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 3pd7_1_B DATA FIRST_RESID 903 DATA SEQUENCE KPLHKVVVCV SKKLSKKQSE LNGIAASLGA DYRRSFDETV THFIYQGRPN DATA SEQUENCE DTNREYKSVK ERGVHIVSEH WLLDCAQECK HLPESLYPHT YNGS 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 903 K HA 0.000 4.294 4.320 -0.044 0.000 0.191 903 K C 0.000 176.610 176.600 0.017 0.000 0.988 903 K CA 0.000 56.264 56.287 -0.039 0.000 0.838 903 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 904 P HA -0.051 4.436 4.420 0.113 0.000 0.221 904 P C -0.913 176.435 177.300 0.080 0.000 1.150 904 P CA 2.034 65.175 63.100 0.068 0.000 0.800 904 P CB 0.501 32.202 31.700 0.001 0.000 0.787 905 L N -4.754 116.456 121.223 -0.022 0.000 2.984 905 L HA 0.329 4.524 4.340 -0.243 0.000 0.246 905 L C 0.418 177.288 176.870 0.000 0.000 1.268 905 L CA -1.028 53.734 54.840 -0.131 0.000 1.054 905 L CB -1.268 40.644 42.059 -0.245 0.000 1.393 905 L HN -0.173 8.019 8.230 -0.027 0.022 0.532 906 H N -0.109 118.943 119.070 -0.030 0.000 2.489 906 H HA -0.105 4.651 4.556 -0.004 -0.203 0.293 906 H C 0.437 175.781 175.328 0.027 0.000 1.066 906 H CA 1.635 57.685 56.048 0.003 0.000 1.305 906 H CB -0.398 29.373 29.762 0.015 0.000 1.386 906 H HN -0.493 8.008 8.280 0.479 0.067 0.551 907 K N -1.589 118.553 120.400 -0.429 0.000 2.437 907 K HA 0.139 4.346 4.320 -0.189 0.000 0.205 907 K C -0.655 175.917 176.600 -0.047 0.000 1.026 907 K CA -0.309 55.827 56.287 -0.253 0.000 1.153 907 K CB 0.283 32.599 32.500 -0.306 0.000 0.863 907 K HN -0.182 7.756 8.250 -0.478 0.025 0.502 908 V N 0.805 120.698 119.914 -0.034 0.000 2.539 908 V HA 0.015 4.204 4.120 0.116 0.000 0.292 908 V C -1.482 174.654 176.094 0.070 0.000 1.045 908 V CA -1.150 61.164 62.300 0.023 0.000 0.945 908 V CB 2.507 34.255 31.823 -0.125 0.000 0.993 908 V HN -0.435 7.654 8.190 -0.061 0.064 0.464 909 V N 6.480 126.480 119.914 0.142 0.000 2.380 909 V HA 0.323 4.704 4.120 0.122 -0.188 0.286 909 V C -0.786 175.432 176.094 0.208 0.000 1.015 909 V CA -1.220 61.163 62.300 0.138 0.000 0.834 909 V CB 1.282 33.158 31.823 0.089 0.000 1.009 909 V HN 0.319 8.635 8.190 0.210 0.000 0.428 910 V N 7.238 127.284 119.914 0.221 0.000 2.834 910 V HA 0.552 5.056 4.120 0.298 -0.204 0.301 910 V C -1.243 175.008 176.094 0.263 0.000 1.066 910 V CA -1.014 61.439 62.300 0.255 0.000 1.052 910 V CB 2.545 34.491 31.823 0.205 0.000 1.021 910 V HN 0.518 8.836 8.190 0.214 0.000 0.480 911 C N 4.530 124.007 119.300 0.295 0.000 2.446 911 C HA 0.453 5.220 4.460 0.256 -0.154 0.329 911 C C -1.601 173.508 174.990 0.197 0.000 1.166 911 C CA -2.076 57.125 59.018 0.305 0.000 1.341 911 C CB 1.669 29.684 27.740 0.458 0.000 1.970 911 C HN 0.295 8.720 8.230 0.325 0.000 0.452 912 V N 9.648 129.619 119.914 0.096 0.000 2.508 912 V HA -0.117 3.943 4.120 -0.100 0.000 0.281 912 V C -0.322 175.744 176.094 -0.047 0.000 1.041 912 V CA 0.761 63.043 62.300 -0.030 0.000 1.016 912 V CB 0.544 32.354 31.823 -0.021 0.000 0.984 912 V HN 0.625 8.883 8.190 0.113 0.000 0.478 913 S N 6.795 122.323 115.700 -0.286 0.000 2.569 913 S HA -0.134 4.418 4.470 0.009 -0.077 0.274 913 S C 0.917 175.558 174.600 0.067 0.000 1.353 913 S CA 0.309 58.414 58.200 -0.158 0.000 1.023 913 S CB 0.859 63.928 63.200 -0.219 0.000 0.876 913 S HN -0.040 8.015 8.310 -0.425 0.000 0.540 914 K N 2.837 123.335 120.400 0.163 0.000 2.209 914 K HA -0.380 4.003 4.320 0.105 0.000 0.204 914 K C 2.339 