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 1sjr_1_A DATA FIRST_RESID 40 DATA SEQUENCE MAGQSPVLRI IVENLFYPVT LDVLHQIFSK FGTVLKIITF TKNNQFQALL DATA SEQUENCE QYADPVSAQH AKLSLDGQNI YNACCTLRID FSKLTSLNVK YNNDKSRDYT DATA SEQUENCE RPDLPSGD 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 40 M HA 0.000 4.468 4.480 -0.020 0.000 0.227 40 M C 0.000 176.286 176.300 -0.024 0.000 1.140 40 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 40 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 41 A N 3.950 126.758 122.820 -0.019 0.000 3.076 41 A HA 0.027 4.332 4.320 -0.025 0.000 0.269 41 A C 0.710 178.279 177.584 -0.026 0.000 1.916 41 A CA -0.227 51.797 52.037 -0.021 0.000 1.492 41 A CB -1.538 17.455 19.000 -0.012 0.000 1.000 41 A HN 0.226 8.368 8.150 -0.014 0.000 0.615 42 G N 1.492 110.267 108.800 -0.042 0.000 2.624 42 G HA2 -0.423 3.515 3.960 -0.037 0.000 0.221 42 G HA3 -0.423 3.490 3.960 -0.078 0.000 0.221 42 G C -0.166 174.711 174.900 -0.038 0.000 1.169 42 G CA 0.708 45.778 45.100 -0.050 0.000 0.771 42 G HN 0.361 8.560 8.290 -0.047 0.063 0.598 43 Q N -1.795 117.979 119.800 -0.044 0.000 2.417 43 Q HA -0.351 3.981 4.340 -0.013 0.000 0.350 43 Q C -1.558 174.450 176.000 0.013 0.000 1.364 43 Q CA 0.283 56.078 55.803 -0.012 0.000 1.024 43 Q CB -1.038 27.702 28.738 0.004 0.000 1.235 43 Q HN 0.288 8.524 8.270 -0.061 -0.003 0.388 44 S N 0.054 115.756 115.700 0.004 0.000 2.622 44 S HA 0.241 4.753 4.470 0.069 0.000 0.283 44 S C -2.160 172.539 174.600 0.164 0.000 1.197 44 S CA -2.657 55.578 58.200 0.058 0.000 1.146 44 S CB 1.082 64.299 63.200 0.030 0.000 1.007 44 S HN -0.234 8.042 8.310 -0.058 0.000 0.478 45 P HA 0.050 4.772 4.420 0.504 0.000 0.260 45 P C -2.411 175.048 177.300 0.265 0.000 1.651 45 P CA -0.188 63.114 63.100 0.336 0.000 1.139 45 P CB -0.858 31.022 31.700 0.300 0.000 1.756 46 V N 3.568 123.663 119.914 0.302 0.000 2.509 46 V HA 0.347 4.641 4.120 0.035 -0.153 0.289 46 V C -1.653 174.474 176.094 0.056 0.000 1.026 46 V CA -0.462 61.917 62.300 0.133 0.000 0.872 46 V CB 2.153 34.051 31.823 0.125 0.000 1.017 46 V HN -0.231 8.279 8.190 0.533 0.000 0.436 47 L N 6.724 127.850 121.223 -0.163 0.000 2.331 47 L HA 0.576 4.925 4.340 -0.238 -0.153 0.275 47 L C -1.783 174.929 176.870 -0.263 0.000 1.022 47 L CA -1.597 53.078 54.840 -0.275 0.000 0.812 47 L CB 2.728 44.559 42.059 -0.380 0.000 1.257 47 L HN 0.207 8.300 8.230 -0.228 0.000 0.435 48 R N 1.757 122.154 120.500 -0.172 0.000 2.388 48 R HA 0.364 4.599 4.340 -0.173 0.000 0.314 48 R C -0.993 175.244 176.300 -0.106 