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_A 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 4.317 4.320 -0.005 0.000 0.191 903 K C 0.000 176.616 176.600 0.027 0.000 0.988 903 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 903 K CB 0.000 32.457 32.500 -0.072 0.000 1.064 904 P HA -0.041 4.452 4.420 0.120 0.000 0.220 904 P C -0.786 176.560 177.300 0.076 0.000 1.148 904 P CA 2.127 65.270 63.100 0.071 0.000 0.803 904 P CB 0.369 32.072 31.700 0.006 0.000 0.782 905 L N -5.362 115.843 121.223 -0.029 0.000 2.848 905 L HA 0.290 4.477 4.340 -0.255 0.000 0.240 905 L C 0.617 177.481 176.870 -0.009 0.000 1.232 905 L CA -1.116 53.641 54.840 -0.139 0.000 1.031 905 L CB -1.758 40.153 42.059 -0.246 0.000 1.338 905 L HN -0.198 7.963 8.230 -0.033 0.050 0.509 906 H N -1.241 117.809 119.070 -0.033 0.000 2.457 906 H HA -0.119 4.629 4.556 -0.006 -0.196 0.297 906 H C 0.630 175.972 175.328 0.023 0.000 1.092 906 H CA 1.754 57.803 56.048 0.000 0.000 1.309 906 H CB -0.224 29.546 29.762 0.013 0.000 1.382 906 H HN -0.470 8.003 8.280 0.435 0.068 0.535 907 K N -2.034 118.115 120.400 -0.418 0.000 2.437 907 K HA 0.087 4.300 4.320 -0.178 0.000 0.205 907 K C -0.796 175.774 176.600 -0.050 0.000 1.026 907 K CA -0.351 55.789 56.287 -0.245 0.000 1.153 907 K CB 0.080 32.403 32.500 -0.295 0.000 0.863 907 K HN -0.092 7.835 8.250 -0.501 0.022 0.502 908 V N 0.638 120.529 119.914 -0.039 0.000 2.532 908 V HA 0.040 4.226 4.120 0.110 0.000 0.295 908 V C -1.538 174.597 176.094 0.067 0.000 1.041 908 V CA -1.279 61.032 62.300 0.018 0.000 0.926 908 V CB 2.763 34.506 31.823 -0.134 0.000 0.992 908 V HN -0.420 7.670 8.190 -0.064 0.062 0.457 909 V N 6.036 126.034 119.914 0.140 0.000 2.380 909 V HA 0.326 4.707 4.120 0.120 -0.189 0.286 909 V C -0.801 175.417 176.094 0.206 0.000 1.015 909 V CA -1.225 61.157 62.300 0.136 0.000 0.834 909 V CB 1.392 33.267 31.823 0.088 0.000 1.009 909 V HN 0.346 8.662 8.190 0.210 0.000 0.428 910 V N 7.226 127.271 119.914 0.218 0.000 2.834 910 V HA 0.515 5.016 4.120 0.297 -0.203 0.301 910 V C -1.258 174.993 176.094 0.261 0.000 1.066 910 V CA -0.947 61.505 62.300 0.253 0.000 1.052 910 V CB 2.498 34.443 31.823 0.203 0.000 1.021 910 V HN 0.526 8.842 8.190 0.210 0.000 0.480 911 C N 4.692 124.169 119.300 0.294 0.000 2.446 911 C HA 0.463 5.229 4.460 0.254 -0.154 0.329 911 C C -1.568 173.540 174.990 0.197 0.000 1.166 911 C CA -2.171 57.029 59.018 0.303 0.000 1.341 911 C CB 1.737 29.751 27.740 0.456 0.000 1.970 911 C HN 0.319 8.745 8.230 0.327 0.000 0.452 912 V N 9.606 129.579 119.914 0.099 0.000 2.508 912 V HA -0.113 3.952 4.120 -0.092 0.000 0.281 912 V C -0.329 175.738 176.094 -0.044 0.000 1.041 912 V CA 0.710 62.995 62.300 -0.025 0.000 1.016 912 V CB 0.557 32.369 31.823 -0.018 0.000 0.984 912 V HN 0.625 8.884 8.190 0.115 0.000 0.478 913 S N 6.848 122.378 115.700 -0.285 0.000 2.569 913 S HA -0.147 4.408 4.470 0.010 -0.079 0.274 913 S C 0.978 175.618 174.600 0.067 0.000 1.353 913 S CA 0.360 58.468 58.200 -0.154 0.000 1.023 913 S CB 0.881 63.949 63.200 -0.219 0.000 0.876 913 S HN -0.014 8.036 8.310 -0.433 0.000 0.540 914 K N 2.968 123.465 120.400 0.161 0.000 2.152 914 K HA -0.395 3.987 4.320 0.105 0.000 0.206 914 K C 2.377 179.039 176.600 0.104 0.000 1.048 914 K CA 3.609 59.971 56.287 0.125 0.000 0.933 914 K CB -0.290 32.291 32.500 0.136 0.000 0.721 914 K HN 0.237 9.315 8.250 