0.537 69 G N -1.656 107.265 108.800 0.202 0.000 2.443 69 G HA2 -0.261 3.956 3.960 0.428 0.000 0.219 69 G HA3 -0.261 3.658 3.960 -0.069 0.000 0.219 69 G C 0.738 175.643 174.900 0.010 0.000 1.131 69 G CA 1.881 47.053 45.100 0.120 0.000 0.775 69 G HN 0.811 9.190 8.290 0.149 0.000 0.547 70 A N 1.287 124.115 122.820 0.014 0.000 1.898 70 A HA -0.220 4.080 4.320 -0.033 0.000 0.216 70 A C 1.896 179.494 177.584 0.024 0.000 1.181 70 A CA 2.686 54.719 52.037 -0.005 0.000 0.620 70 A CB -0.369 18.624 19.000 -0.012 0.000 0.819 70 A HN -0.412 7.723 8.150 0.027 0.031 0.442 71 N N -0.885 117.836 118.700 0.035 0.000 2.058 71 N HA -0.396 4.345 4.740 0.002 0.000 0.191 71 N C 2.182 177.743 175.510 0.085 0.000 1.037 71 N CA 3.236 56.297 53.050 0.019 0.000 0.848 71 N CB -0.090 38.367 38.487 -0.050 0.000 1.021 71 N HN -0.700 7.701 8.380 0.036 0.000 0.422 72 A N -0.936 121.993 122.820 0.183 0.000 2.066 72 A HA -0.221 4.294 4.320 0.325 0.000 0.218 72 A C 1.251 179.004 177.584 0.280 0.000 1.157 72 A CA 2.355 54.594 52.037 0.338 0.000 0.670 72 A CB -0.512 18.841 19.000 0.588 0.000 0.804 72 A HN -0.464 7.805 8.150 0.199 0.000 0.453 73 K N -0.597 119.893 120.400 0.150 0.000 2.026 73 K HA -0.329 4.025 4.320 0.056 0.000 0.208 73 K C 2.049 178.686 176.600 0.061 0.000 1.048 73 K CA 3.648 59.965 56.287 0.050 0.000 0.929 73 K CB -0.075 32.393 32.500 -0.053 0.000 0.713 73 K HN -0.102 8.100 8.250 0.123 0.121 0.439 74 K N -3.269 117.165 120.400 0.058 0.000 2.217 74 K HA -0.238 4.104 4.320 0.036 0.000 0.202 74 K C 2.562 179.209 176.600 0.078 0.000 1.051 74 K CA 2.794 59.112 56.287 0.051 0.000 0.952 74 K CB -0.491 32.030 32.500 0.034 0.000 0.736 74 K HN -0.369 7.913 8.250 0.054 0.000 0.453 75 E N 0.945 121.218 120.200 0.121 0.000 2.072 75 E HA -0.232 4.196 4.350 0.130 0.000 0.191 75 E C 2.277 178.958 176.600 0.135 0.000 0.985 75 E CA 2.350 58.843 56.400 0.156 0.000 0.801 75 E CB -0.550 29.307 29.700 0.262 0.000 0.750 75 E HN -0.587 7.749 8.360 0.134 0.104 0.452 76 M N -1.795 117.891 119.600 0.144 0.000 2.159 76 M HA -0.291 4.251 4.480 0.103 0.000 0.263 76 M C 2.114 178.456 176.300 0.070 0.000 1.063 76 M CA 3.092 58.459 55.300 0.112 0.000 1.110 76 M CB 0.089 32.770 32.600 0.135 0.000 1.374 76 M HN 0.118 8.402 8.290 0.172 0.110 0.411 77 V N -4.805 115.144 119.914 0.058 0.000 2.809 77 V HA -0.245 3.894 4.120 0.031 0.000 0.256 77 V C 1.094 177.210 176.094 0.037 0.000 1.080 77 V CA 2.549 64.871 62.300 0.037 0.000 1.102 77 V CB -0.533 31.305 