0.000 0.959 48 R CA -1.189 54.835 56.100 -0.127 0.000 0.851 48 R CB 2.163 32.449 30.300 -0.025 0.000 1.168 48 R HN 0.779 8.849 8.270 -0.141 0.116 0.472 49 I N 7.042 127.534 120.570 -0.131 0.000 2.532 49 I HA 0.371 4.763 4.170 0.024 -0.207 0.292 49 I C -0.711 175.393 176.117 -0.022 0.000 1.014 49 I CA -0.170 61.115 61.300 -0.025 0.000 1.340 49 I CB 1.589 39.617 38.000 0.047 0.000 1.422 49 I HN 0.917 8.913 8.210 -0.201 0.094 0.528 50 I N 4.549 125.142 120.570 0.039 0.000 2.503 50 I HA 0.341 4.663 4.170 0.029 -0.135 0.282 50 I C -0.565 175.615 176.117 0.105 0.000 1.059 50 I CA -0.947 60.385 61.300 0.053 0.000 1.081 50 I CB 2.397 40.421 38.000 0.040 0.000 1.210 50 I HN 0.412 8.641 8.210 0.060 0.018 0.450 51 V N 9.376 129.397 119.914 0.178 0.000 2.686 51 V HA 0.185 4.591 4.120 0.113 -0.218 0.295 51 V C -0.597 175.567 176.094 0.117 0.000 1.055 51 V CA 0.488 62.878 62.300 0.150 0.000 1.050 51 V CB 0.790 32.699 31.823 0.143 0.000 0.984 51 V HN -0.009 8.334 8.190 0.254 0.000 0.482 52 E N 5.477 125.726 120.200 0.082 0.000 2.266 52 E HA 0.279 4.677 4.350 0.081 0.000 0.268 52 E C -1.527 175.114 176.600 0.069 0.000 0.879 52 E CA -1.799 54.644 56.400 0.072 0.000 0.762 52 E CB 3.653 33.387 29.700 0.057 0.000 1.199 52 E HN 0.496 8.802 8.360 0.072 0.097 0.422 53 N N -0.154 118.593 118.700 0.078 0.000 2.623 53 N HA -0.365 4.433 4.740 0.097 0.000 0.271 53 N C -1.088 174.512 175.510 0.149 0.000 1.206 53 N CA 0.203 53.317 53.050 0.106 0.000 0.666 53 N CB -0.703 37.842 38.487 0.097 0.000 0.887 53 N HN 0.265 8.689 8.380 0.074 0.000 0.554 54 L N -0.490 120.793 121.223 0.100 0.000 2.615 54 L HA -0.140 4.227 4.340 0.045 0.000 0.284 54 L C -0.123 176.813 176.870 0.110 0.000 1.237 54 L CA 1.424 56.302 54.840 0.063 0.000 0.905 54 L CB -0.067 41.995 42.059 0.006 0.000 1.149 54 L HN -0.004 8.272 8.230 0.076 0.000 0.499 55 F N 5.542 125.414 119.950 -0.130 0.000 1.855 55 F HA 0.227 4.607 4.527 -0.246 0.000 0.228 55 F C -0.487 175.091 175.800 -0.370 0.000 1.236 55 F CA 0.349 58.212 58.000 -0.228 0.000 1.308 55 F CB 1.413 40.322 39.000 -0.152 0.000 1.877 55 F HN 0.007 8.365 8.300 0.097 0.000 0.272 56 Y N -0.412 119.894 120.300 0.010 0.000 2.420 56 Y HA 0.406 4.881 4.550 -0.124 0.000 0.334 56 Y C -1.667 174.176 175.900 -0.094 0.000 1.094 56 Y CA -2.595 55.424 58.100 -0.135 0.000 1.126 56 Y CB 0.409 38.618 38.460 -0.419 0.000 1.217 56 Y HN -0.485 7.937 8.280 0.237 0.000 0.462 57 P HA 0.092 4.495 4.420 -0.028 0.000 0.270 57 P C -1.526 175.819 177.300 0.076 0.000 1.242 57 P CA 0.181 63.308 63.100 