0.229 -0.691 0.447 915 K N -0.453 120.033 120.400 0.143 0.000 2.113 915 K HA -0.258 4.124 4.320 0.102 0.000 0.208 915 K C 1.714 178.335 176.600 0.034 0.000 1.047 915 K CA 2.194 58.547 56.287 0.111 0.000 0.928 915 K CB -0.220 32.400 32.500 0.200 0.000 0.716 915 K HN -0.574 8.019 8.250 0.202 -0.222 0.446 916 L N -1.859 119.371 121.223 0.012 0.000 2.728 916 L HA 0.177 4.500 4.340 -0.029 0.000 0.235 916 L C 0.602 177.465 176.870 -0.011 0.000 1.197 916 L CA -1.119 53.707 54.840 -0.023 0.000 0.992 916 L CB -0.663 41.362 42.059 -0.057 0.000 1.263 916 L HN -0.667 7.460 8.230 0.021 0.116 0.484 917 S N 1.884 117.591 115.700 0.012 0.000 2.387 917 S HA -0.316 4.166 4.470 0.020 0.000 0.230 917 S C 1.829 176.431 174.600 0.003 0.000 1.035 917 S CA 3.411 61.621 58.200 0.017 0.000 1.014 917 S CB -0.273 62.946 63.200 0.031 0.000 0.836 917 S HN -0.350 7.904 8.310 0.024 0.071 0.466 918 K N -0.290 120.109 120.400 -0.002 0.000 2.211 918 K HA -0.220 4.098 4.320 -0.003 0.000 0.204 918 K C 1.247 177.836 176.600 -0.017 0.000 1.047 918 K CA 1.865 58.147 56.287 -0.007 0.000 0.935 918 K CB -0.327 32.168 32.500 -0.008 0.000 0.728 918 K HN 0.405 8.636 8.250 -0.001 0.019 0.452 919 K N -3.154 117.230 120.400 -0.028 0.000 2.478 919 K HA 0.311 4.607 4.320 -0.039 0.000 0.205 919 K C -0.310 176.258 176.600 -0.053 0.000 1.033 919 K CA -1.754 54.508 56.287 -0.042 0.000 1.091 919 K CB -0.596 31.873 32.500 -0.052 0.000 0.844 919 K HN -0.571 7.627 8.250 -0.028 0.035 0.507 920 Q N 1.662 121.437 119.800 -0.042 0.000 2.077 920 Q HA -0.435 3.870 4.340 -0.058 0.000 0.206 920 Q C 1.052 176.993 176.000 -0.098 0.000 0.989 920 Q CA 4.768 60.539 55.803 -0.053 0.000 0.853 920 Q CB -0.203 28.524 28.738 -0.018 0.000 0.907 920 Q HN -0.647 7.607 8.270 -0.028 0.000 0.418 921 S N -2.035 113.618 115.700 -0.078 0.000 2.402 921 S HA -0.325 4.061 4.470 -0.140 0.000 0.229 921 S C 2.238 176.763 174.600 -0.124 0.000 1.021 921 S CA 3.721 61.860 58.200 -0.103 0.000 0.974 921 S CB -1.107 62.061 63.200 -0.053 0.000 0.800 921 S HN 0.196 8.475 8.310 -0.053 0.000 0.484 922 E N 2.851 122.993 120.200 -0.096 0.000 2.047 922 E HA -0.245 4.054 4.350 -0.086 0.000 0.191 922 E C 2.151 178.678 176.600 -0.122 0.000 0.987 922 E CA 3.008 59.352 56.400 -0.094 0.000 0.799 922 E CB -0.251 29.405 29.700 -0.072 0.000 0.752 922 E HN -0.796 7.517 8.360 -0.079 0.000 0.449 923 L N -1.707 119.440 121.223 -0.126 0.000 2.056 923 L HA -0.418 3.850 4.340 -0.120 0.000 0.207 923 L C 2.236 178.993 176.870 -0.189 0.000 1.078 923 L CA 3.399 58.160 54.840 -0.131 0.000 0.749 923 L CB -0.322 41.678 42.059 -0.098 0.000 0.901 923 L HN -0.290 7.872 8.230 -0.114 0.000 0.433 924 N N -0.837 117.681 118.700 -0.303 0.000 2.104 924 N HA -0.358 4.046 4.740 -0.560 0.000 0.190 924 N C 2.408 177.627 175.510 -0.486 0.000 1.024 924 N CA 3.172 55.846 53.050 -0.625 0.000 0.853 924 N CB -0.629 37.181 38.487 -1.129 0.000 1.008 924 N HN 0.075 8.287 8.380 -0.280 0.000 0.424 925 G N -0.090 108.529 108.800 -0.301 0.000 2.418 925 G HA2 -0.251 3.634 3.960 -0.125 0.000 0.217 925 G HA3 -0.251 3.636 3.960 -0.121 0.000 0.217 925 G C 1.276 176.108 174.900 -0.112 0.000 1.158 925 G CA 1.869 46.876 45.100 -0.155 0.000 0.771 925 G HN -0.180 7.947 8.290 -0.271 0.000 0.545 926 I N 2.621 123.115 120.570 -0.127 0.000 2.179 926 I HA -0.532 3.574 4.170 -0.106 0.000 0.242 926 I C 1.972 178.015 176.117 -0.124 0.000 1.088 926 I CA 3.523 64.751 61.300 -0.121 0.000 1.357 926 I CB -0.082 37.838 38.000 -0.133 0.000 1.051 926 I HN -0.351 7.776 8.210 -0.139 0.000 0.409 927 A N -1.055 121.692 122.820 -0.122 0.000 1.883 927 A HA -0.438 3.806 4.320 -0.127 0.000 0.217 927 A C 1.783 179.352 177.584 -0.024 0.000 1.186 927 A CA 3.205 55.192 52.037 -0.083 0.000 0.624 927 A CB -0.883 18.100 19.000 -0.028 0.000 0.822 927 A HN -0.326 7.742 8.150 -0.136 0.000 0.444 928 A N -1.761 121.072 122.820 0.022 0.000 1.969 928 A HA -0.063 4.534 4.320 0.122 -0.203 0.218 928 A C 2.469 180.068 177.584 0.025 0.000 1.169 928 A CA 2.314 54.405 52.037 0.091 0.000 0.635 928 A CB -0.401 18.710 19.000 0.185 0.000 0.810 928 A HN 0.093 8.233 8.150 -0.017 0.000 0.445 929 S N -0.872 114.818 115.700 -0.017 0.000 2.419 929 S HA -0.253 4.207 4.470 -0.017 0.000 0.233 929 S C 1.011 175.584 174.600 -0.045 0.000 1.016 929 S CA 2.930 61.111 58.200 -0.032 0.000 0.974 929 S CB -0.382 62.789 63.200 -0.049 0.000 0.786 929 S HN -0.167 8.123 8.310 -0.033 0.000 0.492 930 L N -1.763 119.421 121.223 -0.065 0.000 2.628 930 L HA 0.121 4.416 4.340 -0.075 0.000 0.229 930 L C -0.161 176.683 176.870 -0.044 0.000 1.137 930 L CA -0.390 54.400 54.840 -0.083 0.000 0.909 930 L CB -0.237 41.726 42.059 -0.161 0.000 1.137 930 L HN -0.691 7.356 8.230 -0.070 0.141 0.470 931 G N -3.006 105.788 108.800 -0.010 0.000 2.176 931 G HA2 -0.421 3.556 3.960 0.029 0.000 0.232 931 G HA3 -0.421 3.562 3.960 0.039 0.000 0.232 931 G C -0.913 174.012 174.900 0.041 0.000 0.986 931 G CA -0.070 45.046 45.100 0.026 0.000 0.643 931 G HN -0.231 7.881 8.290 -0.006 0.174 0.522 932 A N -0.006 122.829 122.820 0.026 0.000 2.287 932 A HA 0.361 4.888 4.320 0.032 -0.187 0.273 932 A C -1.460 176.180 177.584 0.093 0.000 1.091 932 A CA -0.847 51.217 52.037 0.044 0.000 0.817 932 A CB 1.568 20.584 19.000 0.027 0.000 1.069 932 A HN -0.500 7.654 8.150 0.007 0.000 0.492 933 D N -1.424 119.027 120.400 0.086 0.000 2.440 933 D HA 0.446 5.109 4.640 0.040 0.000 0.258 933 D C -1.661 174.755 176.300 0.193 0.000 1.092 933 D CA -2.205 51.835 54.000 0.066 0.000 1.016 933 D CB 3.496 44.288 40.800 -0.014 0.000 1.141 933 D HN -0.176 8.235 8.370 0.068 0.000 0.552 934 Y N -6.373 113.942 120.300 0.026 0.000 2.571 934 Y HA 0.933 5.699 4.550 0.054 -0.184 0.341 934 Y C -1.341 174.579 175.900 0.033 0.000 1.076 934 Y CA -1.943 56.181 58.100 0.040 0.000 1.029 934 Y CB 2.985 41.469 38.460 0.040 0.000 1.308 934 Y HN -0.116 8.028 8.280 -0.227 0.000 0.461 935 R N 0.532 121.164 120.500 0.220 0.000 2.670 935 R HA 0.440 4.819 4.340 0.066 0.000 0.289 935 R C 0.153 176.574 176.300 0.203 0.000 0.965 935 R CA -2.302 53.875 56.100 0.129 0.000 0.899 935 R CB 3.518 33.850 30.300 0.053 0.000 1.173 935 R HN 0.169 8.594 8.270 0.259 0.000 0.456 936 R N 0.389 120.986 120.500 0.162 0.000 2.240 936 R HA -0.071 4.499 4.340 0.189 -0.116 0.203 936 R C -0.492 175.897 176.300 0.147 0.000 1.011 936 R CA 1.306 57.503 56.100 0.162 0.000 1.007 936 R CB 0.614 30.991 30.300 0.129 0.000 0.911 936 R HN 0.400 8.740 8.270 0.117 0.000 0.468 937 S N -5.293 110.491 115.700 0.140 0.000 2.638 937 S HA 0.203 4.804 4.470 0.218 0.000 0.274 937 S C -1.689 173.021 174.600 0.183 0.000 1.157 937 S CA -2.008 56.297 58.200 0.176 0.000 0.826 937 S CB 2.907 66.188 63.200 0.135 0.000 1.139 937 S HN -0.929 7.449 8.310 0.114 0.000 0.474 938 F N 