31.823 0.025 0.000 0.705 77 V HN -0.432 7.796 8.190 0.065 0.000 0.475 78 K N -0.007 120.422 120.400 0.049 0.000 2.288 78 K HA -0.221 4.121 4.320 0.037 0.000 0.201 78 K C 1.748 178.374 176.600 0.043 0.000 1.048 78 K CA 2.485 58.800 56.287 0.047 0.000 0.956 78 K CB -0.437 32.098 32.500 0.059 0.000 0.746 78 K HN -0.562 7.596 8.250 0.061 0.128 0.461 79 S N -1.907 113.820 115.700 0.045 0.000 2.474 79 S HA -0.067 4.423 4.470 0.033 0.000 0.235 79 S C 0.177 174.790 174.600 0.022 0.000 0.997 79 S CA 1.430 59.649 58.200 0.033 0.000 0.949 79 S CB -0.217 63.000 63.200 0.029 0.000 0.766 79 S HN -0.457 7.735 8.310 0.054 0.150 0.517 80 K N -4.166 116.248 120.400 0.022 0.000 3.192 80 K HA -0.397 3.932 4.320 0.015 0.000 0.278 80 K C -1.178 175.429 176.600 0.011 0.000 1.164 80 K CA 0.953 57.249 56.287 0.015 0.000 0.816 80 K CB -2.349 30.158 32.500 0.012 0.000 1.256 80 K HN -0.598 7.492 8.250 0.028 0.177 0.497 81 L N -1.087 120.144 121.223 0.014 0.000 2.360 81 L HA 0.362 4.705 4.340 0.005 0.000 0.271 81 L C -1.423 175.454 176.870 0.011 0.000 1.057 81 L CA -3.155 51.692 54.840 0.011 0.000 0.803 81 L CB -0.056 42.010 42.059 0.013 0.000 1.207 81 L HN -0.592 7.623 8.230 0.019 0.026 0.445 82 P HA 0.046 4.469 4.420 0.005 0.000 0.266 82 P C -0.248 177.058 177.300 0.010 0.000 1.195 82 P CA -0.321 62.783 63.100 0.007 0.000 0.768 82 P CB 0.938 32.641 31.700 0.005 0.000 0.838 83 N N 2.688 121.392 118.700 0.006 0.000 2.205 83 N HA -0.383 4.360 4.740 0.006 0.000 0.186 83 N C 1.893 177.407 175.510 0.007 0.000 1.015 83 N CA 3.913 56.965 53.050 0.004 0.000 0.862 83 N CB -0.227 38.256 38.487 -0.006 0.000 0.986 83 N HN 0.398 8.780 8.380 0.003 0.000 0.429 84 T N 1.584 116.143 114.554 0.008 0.000 2.759 84 T HA -0.374 3.982 4.350 0.010 0.000 0.269 84 T C 1.583 176.298 174.700 0.024 0.000 1.042 84 T CA 3.647 65.755 62.100 0.013 0.000 1.140 84 T CB -0.413 68.461 68.868 0.010 0.000 0.864 84 T HN 0.017 8.245 8.240 0.006 0.015 0.455 85 V N 1.435 121.363 119.914 0.024 0.000 2.453 85 V HA -0.356 3.782 4.120 0.031 0.000 0.247 85 V C 1.655 177.780 176.094 0.051 0.000 1.048 85 V CA 3.593 65.912 62.300 0.031 0.000 1.049 85 V CB -0.753 31.083 31.823 0.021 0.000 0.672 85 V HN -0.218 7.847 8.190 0.018 0.136 0.457 86 L N -0.101 121.154 121.223 0.053 0.000 2.012 86 L HA -0.354 4.048 4.340 0.103 0.000 0.210 86 L C 2.479 179.421 176.870 0.120 0.000 1.073 86 L CA 3.673 58.564 54.840 0.085 0.000 0.748 86 L CB -1.459 40.635 42.059 0.059 0.000 0.891 86 L HN -0.331 7.843 8.230 0.037 0.078 0.431 87 G N -2.678 106.164 108.800 0.071 0.000 2.422 87 G HA2 -0.394 3.605 3.960 0.065 0.000 0.218 87 G HA3 -0.394 3.588 3.960 0.036 0.000 0.218 87 G C 1.151 176.127 174.900 0.126 0.000 1.146 87 G CA 2.152 47.297 45.100 0.075 0.000 0.769 87 G HN -0.055 8.260 8.290 0.041 0.000 0.547 88 K N 2.110 122.566 120.400 0.094 0.000 2.025 88 K HA -0.230 4.141 4.320 0.085 0.000 0.207 88 K C 2.525 179.187 176.600 0.104 0.000 1.049 88 K CA 3.120 59.458 56.287 0.086 0.000 0.933 88 K CB -0.085 32.448 32.500 0.055 0.000 0.714 88 K HN -0.662 7.535 8.250 0.072 0.096 0.438 89 I N -0.350 120.284 120.570 0.107 0.000 2.163 89 I HA -0.398 3.804 4.170 0.053 0.000 0.243 89 I C 1.524 177.719 176.117 0.131 0.000 1.085 89 I CA 2.996 64.351 61.300 0.092 0.000 1.347 89 I CB -1.169 36.878 38.000 0.079 0.000 1.044 89 I HN 0.301 8.571 8.210 0.099 0.000 0.408 90 W N 0.250 121.560 121.300 0.017 0.000 2.355 90 W HA -0.472 4.211 4.660 0.038 0.000 0.309 90 W C 1.135 177.671 176.519 0.029 0.000 1.206 90 W CA 4.558 61.922 57.345 0.030 0.000 1.284 90 W CB -0.106 29.375 29.460 0.034 0.000 1.145 90 W HN 0.399 8.784 8.180 0.342 0.000 0.502 91 K N -1.162 119.430 120.400 0.319 0.000 2.283 91 K HA -0.342 4.151 4.320 0.290 0.000 0.202 91 K C 2.122 178.776 176.600 0.091 0.000 1.048 91 K CA 3.283 59.700 56.287 0.215 0.000 0.948 91 K CB -0.337 32.262 32.500 0.165 0.000 0.742 91 K HN -0.298 8.140 8.250 0.313 0.000 0.458 92 L N -2.855 118.403 121.223 0.059 0.000 2.145 92 L HA -0.113 4.240 4.340 0.021 0.000 0.201 92 L C 1.556 178.414 176.870 -0.021 0.000 1.075 92 L CA 1.534 56.386 54.840 0.020 0.000 0.773 92 L CB -0.585 41.489 42.059 0.024 0.000 0.936 92 L HN -0.484 7.771 8.230 0.083 0.025 0.451 93 A N -2.436 120.347 122.820 -0.060 0.000 1.930 93 A HA -0.249 4.038 4.320 -0.054 0.000 0.217 93 A C 0.201 177.678 177.584 -0.178 0.000 1.175 93 A CA 1.805 53.773 52.037 -0.113 0.000 0.627 93 A CB 0.529 19.432 19.000 -0.162 0.000 0.815 93 A HN 0.018 8.037 8.150 -0.040 0.107 0.443 94 D N -0.781 119.449 120.400 -0.282 0.000 2.455 94 D HA -0.032 4.572 4.640 -0.285 -0.135 0.234 94 D C 0.441 176.677 176.300 -0.107 0.000 1.224 94 D CA -0.498 53.336 54.000 -0.277 0.000 0.999 94 D CB -0.852 39.709 40.800 -0.397 0.000 1.072 94 D HN -0.029 8.056 8.370 -0.299 0.106 0.514 95 V N 5.940 125.805 119.914 -0.082 0.000 2.719 95 V HA -0.284 3.814 4.120 -0.036 0.000 0.252 95 V C 0.994 177.064 176.094 -0.040 0.000 1.065 95 V CA 2.696 64.967 62.300 -0.049 