0.045 0.000 0.768 57 P CB -0.390 31.347 31.700 0.062 0.000 0.820 58 V N 0.394 120.285 119.914 -0.039 0.000 3.302 58 V HA 0.446 4.636 4.120 0.117 0.000 0.316 58 V C -0.135 176.013 176.094 0.090 0.000 1.111 58 V CA -1.224 61.081 62.300 0.008 0.000 1.029 58 V CB 0.952 32.692 31.823 -0.138 0.000 1.170 58 V HN -0.050 8.023 8.190 -0.195 0.000 0.452 59 T N -2.021 112.629 114.554 0.161 0.000 2.661 59 T HA 0.144 4.656 4.350 0.270 0.000 0.305 59 T C -0.977 173.851 174.700 0.213 0.000 1.441 59 T CA -0.808 61.417 62.100 0.208 0.000 0.999 59 T CB 1.440 70.397 68.868 0.148 0.000 1.650 59 T HN -0.400 7.924 8.240 0.140 0.000 0.489 60 L N 0.927 122.260 121.223 0.184 0.000 2.023 60 L HA -0.219 4.234 4.340 0.189 0.000 0.205 60 L C 1.588 178.594 176.870 0.227 0.000 1.073 60 L CA 3.931 58.883 54.840 0.185 0.000 0.745 60 L CB 0.197 42.337 42.059 0.135 0.000 0.900 60 L HN 0.502 8.830 8.230 0.163 0.000 0.435 61 D N -1.697 118.824 120.400 0.201 0.000 2.254 61 D HA -0.310 4.497 4.640 0.280 0.000 0.201 61 D C 2.127 178.528 176.300 0.168 0.000 0.998 61 D CA 3.427 57.551 54.000 0.206 0.000 0.885 61 D CB -0.341 40.546 40.800 0.145 0.000 0.915 61 D HN -0.360 8.111 8.370 0.169 0.000 0.460 62 V N -1.523 118.474 119.914 0.138 0.000 2.300 62 V HA -0.244 3.901 4.120 0.042 0.000 0.241 62 V C 1.729 177.890 176.094 0.112 0.000 1.034 62 V CA 3.218 65.567 62.300 0.082 0.000 1.021 62 V CB 0.186 32.039 31.823 0.049 0.000 0.662 62 V HN -0.617 7.620 8.190 0.149 0.043 0.458 63 L N -1.720 119.606 121.223 0.172 0.000 2.129 63 L HA -0.401 4.070 4.340 0.219 0.000 0.212 63 L C 1.270 178.307 176.870 0.278 0.000 1.087 63 L CA 3.832 58.807 54.840 0.225 0.000 0.757 63 L CB -0.806 41.384 42.059 0.218 0.000 0.896 63 L HN -0.741 7.597 8.230 0.179 0.000 0.434 64 H N -0.024 119.141 119.070 0.158 0.000 2.261 64 H HA -0.468 4.181 4.556 0.156 0.000 0.301 64 H C 1.819 177.177 175.328 0.050 0.000 1.067 64 H CA 3.984 60.101 56.048 0.116 0.000 1.297 64 H CB 0.591 30.406 29.762 0.088 0.000 1.377 64 H HN 0.487 8.948 8.280 0.334 0.020 0.492 65 Q N -1.557 118.105 119.800 -0.230 0.000 2.308 65 Q HA -0.315 3.716 4.340 -0.515 0.000 0.209 65 Q C 1.943 177.858 176.000 -0.141 0.000 0.985 65 Q CA 2.579 58.208 55.803 -0.289 0.000 0.881 65 Q CB -0.190 28.463 28.738 -0.142 0.000 0.917 65 Q HN -0.601 7.664 8.270 -0.009 0.000 0.443 66 I N -0.917 119.641 120.570 -0.020 0.000 2.185 66 I HA -0.334 3.813 4.170 -0.038 0.000 0.235 66 I C 1.941 178.102 176.117 0.074 0.000 1.069 66 I CA 3.394 64.703 61.300 0.014 0.000 1.354 66 I CB 0.505 38.535 38.000 