179.002 176.600 0.104 0.000 1.048 914 K CA 3.525 59.888 56.287 0.126 0.000 0.940 914 K CB -0.284 32.298 32.500 0.136 0.000 0.729 914 K HN 0.304 9.391 8.250 0.233 -0.697 0.451 915 K N -0.257 120.229 120.400 0.144 0.000 2.103 915 K HA -0.252 4.130 4.320 0.103 0.000 0.207 915 K C 1.627 178.247 176.600 0.033 0.000 1.048 915 K CA 2.168 58.522 56.287 0.112 0.000 0.930 915 K CB -0.204 32.417 32.500 0.201 0.000 0.716 915 K HN -0.548 8.069 8.250 0.203 -0.245 0.444 916 L N -2.134 119.095 121.223 0.011 0.000 2.791 916 L HA 0.183 4.505 4.340 -0.030 0.000 0.239 916 L C 0.352 177.215 176.870 -0.012 0.000 1.203 916 L CA -1.062 53.763 54.840 -0.024 0.000 1.002 916 L CB -0.740 41.284 42.059 -0.059 0.000 1.295 916 L HN -0.677 7.446 8.230 0.020 0.119 0.504 917 S N 1.716 117.423 115.700 0.011 0.000 2.387 917 S HA -0.377 4.104 4.470 0.019 0.000 0.230 917 S C 1.860 176.461 174.600 0.003 0.000 1.035 917 S CA 3.571 61.781 58.200 0.016 0.000 1.014 917 S CB -0.221 62.997 63.200 0.031 0.000 0.836 917 S HN -0.336 7.916 8.310 0.024 0.072 0.466 918 K N -0.649 119.749 120.400 -0.003 0.000 2.211 918 K HA -0.216 4.103 4.320 -0.003 0.000 0.204 918 K C 1.198 177.787 176.600 -0.018 0.000 1.047 918 K CA 1.774 58.057 56.287 -0.008 0.000 0.935 918 K CB -0.389 32.106 32.500 -0.008 0.000 0.728 918 K HN 0.393 8.625 8.250 -0.002 0.017 0.452 919 K N -3.290 117.093 120.400 -0.028 0.000 2.478 919 K HA 0.315 4.611 4.320 -0.039 0.000 0.205 919 K C -0.331 176.237 176.600 -0.054 0.000 1.033 919 K CA -1.693 54.569 56.287 -0.043 0.000 1.091 919 K CB -0.497 31.972 32.500 -0.052 0.000 0.844 919 K HN -0.547 7.648 8.250 -0.028 0.038 0.507 920 Q N 1.780 121.554 119.800 -0.043 0.000 2.077 920 Q HA -0.450 3.854 4.340 -0.060 0.000 0.206 920 Q C 1.160 177.101 176.000 -0.099 0.000 0.989 920 Q CA 4.796 60.566 55.803 -0.055 0.000 0.853 920 Q CB -0.186 28.540 28.738 -0.020 0.000 0.907 920 Q HN -0.604 7.649 8.270 -0.029 0.000 0.418 921 S N -1.482 114.170 115.700 -0.079 0.000 2.402 921 S HA -0.347 4.038 4.470 -0.142 0.000 0.229 921 S C 2.016 176.542 174.600 -0.124 0.000 1.021 921 S CA 3.210 61.348 58.200 -0.104 0.000 0.974 921 S CB -0.677 62.492 63.200 -0.053 0.000 0.800 921 S HN 0.277 8.555 8.310 -0.054 0.000 0.484 922 E N 3.156 123.299 120.200 -0.096 0.000 2.051 922 E HA -0.249 4.049 4.350 -0.086 0.000 0.192 922 E C 2.048 178.574 176.600 -0.123 0.000 0.991 922 E CA 2.835 59.179 56.400 -0.094 0.000 0.799 922 E CB -0.217 29.440 29.700 -0.073 0.000 0.748 922 E HN -0.792 7.520 8.360 -0.079 0.000 0.449 923 L N -1.665 119.482 121.223 -0.127 0.000 2.056 923 L HA -0.413 3.855 4.340 -0.121 0.000 0.207 923 L C 2.227 178.984 176.870 -0.190 0.000 1.078 923 L CA 3.329 58.089 54.840 -0.132 0.000 0.749 923 L CB -0.301 41.698 42.059 -0.100 0.000 0.901 923 L HN -0.226 7.936 8.230 -0.115 0.000 0.433 924 N N -0.832 117.686 118.700 -0.303 0.000 2.104 924 N HA -0.352 4.050 4.740 -0.564 0.000 0.190 924 N C 2.401 177.617 175.510 -0.490 0.000 1.024 924 N CA 3.195 55.867 53.050 -0.630 0.000 0.853 924 N CB -0.605 37.208 38.487 -1.123 0.000 1.008 924 N HN 0.102 8.315 8.380 -0.279 0.000 0.424 925 G N -0.221 108.397 108.800 -0.302 0.000 2.408 925 G HA2 -0.226 3.658 3.960 -0.126 0.000 0.217 925 G HA3 -0.226 3.662 3.960 -0.121 0.000 0.217 925 G C 1.221 176.054 174.900 -0.112 0.000 1.150 925 G CA 1.806 46.812 45.100 -0.156 0.000 0.776 925 G HN -0.204 7.924 8.290 -0.270 0.000 0.542 