1.643 121.650 119.950 0.095 0.000 2.471 938 F HA -0.251 4.333 4.527 0.096 0.000 0.353 938 F C -1.636 174.173 175.800 0.015 0.000 1.113 938 F CA 0.944 58.980 58.000 0.059 0.000 1.262 938 F CB 0.924 39.913 39.000 -0.017 0.000 1.146 938 F HN 0.466 8.994 8.300 0.380 0.000 0.578 939 D N 3.846 123.695 120.400 -0.917 0.000 2.692 939 D HA 0.040 4.410 4.640 -0.451 0.000 0.303 939 D C -0.478 175.362 176.300 -0.766 0.000 1.278 939 D CA -0.981 52.654 54.000 -0.608 0.000 0.852 939 D CB 0.888 41.536 40.800 -0.254 0.000 1.375 939 D HN -0.169 7.455 8.370 -1.243 0.000 0.453 940 E N -2.647 117.327 120.200 -0.376 0.000 2.516 940 E HA -0.215 3.968 4.350 -0.278 0.000 0.199 940 E C 0.267 176.747 176.600 -0.199 0.000 1.069 940 E CA 2.154 58.400 56.400 -0.257 0.000 0.876 940 E CB -0.562 29.059 29.700 -0.131 0.000 0.843 940 E HN 0.389 8.591 8.360 -0.263 0.000 0.530 941 T N -4.321 110.111 114.554 -0.203 0.000 3.067 941 T HA -0.005 4.292 4.350 -0.088 0.000 0.257 941 T C 0.815 175.458 174.700 -0.095 0.000 1.105 941 T CA 0.472 62.500 62.100 -0.119 0.000 1.104 941 T CB 0.944 69.760 68.868 -0.087 0.000 0.925 941 T HN -0.422 7.922 8.240 -0.238 -0.247 0.498 942 V N 3.457 123.262 119.914 -0.181 0.000 2.572 942 V HA -0.307 3.945 4.120 0.030 -0.114 0.291 942 V C 0.155 176.280 176.094 0.051 0.000 1.039 942 V CA 1.261 63.533 62.300 -0.047 0.000 1.055 942 V CB 0.548 32.297 31.823 -0.123 0.000 0.969 942 V HN -0.670 7.319 8.190 -0.335 0.000 0.482 943 T N 1.859 116.516 114.554 0.170 0.000 3.023 943 T HA 0.104 4.510 4.350 0.093 0.000 0.249 943 T C -0.350 174.463 174.700 0.189 0.000 1.050 943 T CA 0.086 62.312 62.100 0.210 0.000 1.088 943 T CB 1.269 70.349 68.868 0.354 0.000 0.946 943 T HN 0.472 8.839 8.240 0.212 0.000 0.480 944 H N 1.453 120.641 119.070 0.196 0.000 2.840 944 H HA 0.593 5.438 4.556 0.179 -0.182 0.340 944 H C -2.593 172.905 175.328 0.284 0.000 1.004 944 H CA -0.591 55.562 56.048 0.176 0.000 1.288 944 H CB 2.770 32.555 29.762 0.039 0.000 1.607 944 H HN -0.633 7.899 8.280 0.420 0.000 0.522 945 F N 5.799 125.870 119.950 0.202 0.000 2.411 945 F HA 0.645 5.496 4.527 0.240 -0.180 0.352 945 F C -2.255 173.673 175.800 0.213 0.000 1.123 945 F CA -2.749 55.375 58.000 0.206 0.000 1.044 945 F CB 2.882 41.961 39.000 0.131 0.000 1.135 945 F HN 0.670 9.219 8.300 0.416 0.000 0.461 946 I N 8.397 128.867 120.570 -0.167 0.000 2.301 946 I HA 0.617 5.019 4.170 0.038 -0.208 0.292 946 I C -1.732 174.242 176.117 -0.239 0.000 1.046 946 I CA -2.432 58.812 61.300 -0.094 0.000 1.282 946 I CB -1.370 36.622 38.000 -0.013 0.000 1.409 946 I HN 0.467 8.551 8.210 -0.210 0.000 0.484 947 Y N 8.098 128.282 120.300 -0.193 0.000 2.519 947 Y HA 0.275 4.699 4.550 -0.210 0.000 0.336 947 Y C -2.745 173.185 175.900 0.049 0.000 1.089 947 Y CA -1.060 56.951 58.100 -0.148 0.000 1.025 947 Y CB 4.367 42.764 38.460 -0.105 0.000 1.318 947 Y HN 0.374 8.712 8.280 0.096 0.000 0.452 948 Q N 4.042 123.371 119.800 -0.785 0.000 2.331 948 Q HA 0.537 4.867 4.340 -0.284 -0.161 0.267 948 Q C -1.033 174.407 176.000 -0.933 0.000 1.006 948 Q CA -1.660 53.804 55.803 -0.565 0.000 0.818 948 Q CB 3.271 31.842 28.738 -0.280 0.000 1.276 948 Q HN 0.556 8.276 8.270 -0.917 0.000 0.450 949 G N 1.912 110.451 108.800 -0.435 0.000 2.976 949 G HA2 0.774 4.609 3.960 -0.208 0.000 0.276 949 G HA3 0.774 4.932 3.960 0.044 -0.172 0.276 949 G C -2.615 172.273 174.900 -0.020 