0.000 1.086 95 V CB 0.020 31.813 31.823 -0.051 0.000 0.700 95 V HN -0.118 8.054 8.190 -0.094 -0.038 0.467 96 D N -0.224 120.151 120.400 -0.042 0.000 2.269 96 D HA -0.155 4.468 4.640 -0.029 0.000 0.208 96 D C 0.284 176.584 176.300 0.000 0.000 0.963 96 D CA 2.006 55.992 54.000 -0.023 0.000 0.864 96 D CB -0.034 40.755 40.800 -0.018 0.000 0.936 96 D HN -0.148 8.492 8.370 -0.058 -0.305 0.505 97 K N -4.963 115.445 120.400 0.013 0.000 3.071 97 K HA -0.285 4.197 4.320 0.081 -0.114 0.265 97 K C -0.880 175.761 176.600 0.067 0.000 1.060 97 K CA 1.062 57.380 56.287 0.052 0.000 0.767 97 K CB -3.086 29.437 32.500 0.040 0.000 1.241 97 K HN 0.177 8.303 8.250 -0.006 0.120 0.486 98 D N -2.246 118.195 120.400 0.068 0.000 2.366 98 D HA -0.006 4.670 4.640 0.060 0.000 0.205 98 D C 1.173 177.546 176.300 0.121 0.000 1.022 98 D CA 0.148 54.191 54.000 0.072 0.000 0.868 98 D CB 0.938 41.765 40.800 0.046 0.000 0.953 98 D HN -0.460 8.065 8.370 0.053 -0.123 0.514 99 G N 0.398 109.318 108.800 0.201 0.000 2.195 99 G HA2 -0.451 3.798 3.960 0.482 0.000 0.246 99 G HA3 -0.451 3.642 3.960 0.221 0.000 0.246 99 G C -1.769 173.365 174.900 0.389 0.000 0.984 99 G CA 0.651 45.944 45.100 0.322 0.000 0.633 99 G HN -0.221 8.451 8.290 0.188 -0.269 0.525 100 L N -2.268 119.093 121.223 0.229 0.000 2.303 100 L HA 0.244 4.758 4.340 0.289 0.000 0.266 100 L C -1.012 175.896 176.870 0.063 0.000 1.011 100 L CA -2.081 52.873 54.840 0.190 0.000 0.818 100 L CB 2.830 44.963 42.059 0.124 0.000 1.326 100 L HN -0.843 7.732 8.230 0.153 -0.253 0.435 101 L N 0.499 121.762 121.223 0.068 0.000 2.342 101 L HA 0.486 4.991 4.340 -0.073 -0.210 0.276 101 L C -1.013 175.944 176.870 0.145 0.000 0.997 101 L CA -1.490 53.358 54.840 0.013 0.000 0.838 101 L CB 1.966 44.014 42.059 -0.019 0.000 1.224 101 L HN 0.395 8.713 8.230 0.148 0.000 0.416 102 D N 2.137 122.562 120.400 0.041 0.000 2.447 102 D HA 0.113 4.800 4.640 0.077 0.000 0.265 102 D C 0.891 176.962 176.300 -0.381 0.000 1.250 102 D CA -1.021 52.933 54.000 -0.076 0.000 1.046 102 D CB 1.530 42.296 40.800 -0.058 0.000 1.095 102 D HN -0.406 8.163 8.370 -0.001 -0.200 0.555 103 D N -2.286 117.657 120.400 -0.762 0.000 2.218 103 D HA -0.362 3.623 4.640 -1.092 0.000 0.204 103 D C 1.552 177.781 176.300 -0.119 0.000 0.976 103 D CA 3.524 57.085 54.000 -0.731 0.000 0.853 103 D CB -0.438 40.018 40.800 -0.573 0.000 0.939 103 D HN 0.490 8.492 8.370 -0.613 0.000 0.481 104 E N -0.925 119.265 120.200 -0.016 0.000 2.140 104 E HA -0.194 