926 I N 2.680 123.173 120.570 -0.127 0.000 2.179 926 I HA -0.517 3.590 4.170 -0.106 0.000 0.242 926 I C 1.949 177.992 176.117 -0.124 0.000 1.088 926 I CA 3.515 64.743 61.300 -0.121 0.000 1.357 926 I CB -0.066 37.854 38.000 -0.134 0.000 1.051 926 I HN -0.371 7.755 8.210 -0.140 0.000 0.409 927 A N -0.973 121.774 122.820 -0.122 0.000 1.883 927 A HA -0.445 3.799 4.320 -0.127 0.000 0.217 927 A C 1.751 179.320 177.584 -0.025 0.000 1.186 927 A CA 3.229 55.217 52.037 -0.083 0.000 0.624 927 A CB -0.894 18.091 19.000 -0.025 0.000 0.822 927 A HN -0.318 7.751 8.150 -0.135 0.000 0.444 928 A N -1.765 121.069 122.820 0.023 0.000 1.933 928 A HA -0.074 4.525 4.320 0.126 -0.204 0.218 928 A C 2.528 180.127 177.584 0.025 0.000 1.175 928 A CA 2.330 54.423 52.037 0.093 0.000 0.628 928 A CB -0.416 18.696 19.000 0.187 0.000 0.814 928 A HN 0.045 8.185 8.150 -0.016 0.000 0.444 929 S N -0.872 114.818 115.700 -0.016 0.000 2.419 929 S HA -0.266 4.194 4.470 -0.016 0.000 0.233 929 S C 1.026 175.599 174.600 -0.045 0.000 1.016 929 S CA 2.955 61.136 58.200 -0.031 0.000 0.974 929 S CB -0.392 62.779 63.200 -0.048 0.000 0.786 929 S HN -0.143 8.148 8.310 -0.032 0.000 0.492 930 L N -1.798 119.386 121.223 -0.065 0.000 2.628 930 L HA 0.102 4.396 4.340 -0.076 0.000 0.229 930 L C -0.128 176.715 176.870 -0.044 0.000 1.137 930 L CA -0.373 54.417 54.840 -0.083 0.000 0.909 930 L CB -0.274 41.689 42.059 -0.161 0.000 1.137 930 L HN -0.718 7.332 8.230 -0.071 0.138 0.470 931 G N -3.049 105.745 108.800 -0.009 0.000 2.176 931 G HA2 -0.424 3.554 3.960 0.030 0.000 0.232 931 G HA3 -0.424 3.560 3.960 0.040 0.000 0.232 931 G C -0.857 174.069 174.900 0.043 0.000 0.986 931 G CA -0.087 45.029 45.100 0.028 0.000 0.643 931 G HN -0.274 7.837 8.290 -0.006 0.175 0.522 932 A N 0.067 122.904 122.820 0.027 0.000 2.313 932 A HA 0.314 4.849 4.320 0.034 -0.195 0.261 932 A C -1.446 176.194 177.584 0.094 0.000 1.090 932 A CA -0.674 51.391 52.037 0.046 0.000 0.807 932 A CB 1.438 20.456 19.000 0.030 0.000 1.055 932 A HN -0.523 7.631 8.150 0.007 0.000 0.492 933 D N -1.504 118.949 120.400 0.088 0.000 2.440 933 D HA 0.463 5.128 4.640 0.041 0.000 0.258 933 D C -1.717 174.700 176.300 0.196 0.000 1.092 933 D CA -2.264 51.776 54.000 0.066 0.000 1.016 933 D CB 3.615 44.407 40.800 -0.014 0.000 1.141 933 D HN -0.170 8.242 8.370 0.070 0.000 0.552 934 Y N -6.504 113.812 120.300 0.027 0.000 2.581 934 Y HA 0.923 5.691 4.550 0.056 -0.184 0.337 934 Y C -1.346 174.575 175.900 0.035 0.000 1.108 934 Y CA -1.911 56.214 58.100 0.041 0.000 1.033 934 Y CB 2.916 41.400 38.460 0.041 0.000 1.318 934 Y HN -0.110 8.030 8.280 -0.232 0.000 0.459 935 R N 0.566 121.202 120.500 0.227 0.000 2.637 935 R HA 0.437 4.820 4.340 0.072 0.000 0.291 935 R C 0.153 176.579 176.300 0.209 0.000 0.963 935 R CA -2.321 53.860 56.100 0.135 0.000 0.901 935 R CB 3.483 33.820 30.300 0.061 0.000 1.160 935 R HN 0.176 8.603 8.270 0.262 0.000 0.457 936 R N 0.262 120.861 120.500 0.166 0.000 2.275 936 R HA -0.041 4.535 4.340 0.190 -0.122 0.199 936 R C -0.512 175.877 176.300 0.149 0.000 0.989 936 R CA 1.108 57.307 56.100 0.165 0.000 1.016 936 R CB 0.598 30.977 30.300 0.132 0.000 0.918 936 R HN 0.401 8.743 8.270 0.121 0.000 0.473 937 S N -3.311 112.475 115.700 0.144 0.000 2.638 937 S HA 0.183 4.786 4.470 0.222 0.000 0.274 937 S C -1.305 173.410 174.600 0.193 0.000 1.157 937 S CA -2.051 56.258 58.200 0.181 0.000 