0.000 1.207 949 G CA -0.135 44.873 45.100 -0.154 0.000 0.803 949 G HN 0.537 8.711 8.290 -0.195 0.000 0.572 950 R N -3.675 116.852 120.500 0.044 0.000 2.855 950 R HA 0.514 4.827 4.340 -0.045 0.000 0.266 950 R C -2.996 173.311 176.300 0.012 0.000 1.034 950 R CA -2.481 53.615 56.100 -0.007 0.000 0.944 950 R CB 0.302 30.604 30.300 0.004 0.000 1.219 950 R HN -0.400 8.149 8.270 0.102 -0.217 0.474 951 P HA -0.004 4.431 4.420 0.025 0.000 0.266 951 P C -0.817 176.517 177.300 0.057 0.000 1.195 951 P CA 0.227 63.340 63.100 0.022 0.000 0.768 951 P CB 0.253 31.955 31.700 0.003 0.000 0.838 952 N N -1.746 117.010 118.700 0.093 0.000 2.725 952 N HA -0.445 4.369 4.740 0.123 0.000 0.251 952 N C -1.183 174.388 175.510 0.103 0.000 1.031 952 N CA 1.096 54.206 53.050 0.100 0.000 0.720 952 N CB -0.520 38.006 38.487 0.066 0.000 0.930 952 N HN 0.316 8.762 8.380 0.109 0.000 0.543 953 D N -2.065 118.405 120.400 0.117 0.000 2.389 953 D HA -0.038 4.646 4.640 0.073 0.000 0.247 953 D C 0.147 176.538 176.300 0.152 0.000 1.128 953 D CA 0.601 54.650 54.000 0.081 0.000 0.884 953 D CB 1.292 42.027 40.800 -0.108 0.000 1.194 953 D HN -0.654 7.798 8.370 0.138 0.000 0.441 954 T N -2.222 112.403 114.554 0.119 0.000 3.092 954 T HA 0.023 4.443 4.350 0.116 0.000 0.258 954 T C 0.257 175.020 174.700 0.106 0.000 1.031 954 T CA -1.780 60.385 62.100 0.108 0.000 0.925 954 T CB 0.407 69.316 68.868 0.068 0.000 1.036 954 T HN -0.031 8.268 8.240 0.099 0.000 0.544 955 N N 3.416 122.199 118.700 0.138 0.000 2.356 955 N HA -0.236 4.567 4.740 0.104 0.000 0.252 955 N C 0.245 175.795 175.510 0.067 0.000 1.241 955 N CA 1.301 54.424 53.050 0.122 0.000 0.861 955 N CB 1.746 40.346 38.487 0.188 0.000 1.075 955 N HN -0.461 8.320 8.380 0.153 -0.309 0.461 956 R N 6.541 127.058 120.500 0.028 0.000 2.066 956 R HA -0.362 3.959 4.340 -0.033 0.000 0.232 956 R C 1.809 178.050 176.300 -0.098 0.000 1.131 956 R CA 3.797 59.882 56.100 -0.026 0.000 0.955 956 R CB 0.167 30.460 30.300 -0.011 0.000 0.851 956 R HN 0.647 8.943 8.270 0.042 0.000 0.432 957 E N -1.010 119.142 120.200 -0.080 0.000 2.072 957 E HA -0.358 3.860 4.350 -0.220 0.000 0.191 957 E C 1.978 178.367 176.600 -0.351 0.000 0.985 957 E CA 2.534 58.833 56.400 -0.170 0.000 0.801 957 E CB -0.858 28.845 29.700 0.005 0.000 0.750 957 E HN -0.431 8.008 8.360 -0.021 -0.092 0.452 958 Y N 2.320 122.354 120.300 -0.444 0.000 2.128 958 Y HA -0.496 3.685 4.550 -0.614 0.000 0.284 958 Y C 1.604 177.243 175.900 -0.436 0.000 1.154 958 Y CA 3.299 61.042 58.100 -0.595 0.000 1.149 958 Y CB -0.012 37.951 38.460 -0.828 0.000 0.976 958 Y HN -0.400 8.069 8.280 -0.168 -0.289 0.505 959 K N -2.201 117.919 120.400 -0.466 0.000 2.057 959 K HA -0.494 3.433 4.320 -0.655 0.000 0.207 959 K C 2.556 178.865 176.600 -0.484 0.000 1.049 959 K CA 3.860 59.859 56.287 -0.479 0.000 0.931 959 K CB -0.369 32.018 32.500 -0.188 0.000 0.714 959 K HN -0.283 7.844 8.250 -0.206 0.000 0.440 960 S N -0.154 115.285 115.700 -0.435 0.000 2.368 960 S HA -0.330 3.943 4.470 -0.328 0.000 0.225 960 S C 1.938 176.192 174.600 -0.576 0.000 1.030 960 S CA 3.425 61.370 58.200 -0.425 0.000 0.999 960 S CB 0.082 63.055 63.200 -0.379 0.000 0.844 960 S HN -0.630 7.444 8.310 -0.392 0.000 0.459 961 V N 0.867 120.279 119.914 -0.837 0.000 2.453 961 V HA -0.480 3.046 4.120 -0.989 0.000 0.247 961 V C 1.616 177.333 176.094 -0.628 0.000 1.048 961 V CA 3.616 