4.339 4.350 0.304 0.000 0.191 104 E C 1.862 178.568 176.600 0.177 0.000 0.973 104 E CA 2.356 58.878 56.400 0.204 0.000 0.829 104 E CB -0.248 29.575 29.700 0.204 0.000 0.781 104 E HN -0.012 8.586 8.360 -0.084 -0.288 0.466 105 E N 1.474 121.707 120.200 0.055 0.000 2.051 105 E HA -0.301 4.059 4.350 0.016 0.000 0.192 105 E C 2.235 178.831 176.600 -0.007 0.000 0.991 105 E CA 2.580 58.980 56.400 0.001 0.000 0.799 105 E CB -0.021 29.635 29.700 -0.074 0.000 0.748 105 E HN -0.861 7.716 8.360 0.006 -0.213 0.449 106 F N 0.292 120.171 119.950 -0.119 0.000 2.171 106 F HA -0.393 4.060 4.527 -0.123 0.000 0.300 106 F C 0.974 176.704 175.800 -0.117 0.000 1.090 106 F CA 3.093 61.042 58.000 -0.086 0.000 1.293 106 F CB -0.030 39.000 39.000 0.049 0.000 1.013 106 F HN 0.485 8.765 8.300 0.141 0.105 0.486 107 A N -0.164 122.577 122.820 -0.130 0.000 1.969 107 A HA -0.285 3.705 4.320 -0.550 0.000 0.218 107 A C 2.022 179.406 177.584 -0.332 0.000 1.169 107 A CA 2.818 54.719 52.037 -0.228 0.000 0.635 107 A CB -0.839 18.242 19.000 0.134 0.000 0.810 107 A HN -0.346 7.847 8.150 0.073 0.000 0.445 108 L N -1.315 119.811 121.223 -0.160 0.000 2.056 108 L HA -0.410 3.859 4.340 -0.118 0.000 0.207 108 L C 2.002 178.774 176.870 -0.163 0.000 1.078 108 L CA 2.926 57.700 54.840 -0.110 0.000 0.749 108 L CB -0.151 41.922 42.059 0.023 0.000 0.901 108 L HN -0.311 7.789 8.230 -0.055 0.096 0.433 109 A N -0.332 122.346 122.820 -0.236 0.000 1.873 109 A HA -0.420 3.811 4.320 -0.147 0.000 0.218 109 A C 1.878 179.259 177.584 -0.338 0.000 1.193 109 A CA 3.336 55.229 52.037 -0.239 0.000 0.629 109 A CB -0.825 18.046 19.000 -0.216 0.000 0.826 109 A HN 0.475 8.432 8.150 -0.218 0.063 0.447 110 N N -2.255 116.052 118.700 -0.656 0.000 2.188 110 N HA -0.392 4.036 4.740 -0.521 0.000 0.184 110 N C 1.806 176.968 175.510 -0.580 0.000 1.018 110 N CA 3.459 56.029 53.050 -0.801 0.000 0.858 110 N CB 0.062 37.608 38.487 -1.568 0.000 0.989 110 N HN 0.032 7.918 8.380 -0.824 0.000 0.426 111 H N 2.301 121.010 119.070 -0.602 0.000 2.319 111 H HA -0.243 4.250 4.556 -0.105 0.000 0.299 111 H C 2.300 177.541 175.328 -0.145 0.000 1.092 111 H CA 3.837 59.742 56.048 -0.238 0.000 1.302 111 H CB 0.166 29.823 29.762 -0.175 0.000 1.373 111 H HN 0.072 7.844 8.280 -0.551 0.177 0.497 112 L N -1.630 119.523 121.223 -0.115 0.000 2.056 112 L HA -0.396 3.884 4.340 -0.099 0.000 0.207 112 L C 2.191 178.994 176.870 -0.112 0.000 1.078 112 L CA 3.301 58.084 54.840 -0.095 0.000 0.749 112 L CB -0.247 41.793 42.059 -0.032 0.000 0.901 112 L HN 0.147 8.330 8.230 -0.079 0.000 0.433 113 I N -1.143 119.354 120.570 -0.122 0.000 2.208 113 I HA -0.654 3.484 4.170 -0.054 0.000 0.245 113 I C 1.839 177.901 176.117 -0.091 0.000 1.097 113 I CA 4.329 65.575 61.300 -0.090 0.000 1.363 113 I CB -0.510 37.432 38.000 -0.095 0.000 1.051 113 I HN 0.001 8.120 8.210 -0.151 0.000 0.413 114 K N 0.269 120.592 120.400 -0.130 0.000 2.057 114 K HA -0.373 3.912 4.320 -0.057 0.000 0.207 114 K C 2.251 178.789 176.600 -0.103 0.000 1.049 114 K CA 3.631 59.857 56.287 -0.101 0.000 0.931 114 K CB -0.153 32.290 32.500 -0.094 0.000 0.714 114 K HN -0.054 8.091 8.250 -0.176 0.000 0.440 115 V N -0.612 119.204 119.914 -0.163 0.000 2.332 115 V HA -0.525 3.564 4.120 -0.050 0.000 0.248 115 V C 1.888 177.984 176.094 0.003 0.000 1.055 115 V CA 4.216 66.467 62.300 -0.082 0.000 1.038 115 V CB -0.907 30.851 31.823 -0.108 0.000 0.651 115 V HN -0.019 7.948 8.190 -0.246 0.076 0.450 116 K N -0.488 119.897 120.400 -0.025 0.000 2.057 116 K HA -0.068 4.597 4.320 -0.002 -0.346 0.207 116 K C 3.599 180.179 176.600 -0.034 0.000 1.049 116 K CA 2.044 58.320 56.287 -0.017 0.000 0.931 116 K CB -0.399 32.090 32.500 -0.018 0.000 0.714 116 K HN -0.406 7.738 8.250 -0.051 0.075 0.440 117 L N -0.753 120.448 121.223 -0.035 0.000 2.191 117 L HA -0.250 4.068 4.340 -0.035 0.000 0.212 117 L C 1.697 178.539 176.870 -0.047 0.000 1.103 117 L CA 2.382 57.201 54.840 -0.035 0.000 0.769 117 L CB -0.270 41.774 42.059 -0.025 0.000 0.908 117 L HN 0.083 8.210 8.230 -0.039 0.080 0.438 118 E N -3.614 116.566 120.200 -0.034 0.000 2.516 118 E HA -0.096 4.237 4.350 -0.029 0.000 0.199 118 E C 0.677 177.135 176.600 -0.237 0.000 1.069 118 E CA 0.284 56.666 56.400 -0.031 0.000 0.876 118 E CB 0.006 29.787 29.700 0.136 0.000 0.843 118 E HN -0.108 8.120 8.360 -0.017 0.122 0.530 119 G N -2.392 106.261 108.800 -0.246 0.000 2.176 119 G HA2 -0.361 3.478 3.960 -0.200 0.000 0.232 119 G HA3 -0.361 3.339 3.960 -0.433 0.000 0.232 119 G C -0.433 174.210 174.900 -0.429 0.000 0.986 119 G CA 0.128 45.017 45.100 -0.351 0.000 0.643 119 G HN -0.223 7.778 8.290 -0.131 0.210 0.522 120 H N 0.090 119.146 119.070 -0.023 0.000 2.810 120 H HA 0.445 4.994 4.556 -0.012 0.000 0.316 120 H C -1.505 173.812 175.328 -0.020 0.000 1.426 120 H CA -1.540 54.497 56.048 -0.019 0.000 1.413 120 H CB 2.286 32.035 29.762 -0.021 0.000 1.874 120 H HN -0.083 8.070 8.280 -0.130 0.050 0.737 121 E N -0.364 119.916 120.200 0.134 0.000 