0.826 937 S CB 2.950 66.232 63.200 0.137 0.000 1.139 937 S HN -0.938 7.444 8.310 0.119 0.000 0.474 938 F N 3.664 123.671 119.950 0.095 0.000 2.484 938 F HA 0.029 4.614 4.527 0.097 0.000 0.360 938 F C -1.629 174.180 175.800 0.014 0.000 1.101 938 F CA 1.463 59.498 58.000 0.059 0.000 1.251 938 F CB 1.337 40.327 39.000 -0.017 0.000 1.132 938 F HN 0.381 8.911 8.300 0.382 0.000 0.570 939 D N 3.409 123.287 120.400 -0.871 0.000 2.759 939 D HA 0.014 4.385 4.640 -0.449 0.000 0.321 939 D C -0.586 175.255 176.300 -0.764 0.000 1.267 939 D CA -0.958 52.681 54.000 -0.602 0.000 0.933 939 D CB 1.194 41.844 40.800 -0.250 0.000 1.431 939 D HN -0.586 7.109 8.370 -1.124 0.000 0.504 940 E N -2.776 117.197 120.200 -0.377 0.000 2.511 940 E HA -0.212 3.968 4.350 -0.284 0.000 0.196 940 E C 0.325 176.804 176.600 -0.202 0.000 1.066 940 E CA 2.119 58.363 56.400 -0.259 0.000 0.871 940 E CB -0.571 29.050 29.700 -0.132 0.000 0.863 940 E HN 0.364 8.566 8.360 -0.263 0.000 0.520 941 T N -4.073 110.358 114.554 -0.204 0.000 3.067 941 T HA -0.048 4.249 4.350 -0.088 0.000 0.257 941 T C 0.819 175.462 174.700 -0.095 0.000 1.105 941 T CA 0.492 62.521 62.100 -0.119 0.000 1.104 941 T CB 0.827 69.643 68.868 -0.086 0.000 0.925 941 T HN -0.413 7.939 8.240 -0.235 -0.253 0.498 942 V N 3.522 123.328 119.914 -0.181 0.000 2.585 942 V HA -0.328 3.926 4.120 0.032 -0.115 0.296 942 V C 0.203 176.327 176.094 0.050 0.000 1.035 942 V CA 1.368 63.640 62.300 -0.047 0.000 1.084 942 V CB 0.498 32.250 31.823 -0.119 0.000 0.953 942 V HN -0.686 7.305 8.190 -0.331 0.000 0.483 943 T N 1.948 116.603 114.554 0.169 0.000 3.023 943 T HA 0.103 4.508 4.350 0.093 0.000 0.249 943 T C -0.361 174.450 174.700 0.185 0.000 1.050 943 T CA 0.079 62.303 62.100 0.208 0.000 1.088 943 T CB 1.281 70.358 68.868 0.348 0.000 0.946 943 T HN 0.491 8.858 8.240 0.210 0.000 0.480 944 H N 1.514 120.701 119.070 0.195 0.000 2.840 944 H HA 0.603 5.453 4.556 0.177 -0.188 0.340 944 H C -2.588 172.909 175.328 0.281 0.000 1.004 944 H CA -0.621 55.531 56.048 0.173 0.000 1.288 944 H CB 2.712 32.494 29.762 0.033 0.000 1.607 944 H HN -0.627 7.903 8.280 0.417 0.000 0.522 945 F N 5.899 125.967 119.950 0.198 0.000 2.411 945 F HA 0.623 5.472 4.527 0.235 -0.181 0.352 945 F C -2.224 173.701 175.800 0.209 0.000 1.123 945 F CA -2.711 55.410 58.000 0.202 0.000 1.044 945 F CB 2.753 41.827 39.000 0.124 0.000 1.135 945 F HN 0.712 9.262 8.300 0.416 0.000 0.461 946 I N 8.476 128.941 120.570 -0.175 0.000 2.312 946 I HA 0.598 4.995 4.170 0.034 -0.207 0.291 946 I C -1.705 174.266 176.117 -0.244 0.000 1.031 946 I CA -2.361 58.879 61.300 -0.100 0.000 1.293 946 I CB -1.406 36.582 38.000 -0.019 0.000 1.403 946 I HN 0.437 8.519 8.210 -0.213 0.000 0.484 947 Y N 8.080 128.264 120.300 -0.195 0.000 2.519 947 Y HA 0.273 4.696 4.550 -0.213 0.000 0.336 947 Y C -2.761 173.167 175.900 0.046 0.000 1.089 947 Y CA -1.025 56.983 58.100 -0.152 0.000 1.025 947 Y CB 4.341 42.736 38.460 -0.109 0.000 1.318 947 Y HN 0.434 8.770 8.280 0.093 0.000 0.452 948 Q N 4.157 123.491 119.800 -0.777 0.000 2.333 948 Q HA 0.514 4.842 4.340 -0.283 -0.157 0.268 948 Q C -1.014 174.434 176.000 -0.920 0.000 1.007 948 Q CA -1.634 53.831 55.803 -0.563 0.000 0.810 948 Q CB 3.081 31.652 28.738 -0.279 0.000 1.264 948 Q HN 0.577 8.305 8.270 -0.903 0.000 0.452 949 G N 2.031 110.573 108.800 -0.431 0.000 2.976 949 G HA2 0.768 4.602 3.960 -0.210 0.000 0.276 