65.338 62.300 -0.963 0.000 1.049 961 V CB -0.333 30.597 31.823 -1.488 0.000 0.672 961 V HN -0.447 7.211 8.190 -0.887 0.000 0.457 962 K N 0.984 120.978 120.400 -0.677 0.000 2.103 962 K HA -0.352 3.702 4.320 -0.442 0.000 0.207 962 K C 2.287 178.681 176.600 -0.344 0.000 1.048 962 K CA 3.470 59.437 56.287 -0.533 0.000 0.930 962 K CB -0.330 31.710 32.500 -0.766 0.000 0.716 962 K HN 0.018 7.771 8.250 -0.828 0.000 0.444 963 E N -1.517 118.486 120.200 -0.328 0.000 2.347 963 E HA -0.131 4.109 4.350 -0.184 0.000 0.196 963 E C 1.430 177.925 176.600 -0.175 0.000 1.008 963 E CA 1.970 58.240 56.400 -0.217 0.000 0.852 963 E CB -0.189 29.394 29.700 -0.196 0.000 0.783 963 E HN -0.552 7.564 8.360 -0.383 0.014 0.505 964 R N -2.730 117.650 120.500 -0.200 0.000 2.310 964 R HA 0.038 4.317 4.340 -0.102 0.000 0.202 964 R C 0.399 176.625 176.300 -0.123 0.000 0.933 964 R CA -0.069 55.953 56.100 -0.129 0.000 1.054 964 R CB 0.299 30.549 30.300 -0.083 0.000 0.985 964 R HN -0.659 7.293 8.270 -0.262 0.160 0.489 965 G N -1.303 107.402 108.800 -0.158 0.000 2.148 965 G HA2 -0.416 3.454 3.960 -0.151 0.000 0.254 965 G HA3 -0.416 3.461 3.960 -0.138 0.000 0.254 965 G C -0.180 174.588 174.900 -0.220 0.000 0.981 965 G CA 0.489 45.494 45.100 -0.159 0.000 0.670 965 G HN -0.515 7.556 8.290 -0.182 0.110 0.528 966 V N 0.241 120.032 119.914 -0.204 0.000 2.811 966 V HA -0.278 3.654 4.120 -0.314 0.000 0.302 966 V C 0.087 176.018 176.094 -0.270 0.000 1.063 966 V CA 0.508 62.668 62.300 -0.233 0.000 1.088 966 V CB 0.630 32.434 31.823 -0.032 0.000 0.982 966 V HN -0.773 7.212 8.190 -0.176 0.099 0.485 967 H N 5.109 124.082 119.070 -0.163 0.000 2.929 967 H HA -0.072 4.392 4.556 -0.153 0.000 0.317 967 H C -0.827 174.461 175.328 -0.067 0.000 1.031 967 H CA 0.785 56.700 56.048 -0.222 0.000 1.466 967 H CB 0.069 29.472 29.762 -0.598 0.000 1.482 967 H HN -0.381 7.516 8.280 -0.638 0.000 0.561 968 I N 4.279 124.936 120.570 0.145 0.000 2.382 968 I HA 0.571 5.127 4.170 0.329 -0.189 0.286 968 I C -1.082 175.183 176.117 0.246 0.000 1.002 968 I CA -0.953 60.512 61.300 0.275 0.000 1.135 968 I CB 0.990 39.198 38.000 0.347 0.000 1.288 968 I HN 0.341 8.635 8.210 0.140 0.000 0.448 969 V N 1.402 121.436 119.914 0.200 0.000 2.876 969 V HA 0.954 5.380 4.120 0.187 -0.194 0.312 969 V C -0.681 175.547 176.094 0.224 0.000 1.085 969 V CA -3.534 58.857 62.300 0.153 0.000 0.945 969 V CB 3.831 35.592 31.823 -0.104 0.000 1.017 969 V HN 0.375 8.689 8.190 0.207 0.000 0.428 970 S N 1.302 117.168 115.700 0.276 0.000 2.566 970 S HA -0.156 4.695 4.470 0.217 -0.251 0.280 970 S C 1.751 176.468 174.600 0.196 0.000 1.343 970 S CA 0.207 58.572 58.200 0.274 0.000 1.036 970 S CB 1.190 64.666 63.200 0.461 0.000 0.866 970 S HN 0.053 8.547 8.310 0.307 0.000 0.526 971 E N 6.758 126.996 120.200 0.063 0.000 2.171 971 E HA -0.404 3.942 4.350 -0.007 0.000 0.197 971 E C 1.638 178.171 176.600 -0.111 0.000 0.997 971 E CA 3.062 59.424 56.400 -0.063 0.000 0.810 971 E CB -0.494 29.091 29.700 -0.191 0.000 0.738 971 E HN 0.290 8.895 8.360 0.035 -0.224 0.467 972 H N -0.627 118.528 119.070 0.141 0.000 2.521 972 H HA -0.130 4.464 4.556 0.063 0.000 0.286 972 H C 1.726 176.881 175.328 -0.287 0.000 1.034 972 H CA 2.786 58.890 56.048 0.092 0.000 1.278 972 H CB -0.434 29.583 29.762 0.425 0.000 1.386 972 H HN -0.323 8.016 8.280 0.142 0.026 0.567 973 W N 1.627 122.623 121.300 -0.507 