2.393 121 E HA 0.115 4.493 4.350 0.047 0.000 0.273 121 E C -1.059 175.572 176.600 0.052 0.000 0.918 121 E CA -1.545 54.894 56.400 0.064 0.000 0.773 121 E CB 2.303 32.029 29.700 0.043 0.000 1.275 121 E HN 0.090 8.553 8.360 0.171 0.000 0.451 122 L N -1.620 119.623 121.223 0.034 0.000 2.371 122 L HA 0.331 4.691 4.340 0.033 0.000 0.272 122 L C -0.465 176.423 176.870 0.029 0.000 1.124 122 L CA -1.633 53.226 54.840 0.030 0.000 0.816 122 L CB -0.893 41.181 42.059 0.026 0.000 1.129 122 L HN -0.133 8.114 8.230 0.028 0.000 0.448 123 P HA -0.073 4.363 4.420 0.026 0.000 0.247 123 P C -0.961 176.351 177.300 0.019 0.000 1.225 123 P CA -0.143 62.971 63.100 0.024 0.000 0.768 123 P CB 0.161 31.876 31.700 0.025 0.000 1.020 124 A N -5.104 117.727 122.820 0.019 0.000 2.861 124 A HA -0.366 3.967 4.320 0.021 0.000 0.261 124 A C -1.857 175.733 177.584 0.011 0.000 1.351 124 A CA 1.142 53.189 52.037 0.018 0.000 0.904 124 A CB -0.756 18.255 19.000 0.019 0.000 1.076 124 A HN -0.123 7.916 8.150 0.022 0.124 0.729 125 D N -1.935 118.468 120.400 0.005 0.000 2.502 125 D HA 0.182 4.819 4.640 -0.005 0.000 0.249 125 D C -1.278 175.006 176.300 -0.025 0.000 1.092 125 D CA -0.372 53.623 54.000 -0.008 0.000 0.839 125 D CB 1.566 42.362 40.800 -0.007 0.000 1.264 125 D HN -0.160 8.156 8.370 0.007 0.058 0.511 126 L N 4.473 125.679 121.223 -0.029 0.000 2.302 126 L HA 0.366 4.674 4.340 -0.054 0.000 0.285 126 L C -1.452 175.372 176.870 -0.076 0.000 1.090 126 L CA -2.372 52.440 54.840 -0.046 0.000 0.866 126 L CB -0.483 41.562 42.059 -0.023 0.000 1.244 126 L HN 0.221 8.440 8.230 -0.018 0.000 0.435 127 P HA 0.404 4.772 4.420 -0.088 0.000 0.279 127 P C -1.419 175.789 177.300 -0.152 0.000 1.276 127 P CA -2.193 60.803 63.100 -0.174 0.000 0.801 127 P CB -0.319 31.186 31.700 -0.325 0.000 1.127 128 P HA -0.185 4.227 4.420 -0.014 0.000 0.217 128 P C -0.712 176.627 177.300 0.065 0.000 1.148 128 P CA 2.064 65.167 63.100 0.006 0.000 0.828 128 P CB 0.073 31.806 31.700 0.054 0.000 0.783 129 H N -8.544 110.581 119.070 0.091 0.000 2.524 129 H HA 0.017 4.677 4.556 0.175 0.000 0.280 129 H C -0.238 175.230 175.328 0.233 0.000 1.018 129 H CA 0.372 56.508 56.048 0.146 0.000 1.165 129 H CB -0.536 29.277 29.762 0.085 0.000 1.411 129 H HN -0.127 8.050 8.280 -0.115 0.034 0.569 130 L N -0.722 120.545 121.223 0.072 0.000 2.953 130 L HA 0.170 4.687 4.340 0.295 0.000 0.258 130 L C -0.503 176.554 176.870 0.312 0.000 1.100 130 L CA 0.485 55.440 54.840 0.191 0.000 0.971 130 