949 G HA3 0.768 4.917 3.960 0.034 -0.169 0.276 949 G C -2.624 172.266 174.900 -0.018 0.000 1.207 949 G CA -0.148 44.858 45.100 -0.156 0.000 0.803 949 G HN 0.528 8.703 8.290 -0.192 0.000 0.572 950 R N -3.365 117.162 120.500 0.044 0.000 2.855 950 R HA 0.526 4.839 4.340 -0.044 0.000 0.266 950 R C -2.954 173.353 176.300 0.010 0.000 1.034 950 R CA -2.526 53.569 56.100 -0.007 0.000 0.944 950 R CB 0.274 30.576 30.300 0.003 0.000 1.219 950 R HN -0.411 8.135 8.270 0.101 -0.215 0.474 951 P HA -0.005 4.429 4.420 0.023 0.000 0.266 951 P C -0.674 176.660 177.300 0.057 0.000 1.195 951 P CA 0.321 63.433 63.100 0.020 0.000 0.768 951 P CB 0.174 31.876 31.700 0.003 0.000 0.838 952 N N -1.846 116.910 118.700 0.093 0.000 2.725 952 N HA -0.378 4.438 4.740 0.126 0.000 0.251 952 N C -1.394 174.179 175.510 0.105 0.000 1.031 952 N CA 1.043 54.154 53.050 0.102 0.000 0.720 952 N CB -0.412 38.115 38.487 0.067 0.000 0.930 952 N HN 0.339 8.785 8.380 0.110 0.000 0.543 953 D N -1.936 118.535 120.400 0.118 0.000 2.382 953 D HA -0.033 4.650 4.640 0.072 0.000 0.245 953 D C 0.278 176.670 176.300 0.154 0.000 1.120 953 D CA 0.613 54.660 54.000 0.079 0.000 0.890 953 D CB 1.230 41.958 40.800 -0.120 0.000 1.201 953 D HN -0.588 7.866 8.370 0.139 0.000 0.433 954 T N -1.949 112.677 114.554 0.121 0.000 3.092 954 T HA 0.029 4.450 4.350 0.118 0.000 0.258 954 T C 0.198 174.963 174.700 0.109 0.000 1.031 954 T CA -1.726 60.440 62.100 0.110 0.000 0.925 954 T CB 0.462 69.372 68.868 0.070 0.000 1.036 954 T HN -0.036 8.264 8.240 0.100 0.000 0.544 955 N N 3.110 121.896 118.700 0.143 0.000 2.412 955 N HA -0.220 4.583 4.740 0.105 0.000 0.258 955 N C 0.816 176.367 175.510 0.068 0.000 1.236 955 N CA 1.014 54.139 53.050 0.125 0.000 0.882 955 N CB 1.488 40.093 38.487 0.196 0.000 1.066 955 N HN -0.457 8.325 8.380 0.159 -0.307 0.465 956 R N 7.342 127.859 120.500 0.028 0.000 2.073 956 R HA -0.408 3.912 4.340 -0.034 0.000 0.234 956 R C 1.546 177.786 176.300 -0.099 0.000 1.134 956 R CA 3.885 59.969 56.100 -0.027 0.000 0.952 956 R CB 0.148 30.441 30.300 -0.012 0.000 0.850 956 R HN 0.533 8.828 8.270 0.042 0.000 0.433 957 E N -0.989 119.161 120.200 -0.082 0.000 2.072 957 E HA -0.301 3.915 4.350 -0.223 0.000 0.191 957 E C 2.235 178.616 176.600 -0.364 0.000 0.985 957 E CA 2.436 58.731 56.400 -0.175 0.000 0.801 957 E CB -0.843 28.858 29.700 0.002 0.000 0.750 957 E HN -0.433 8.012 8.360 -0.023 -0.098 0.452 958 Y N 2.278 122.304 120.300 -0.455 0.000 2.128 958 Y HA -0.462 3.710 4.550 -0.629 0.000 0.284 958 Y C 1.528 177.163 175.900 -0.442 0.000 1.154 958 Y CA 3.218 60.954 58.100 -0.607 0.000 1.149 958 Y CB -0.012 37.948 38.460 -0.835 0.000 0.976 958 Y HN -0.434 8.021 8.280 -0.172 -0.279 0.505 959 K N -2.648 117.466 120.400 -0.475 0.000 2.057 959 K HA -0.449 3.467 4.320 -0.674 0.000 0.207 959 K C 2.293 178.603 176.600 -0.483 0.000 1.049 959 K CA 3.705 59.700 56.287 -0.488 0.000 0.931 959 K CB -0.163 32.221 32.500 -0.193 0.000 0.714 959 K HN -0.213 7.909 8.250 -0.214 0.000 0.440 960 S N -0.501 114.937 115.700 -0.436 0.000 2.368 960 S HA -0.219 4.229 4.470 -0.327 -0.174 0.225 960 S C 2.097 176.354 174.600 -0.571 0.000 1.030 960 S CA 2.999 60.946 58.200 -0.422 0.000 0.999 960 S CB -0.565 62.412 63.200 -0.371 0.000 0.844 960 S HN -0.576 7.497 8.310 -0.396 0.000 0.459 961 V N 2.386 121.801 119.914 -0.832 0.000 2.548 961 V HA -0.443 3.093 4.120 -0.973 0.000 0.249 