0.000 2.355 973 W HA -0.337 3.275 4.660 -1.747 0.000 0.309 973 W C 0.799 177.048 176.519 -0.449 0.000 1.206 973 W CA 5.411 62.233 57.345 -0.872 0.000 1.284 973 W CB -0.425 28.793 29.460 -0.402 0.000 1.145 973 W HN -0.128 7.979 8.180 0.085 0.125 0.502 974 L N -2.509 118.577 121.223 -0.229 0.000 2.027 974 L HA -0.487 3.473 4.340 -0.633 0.000 0.206 974 L C 2.137 178.813 176.870 -0.324 0.000 1.074 974 L CA 3.129 57.747 54.840 -0.369 0.000 0.745 974 L CB -0.304 41.665 42.059 -0.150 0.000 0.898 974 L HN -0.780 7.459 8.230 0.016 0.000 0.433 975 L N -1.603 119.494 121.223 -0.209 0.000 2.046 975 L HA -0.507 3.756 4.340 -0.129 0.000 0.208 975 L C 2.334 179.122 176.870 -0.136 0.000 1.077 975 L CA 3.326 58.088 54.840 -0.130 0.000 0.747 975 L CB -0.558 41.474 42.059 -0.045 0.000 0.896 975 L HN -0.603 7.521 8.230 -0.176 0.000 0.432 976 D N -1.630 118.663 120.400 -0.179 0.000 2.194 976 D HA -0.098 4.511 4.640 -0.052 0.000 0.204 976 D C 2.192 178.361 176.300 -0.220 0.000 0.964 976 D CA 2.974 56.894 54.000 -0.134 0.000 0.846 976 D CB -0.580 40.187 40.800 -0.054 0.000 0.962 976 D HN -0.071 8.159 8.370 -0.234 0.000 0.490 977 C N 0.552 119.601 119.300 -0.418 0.000 2.413 977 C HA -0.298 4.065 4.460 -0.324 -0.097 0.276 977 C C 1.978 176.807 174.990 -0.269 0.000 1.248 977 C CA 4.930 63.696 59.018 -0.421 0.000 1.742 977 C CB -0.487 26.809 27.740 -0.739 0.000 2.017 977 C HN -0.091 7.797 8.230 -0.570 0.000 0.481 978 A N -1.325 121.345 122.820 -0.250 0.000 1.898 978 A HA -0.345 3.880 4.320 -0.160 0.000 0.216 978 A C 1.318 178.838 177.584 -0.106 0.000 1.181 978 A CA 3.087 55.026 52.037 -0.163 0.000 0.620 978 A CB -0.675 18.235 19.000 -0.149 0.000 0.819 978 A HN -0.135 7.845 8.150 -0.284 0.000 0.442 979 Q N -2.098 117.648 119.800 -0.090 0.000 2.084 979 Q HA -0.302 4.014 4.340 -0.041 0.000 0.202 979 Q C 2.866 178.841 176.000 -0.042 0.000 0.978 979 Q CA 2.636 58.410 55.803 -0.049 0.000 0.844 979 Q CB -0.235 28.489 28.738 -0.023 0.000 0.898 979 Q HN -0.500 7.709 8.270 -0.102 0.000 0.426 980 E N -1.857 118.312 120.200 -0.052 0.000 2.474 980 E HA -0.049 4.289 4.350 -0.019 0.000 0.194 980 E C 0.132 176.708 176.600 -0.040 0.000 1.041 980 E CA -0.572 55.809 56.400 -0.033 0.000 0.874 980 E CB -0.077 29.610 29.700 -0.022 0.000 0.914 980 E HN -0.360 7.956 8.360 -0.072 0.000 0.498 981 C N -0.226 119.036 119.300 -0.064 0.000 3.899 981 C HA -0.515 3.944 4.460 -0.084 -0.050 0.297 981 C C -1.862 173.100 174.990 -0.047 0.000 1.371 981 C CA 0.898 59.878 59.018 -0.063 0.000 2.088 981 C CB -1.797 25.917 27.740 -0.043 0.000 1.346 981 C HN -0.254 7.765 8.230 -0.079 0.163 0.658 982 K N -1.226 119.138 120.400 -0.060 0.000 2.536 982 K HA 0.129 4.458 4.320 0.014 0.000 0.269 982 K C -1.769 174.829 176.600 -0.004 0.000 0.965 982 K CA -1.734 54.547 56.287 -0.008 0.000 0.860 982 K CB 3.169 35.676 32.500 0.013 0.000 1.423 982 K HN -0.688 7.504 8.250 -0.097 0.000 0.438 983 H N 3.545 122.587 119.070 -0.047 0.000 3.067 983 H HA -0.082 4.413 4.556 -0.101 0.000 0.265 983 H C -0.250 175.117 175.328 0.065 0.000 1.234 983 H CA -0.660 55.382 56.048 -0.010 0.000 1.452 983 H CB -0.706 29.099 29.762 0.072 0.000 1.527 983 H HN 0.333 8.729 8.280 0.192 0.000 0.486 984 L N 7.903 129.289 121.223 0.272 0.000 2.418 984 L HA 0.381 4.842 4.340 0.201 0.000 0.265 984 L C -1.514 175.654 176.870 0.497 0.000 1.143 984 L CA -2.359 52.652 54.840 