L CB 2.398 44.439 42.059 -0.031 0.000 1.474 130 L HN -0.069 7.933 8.230 -0.049 0.198 0.540 131 V N 1.334 121.296 119.914 0.080 0.000 2.479 131 V HA 0.008 4.130 4.120 0.004 0.000 0.281 131 V C -1.966 173.964 176.094 -0.274 0.000 1.031 131 V CA -2.010 60.268 62.300 -0.037 0.000 1.038 131 V CB -0.939 30.843 31.823 -0.068 0.000 0.981 131 V HN -0.229 7.969 8.190 0.014 0.000 0.478 132 P HA 0.266 3.525 4.420 -1.935 0.000 0.269 132 P C -1.075 175.881 177.300 -0.573 0.000 1.209 132 P CA -1.486 61.018 63.100 -0.993 0.000 0.776 132 P CB -0.063 31.175 31.700 -0.770 0.000 0.876 133 P HA -0.190 4.097 4.420 -0.222 0.000 0.221 133 P C 1.252 178.428 177.300 -0.207 0.000 1.145 133 P CA 2.405 65.329 63.100 -0.293 0.000 0.795 133 P CB -0.047 31.504 31.700 -0.248 0.000 0.775 134 S N -3.010 112.545 115.700 -0.241 0.000 2.447 134 S HA -0.201 4.201 4.470 -0.114 0.000 0.233 134 S C 0.553 175.078 174.600 -0.126 0.000 1.006 134 S CA 1.855 59.962 58.200 -0.155 0.000 0.957 134 S CB -0.743 62.364 63.200 -0.154 0.000 0.773 134 S HN 0.238 8.301 8.310 -0.345 0.040 0.507 135 K N -0.482 119.827 120.400 -0.150 0.000 2.646 135 K HA 0.123 4.385 4.320 -0.097 0.000 0.206 135 K C -1.023 175.514 176.600 -0.106 0.000 1.069 135 K CA -1.440 54.778 56.287 -0.115 0.000 1.067 135 K CB -0.316 32.119 32.500 -0.108 0.000 0.807 135 K HN -0.181 7.774 8.250 -0.204 0.173 0.482 136 R N 1.078 121.518 120.500 -0.100 0.000 2.196 136 R HA 0.080 4.377 4.340 -0.073 0.000 0.340 136 R C -0.367 175.899 176.300 -0.055 0.000 1.043 136 R CA -1.679 54.380 56.100 -0.069 0.000 0.883 136 R CB -0.273 29.992 30.300 -0.057 0.000 1.078 136 R HN -0.663 7.384 8.270 -0.104 0.160 0.462 137 R N 4.774 125.227 120.500 -0.078 0.000 2.296 137 R HA -0.045 4.157 4.340 -0.231 0.000 0.323 137 R C -0.459 175.795 176.300 -0.077 0.000 1.067 137 R CA 0.042 56.061 56.100 -0.134 0.000 0.946 137 R CB 0.141 30.377 30.300 -0.107 0.000 0.991 137 R HN 0.527 8.757 8.270 -0.067 0.000 0.448 138 H N 1.621 120.673 119.070 -0.029 0.000 2.488 138 H HA 0.218 4.760 4.556 -0.022 0.000 0.322 138 H C -0.609 174.708 175.328 -0.018 0.000 1.078 138 H CA -0.413 55.620 56.048 -0.023 0.000 1.260 138 H CB 0.468 30.215 29.762 -0.024 0.000 1.425 138 H HN 0.258 8.153 8.280 -0.642 0.000 0.471 139 E N 0.000 120.250 120.200 0.083 0.000 2.725 139 E HA 0.000 4.372 4.350 0.036 0.000 0.291 139 E CA 0.000 56.426 56.400 0.044 0.000 0.976 139 E CB 0.000 29.751 29.700 0.086 0.000 0.812 139 E HN 0.000 8.411 8.360 0.086 0.000 0.440