961 V C 1.928 177.651 176.094 -0.619 0.000 1.055 961 V CA 3.666 65.394 62.300 -0.953 0.000 1.065 961 V CB -0.450 30.492 31.823 -1.468 0.000 0.681 961 V HN -0.356 7.302 8.190 -0.886 0.000 0.462 962 K N 0.630 120.631 120.400 -0.665 0.000 2.103 962 K HA -0.294 3.766 4.320 -0.434 0.000 0.207 962 K C 2.181 178.579 176.600 -0.336 0.000 1.048 962 K CA 3.270 59.242 56.287 -0.527 0.000 0.930 962 K CB -0.124 31.912 32.500 -0.773 0.000 0.716 962 K HN -0.066 7.697 8.250 -0.811 0.000 0.444 963 E N -3.089 116.918 120.200 -0.323 0.000 2.371 963 E HA -0.086 4.155 4.350 -0.182 0.000 0.194 963 E C 1.455 177.951 176.600 -0.172 0.000 1.012 963 E CA 1.926 58.199 56.400 -0.213 0.000 0.860 963 E CB -0.621 28.966 29.700 -0.188 0.000 0.811 963 E HN -0.458 7.657 8.360 -0.376 0.019 0.502 964 R N -2.180 118.203 120.500 -0.196 0.000 2.310 964 R HA -0.003 4.277 4.340 -0.100 0.000 0.202 964 R C 0.309 176.537 176.300 -0.120 0.000 0.933 964 R CA -0.150 55.874 56.100 -0.126 0.000 1.054 964 R CB -0.026 30.227 30.300 -0.079 0.000 0.985 964 R HN -0.680 7.288 8.270 -0.258 0.147 0.489 965 G N -0.903 107.804 108.800 -0.155 0.000 2.148 965 G HA2 -0.339 3.533 3.960 -0.148 0.000 0.254 965 G HA3 -0.339 3.539 3.960 -0.137 0.000 0.254 965 G C 0.096 174.867 174.900 -0.216 0.000 0.981 965 G CA 0.401 45.408 45.100 -0.156 0.000 0.670 965 G HN -0.577 7.553 8.290 -0.179 0.053 0.528 966 V N 0.189 119.984 119.914 -0.199 0.000 2.924 966 V HA -0.262 3.672 4.120 -0.310 0.000 0.305 966 V C -0.080 175.857 176.094 -0.262 0.000 1.073 966 V CA 0.539 62.703 62.300 -0.227 0.000 1.098 966 V CB 0.607 32.417 31.823 -0.022 0.000 1.000 966 V HN -0.746 7.298 8.190 -0.170 0.044 0.484 967 H N 4.782 123.754 119.070 -0.163 0.000 2.886 967 H HA -0.049 4.419 4.556 -0.147 0.000 0.329 967 H C -0.862 174.426 175.328 -0.066 0.000 1.044 967 H CA 0.693 56.612 56.048 -0.216 0.000 1.456 967 H CB 0.156 29.567 29.762 -0.584 0.000 1.464 967 H HN -0.359 7.551 8.280 -0.617 0.000 0.573 968 I N 4.262 124.921 120.570 0.148 0.000 2.382 968 I HA 0.564 5.118 4.170 0.331 -0.185 0.286 968 I C -1.106 175.159 176.117 0.246 0.000 1.002 968 I CA -0.925 60.540 61.300 0.276 0.000 1.135 968 I CB 1.051 39.258 38.000 0.345 0.000 1.288 968 I HN 0.345 8.642 8.210 0.144 0.000 0.448 969 V N 1.423 121.456 119.914 0.198 0.000 2.876 969 V HA 0.960 5.389 4.120 0.185 -0.197 0.312 969 V C -0.721 175.506 176.094 0.220 0.000 1.085 969 V CA -3.523 58.867 62.300 0.150 0.000 0.945 969 V CB 3.864 35.619 31.823 -0.114 0.000 1.017 969 V HN 0.398 8.711 8.190 0.205 0.000 0.428 970 S N 1.282 117.146 115.700 0.274 0.000 2.566 970 S HA -0.153 4.699 4.470 0.216 -0.253 0.280 970 S C 1.777 176.493 174.600 0.193 0.000 1.343 970 S CA 0.196 58.559 58.200 0.272 0.000 1.036 970 S CB 1.193 64.667 63.200 0.457 0.000 0.866 970 S HN 0.060 8.552 8.310 0.304 0.000 0.526 971 E N 7.001 127.237 120.200 0.061 0.000 2.171 971 E HA -0.415 3.930 4.350 -0.008 0.000 0.197 971 E C 1.681 178.215 176.600 -0.110 0.000 0.997 971 E CA 3.101 59.463 56.400 -0.063 0.000 0.810 971 E CB -0.508 29.079 29.700 -0.189 0.000 0.738 971 E HN 0.272 8.867 8.360 0.033 -0.216 0.467 972 H N -0.624 118.528 119.070 0.136 0.000 2.489 972 H HA -0.162 4.431 4.556 0.060 0.000 0.293 972 H C 1.799 176.950 175.328 -0.295 0.000 1.066 972 H CA 2.905 59.005 56.048 0.088 0.000 1.305 972 H CB -0.487 29.523 29.762 0.414 0.000 1.386 972 H HN -0.354 7.969 8.280 0.111 