0.285 0.000 0.809 984 L CB 0.015 42.207 42.059 0.222 0.000 1.124 984 L HN -0.408 7.882 8.230 0.100 0.000 0.456 985 P HA 0.089 4.607 4.420 0.163 0.000 0.271 985 P C 0.173 177.680 177.300 0.344 0.000 1.216 985 P CA -0.456 62.791 63.100 0.244 0.000 0.771 985 P CB 0.691 32.463 31.700 0.120 0.000 0.864 986 E N 4.277 124.567 120.200 0.149 0.000 2.110 986 E HA -0.374 3.856 4.350 -0.200 0.000 0.193 986 E C 2.088 178.716 176.600 0.046 0.000 0.988 986 E CA 3.658 60.019 56.400 -0.065 0.000 0.804 986 E CB -0.396 29.127 29.700 -0.296 0.000 0.745 986 E HN 0.541 8.951 8.360 0.084 0.000 0.458 987 S N -2.536 113.191 115.700 0.046 0.000 2.474 987 S HA -0.213 4.281 4.470 0.041 0.000 0.235 987 S C 0.772 175.374 174.600 0.003 0.000 0.997 987 S CA 2.562 60.783 58.200 0.035 0.000 0.949 987 S CB -0.534 62.682 63.200 0.026 0.000 0.766 987 S HN 0.288 8.606 8.310 0.041 0.017 0.517 988 L N -1.054 120.157 121.223 -0.021 0.000 2.552 988 L HA -0.139 4.071 4.340 -0.216 0.000 0.227 988 L C -0.067 176.439 176.870 -0.606 0.000 1.146 988 L CA 1.400 56.071 54.840 -0.281 0.000 0.858 988 L CB 0.627 42.478 42.059 -0.348 0.000 0.969 988 L HN -0.743 7.500 8.230 0.064 0.025 0.451 989 Y N -3.640 116.610 120.300 -0.083 0.000 2.473 989 Y HA 0.369 4.712 4.550 -0.344 0.000 0.345 989 Y C -2.073 173.839 175.900 0.020 0.000 0.932 989 Y CA -3.251 54.770 58.100 -0.132 0.000 1.124 989 Y CB -0.448 38.007 38.460 -0.009 0.000 1.162 989 Y HN -0.444 7.725 8.280 0.092 0.166 0.629 990 P HA 0.176 4.721 4.420 0.209 0.000 0.271 990 P C 1.021 178.431 177.300 0.183 0.000 1.244 990 P CA -0.518 62.676 63.100 0.157 0.000 0.793 990 P CB 1.093 32.825 31.700 0.053 0.000 0.984 991 H N -3.268 115.917 119.070 0.192 0.000 2.545 991 H HA -0.254 4.509 4.556 0.146 -0.119 0.282 991 H C 1.277 176.644 175.328 0.065 0.000 1.020 991 H CA 2.695 58.830 56.048 0.145 0.000 1.243 991 H CB -0.795 29.102 29.762 0.223 0.000 1.377 991 H HN 0.591 9.132 8.280 0.436 0.000 0.581 992 T N -5.563 108.750 114.554 -0.403 0.000 3.129 992 T HA -0.111 4.111 4.350 -0.215 0.000 0.251 992 T C -0.523 174.154 174.700 -0.038 0.000 1.117 992 T CA -0.357 61.599 62.100 -0.241 0.000 1.034 992 T CB -0.229 68.458 68.868 -0.301 0.000 0.968 992 T HN -0.589 7.298 8.240 -0.514 0.045 0.526 993 Y N 3.222 123.491 120.300 -0.050 0.000 2.480 993 Y HA -0.209 4.316 4.550 -0.040 0.000 0.341 993 Y C -1.640 174.301 175.900 0.068 0.000 1.031 993 Y CA 1.281 59.383 58.100 0.005 0.000 1.295 993 Y CB 0.592 39.090 38.460 0.063 0.000 1.162 993 Y HN -0.575 7.679 8.280 0.214 0.154 0.523 994 N N 4.470 123.018 118.700 -0.252 0.000 2.205 994 N HA 0.041 4.841 4.740 0.100 0.000 0.201 994 N C -0.730 174.610 175.510 -0.283 0.000 1.128 994 N CA 0.076 53.058 53.050 -0.114 0.000 0.867 994 N CB 1.947 40.367 38.487 -0.111 0.000 0.996 994 N HN 0.259 8.375 8.380 -0.440 0.000 0.503 995 G N -1.196 107.086 108.800 -0.862 0.000 2.359 995 G HA2 -0.159 3.115 3.960 -1.143 0.000 0.303 995 G HA3 -0.159 3.474 3.960 -0.545 0.000 0.303 995 G C -2.400 172.038 174.900 -0.770 0.000 1.293 995 G CA -0.481 44.104 45.100 -0.859 0.000 0.964 995 G HN -0.505 6.970 8.290 -1.358 0.000 0.531 996 S N 0.000 115.487 115.700 -0.355 0.000 2.498 996 S HA 0.000 4.327 4.470 -0.239 0.000 0.327 996 S CA 0.000 58.089 58.200 -0.185 0.000 1.107 996 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 996 S HN 0.000 8.152 8.310 -0.264 0.000 0.517