0.023 0.551 973 W N 1.434 122.424 121.300 -0.516 0.000 2.355 973 W HA -0.331 3.299 4.660 -1.718 0.000 0.309 973 W C 0.893 177.144 176.519 -0.447 0.000 1.206 973 W CA 5.386 62.212 57.345 -0.866 0.000 1.284 973 W CB -0.441 28.781 29.460 -0.396 0.000 1.145 973 W HN -0.170 7.935 8.180 0.079 0.123 0.502 974 L N -2.537 118.550 121.223 -0.227 0.000 2.027 974 L HA -0.480 3.476 4.340 -0.639 0.000 0.206 974 L C 2.152 178.825 176.870 -0.328 0.000 1.074 974 L CA 3.145 57.761 54.840 -0.374 0.000 0.745 974 L CB -0.299 41.670 42.059 -0.149 0.000 0.898 974 L HN -0.810 7.432 8.230 0.020 0.000 0.433 975 L N -1.658 119.439 121.223 -0.211 0.000 2.046 975 L HA -0.505 3.757 4.340 -0.130 0.000 0.208 975 L C 2.311 179.098 176.870 -0.139 0.000 1.077 975 L CA 3.317 58.077 54.840 -0.132 0.000 0.747 975 L CB -0.566 41.466 42.059 -0.045 0.000 0.896 975 L HN -0.568 7.555 8.230 -0.178 0.000 0.432 976 D N -1.525 118.765 120.400 -0.183 0.000 2.194 976 D HA -0.102 4.504 4.640 -0.056 0.000 0.204 976 D C 2.171 178.338 176.300 -0.222 0.000 0.964 976 D CA 2.995 56.911 54.000 -0.139 0.000 0.846 976 D CB -0.594 40.169 40.800 -0.062 0.000 0.962 976 D HN -0.091 8.135 8.370 -0.239 0.000 0.490 977 C N 0.430 119.478 119.300 -0.420 0.000 2.413 977 C HA -0.284 4.078 4.460 -0.323 -0.096 0.276 977 C C 1.932 176.759 174.990 -0.271 0.000 1.248 977 C CA 4.900 63.667 59.018 -0.419 0.000 1.742 977 C CB -0.506 26.790 27.740 -0.739 0.000 2.017 977 C HN -0.139 7.748 8.230 -0.572 0.000 0.481 978 A N -1.113 121.557 122.820 -0.250 0.000 1.898 978 A HA -0.342 3.881 4.320 -0.162 0.000 0.216 978 A C 1.371 178.891 177.584 -0.108 0.000 1.181 978 A CA 3.105 55.043 52.037 -0.165 0.000 0.620 978 A CB -0.692 18.218 19.000 -0.150 0.000 0.819 978 A HN -0.190 7.791 8.150 -0.281 0.000 0.442 979 Q N -2.048 117.698 119.800 -0.091 0.000 2.084 979 Q HA -0.307 4.007 4.340 -0.042 0.000 0.202 979 Q C 2.892 178.866 176.000 -0.043 0.000 0.978 979 Q CA 2.645 58.418 55.803 -0.050 0.000 0.844 979 Q CB -0.257 28.466 28.738 -0.025 0.000 0.898 979 Q HN -0.511 7.697 8.270 -0.103 0.000 0.426 980 E N -1.875 118.293 120.200 -0.053 0.000 2.474 980 E HA -0.053 4.285 4.350 -0.020 0.000 0.194 980 E C 0.134 176.709 176.600 -0.042 0.000 1.041 980 E CA -0.536 55.843 56.400 -0.035 0.000 0.874 980 E CB -0.080 29.606 29.700 -0.023 0.000 0.914 980 E HN -0.341 7.975 8.360 -0.074 0.000 0.498 981 C N -0.168 119.092 119.300 -0.066 0.000 3.899 981 C HA -0.516 3.944 4.460 -0.086 -0.051 0.297 981 C C -1.856 173.105 174.990 -0.049 0.000 1.371 981 C CA 0.895 59.875 59.018 -0.065 0.000 2.088 981 C CB -1.785 25.929 27.740 -0.045 0.000 1.346 981 C HN -0.256 7.759 8.230 -0.081 0.166 0.658 982 K N -1.091 119.272 120.400 -0.062 0.000 2.532 982 K HA 0.125 4.453 4.320 0.014 0.000 0.265 982 K C -1.728 174.869 176.600 -0.005 0.000 0.948 982 K CA -1.688 54.593 56.287 -0.010 0.000 0.842 982 K CB 3.170 35.677 32.500 0.011 0.000 1.392 982 K HN -0.704 7.486 8.250 -0.099 0.000 0.436 983 H N 3.818 122.860 119.070 -0.047 0.000 3.067 983 H HA -0.089 4.407 4.556 -0.100 0.000 0.265 983 H C -0.206 175.161 175.328 0.066 0.000 1.234 983 H CA -0.636 55.407 56.048 -0.009 0.000 1.452 983 H CB -0.767 29.039 29.762 0.073 0.000 1.527 983 H HN 0.347 8.741 8.280 0.190 0.000 0.486 984 L N 7.776 129.162 121.223 0.271 0.000 2.436 984 L HA 0.359 4.823 4.340 0.207 0.000 0.265 984 L C -1.498 175.675 176.870 0.505 0.000 1.168 984 L CA -2.224 52.791 54.840 0.291 0.000 0.815 984 L CB -0.104 42.087 42.059 0.219 0.000 1.109 984 L HN -0.419 7.861 8.230 0.084 0.000 0.462 985 P HA 0.093 4.618 4.420 0.175 0.000 0.271 985 P C 0.155 177.664 177.300 0.348 0.000 1.216 985 P CA -0.461 62.789 63.100 0.251 0.000 0.771 985 P CB 0.713 32.487 31.700 0.124 0.000 0.864 986 E N 4.024 124.316 120.200 0.153 0.000 2.153 986 E HA -0.364 3.875 4.350 -0.185 0.000 0.194 986 E C 2.059 178.688 176.600 0.048 0.000 0.988 986 E CA 3.577 59.942 56.400 -0.059 0.000 0.811 986 E CB -0.390 29.133 29.700 -0.294 0.000 0.746 986 E HN 0.539 8.951 8.360 0.087 0.000 0.466 987 S N -2.487 113.242 115.700 0.050 0.000 2.474 987 S HA -0.204 4.292 4.470 0.043 0.000 0.235 987 S C 0.774 175.378 174.600 0.006 0.000 0.997 987 S CA 2.556 60.778 58.200 0.037 0.000 0.949 987 S CB -0.519 62.697 63.200 0.028 0.000 0.766 987 S HN 0.282 8.600 8.310 0.046 0.019 0.517 988 L N -0.063 121.149 121.223 -0.018 0.000 2.552 988 L HA -0.150 4.064 4.340 -0.211 0.000 0.227 988 L C -0.799 175.710 176.870 -0.602 0.000 1.146 988 L CA 1.298 55.972 54.840 -0.276 0.000 0.858 988 L CB 0.679 42.535 42.059 -0.338 0.000 0.969 988 L HN -0.874 7.373 8.230 0.066 0.023 0.451 989 Y N -3.133 117.118 120.300 -0.081 0.000 2.473 989 Y HA 0.369 4.709 4.550 -0.351 0.000 0.345 989 Y C -2.754 173.157 175.900 0.018 0.000 0.932 989 Y CA -2.972 55.047 58.100 -0.135 0.000 1.124 989 Y CB 0.432 38.885 38.460 -0.010 0.000 1.162 989 Y HN -0.651 7.521 8.280 0.095 0.165 0.629 990 P HA 0.205 4.750 4.420 0.208 0.000 0.271 990 P C 1.035 178.443 177.300 0.181 0.000 1.244 990 P CA -0.619 62.575 63.100 0.156 0.000 0.793 990 P CB 1.076 32.806 31.700 0.051 0.000 0.984 991 H N -3.045 116.140 119.070 0.193 0.000 2.543 991 H HA -0.274 4.492 4.556 0.145 -0.122 0.286 991 H C 1.309 176.676 175.328 0.066 0.000 1.037 991 H CA 2.758 58.894 56.048 0.146 0.000 1.250 991 H CB -0.843 29.053 29.762 0.224 0.000 1.373 991 H HN 0.601 9.145 8.280 0.441 0.000 0.580 992 T N -5.634 108.692 114.554 -0.379 0.000 3.100 992 T HA -0.123 4.105 4.350 -0.203 0.000 0.253 992 T C -0.468 174.213 174.700 -0.032 0.000 1.118 992 T CA -0.241 61.721 62.100 -0.230 0.000 1.058 992 T CB -0.166 68.523 68.868 -0.299 0.000 0.953 992 T HN -0.593 7.303 8.240 -0.491 0.049 0.515 993 Y N 3.382 123.654 120.300 -0.047 0.000 2.480 993 Y HA -0.235 4.293 4.550 -0.037 0.000 0.341 993 Y C -1.607 174.335 175.900 0.070 0.000 1.031 993 Y CA 1.373 59.479 58.100 0.009 0.000 1.295 993 Y CB 0.520 39.019 38.460 0.064 0.000 1.162 993 Y HN -0.586 7.674 8.280 0.221 0.152 0.523 994 N N 4.750 123.305 118.700 -0.242 0.000 2.205 994 N HA 0.056 4.859 4.740 0.105 0.000 0.201 994 N C -1.004 174.344 175.510 -0.269 0.000 1.128 994 N CA -0.216 52.771 53.050 -0.104 0.000 0.867 994 N CB 1.752 40.174 38.487 -0.109 0.000 0.996 994 N HN 0.272 8.389 8.380 -0.438 0.000 0.503 995 G N -2.148 106.146 108.800 -0.843 0.000 2.359 995 G HA2 -0.150 3.131 3.960 -1.130 0.000 0.303 995 G HA3 -0.150 3.481 3.960 -0.548 0.000 0.303 995 G C -2.499 171.945 174.900 -0.759 0.000 1.293 995 G CA -0.504 44.083 45.100 -0.855 0.000 0.964 995 G HN -0.568 6.922 8.290 -1.334 0.000 0.531 996 S N 0.000 115.492 115.700 -0.347 0.000 2.498 996 S HA 0.000 4.326 4.470 -0.241 0.000 0.327 996 S CA 0.000 58.090 58.200 -0.183 0.000 1.107 996 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 996 S HN 0.000 8.156 8.310 -0.256 0.000 0.517