0.051 0.000 1.093 66 I HN -0.505 7.558 8.210 0.033 0.167 0.411 67 F N -0.663 119.342 119.950 0.091 0.000 2.546 67 F HA -0.180 4.571 4.527 0.373 0.000 0.298 67 F C 2.424 178.382 175.800 0.264 0.000 1.120 67 F CA 2.833 60.946 58.000 0.188 0.000 1.456 67 F CB -0.059 38.902 39.000 -0.065 0.000 1.088 67 F HN -0.228 8.320 8.300 0.414 0.000 0.572 68 S N -0.547 115.263 115.700 0.183 0.000 2.607 68 S HA -0.043 4.771 4.470 0.215 -0.215 0.224 68 S C 0.695 175.312 174.600 0.028 0.000 0.969 68 S CA 1.311 59.541 58.200 0.050 0.000 0.927 68 S CB -0.271 62.706 63.200 -0.371 0.000 0.772 68 S HN 0.285 8.576 8.310 0.069 0.060 0.533 69 K N 0.695 121.113 120.400 0.031 0.000 2.121 69 K HA -0.095 4.136 4.320 -0.149 0.000 0.203 69 K C 1.886 178.379 176.600 -0.178 0.000 1.041 69 K CA 2.015 58.213 56.287 -0.147 0.000 0.969 69 K CB 0.324 32.638 32.500 -0.309 0.000 0.799 69 K HN -0.482 7.643 8.250 0.116 0.195 0.456 70 F N -2.781 117.174 119.950 0.008 0.000 2.699 70 F HA -0.199 4.282 4.527 -0.078 0.000 0.298 70 F C -0.847 174.831 175.800 -0.202 0.000 1.154 70 F CA 1.263 59.227 58.000 -0.061 0.000 1.457 70 F CB 0.607 39.593 39.000 -0.023 0.000 1.106 70 F HN -0.436 8.057 8.300 0.322 0.000 0.585 71 G N -5.967 102.872 108.800 0.064 0.000 2.338 71 G HA2 -0.012 3.900 3.960 -0.080 0.000 0.295 71 G HA3 -0.012 3.631 3.960 -0.529 0.000 0.295 71 G C -2.645 172.422 174.900 0.278 0.000 1.461 71 G CA -0.353 44.702 45.100 -0.076 0.000 0.817 71 G HN -0.972 7.470 8.290 0.239 -0.008 0.556 72 T N 2.075 116.754 114.554 0.209 0.000 2.870 72 T HA -0.169 4.299 4.350 0.197 0.000 0.300 72 T C -0.829 174.112 174.700 0.401 0.000 0.989 72 T CA 1.035 63.284 62.100 0.249 0.000 1.139 72 T CB 0.549 69.509 68.868 0.153 0.000 0.920 72 T HN 0.106 8.402 8.240 0.093 0.000 0.537 73 V N 6.524 126.636 119.914 0.329 0.000 2.320 73 V HA 0.032 4.425 4.120 0.239 -0.130 0.265 73 V C 0.229 176.506 176.094 0.305 0.000 1.048 73 V CA -1.085 61.391 62.300 0.293 0.000 0.865 73 V CB -0.917 31.103 31.823 0.329 0.000 1.043 73 V HN 0.266 8.617 8.190 0.269 0.000 0.474 74 L N 7.604 128.962 121.223 0.224 0.000 1.994 74 L HA -0.195 4.258 4.340 0.189 0.000 0.208 74 L C 0.223 177.187 176.870 0.157 0.000 1.071 74 L CA 2.573 57.520 54.840 0.178 0.000 0.745 74 L CB -0.055 42.076 42.059 0.120 0.000 0.892 74 L HN 0.456 8.809 8.230 0.206 0.000 0.431 75 K N -7.353 113.107 120.400 0.100 0.000 2.469 75 K HA 0.453 4.859 4.320 -0.126 -0.162 0.268 75 K C -1.635 174.950 176.600 -0.026 0.000 1.027 75 K CA -0.899 55.375 56.287 -0.023 0.000 0.893 75 K CB 4.742 37.212 32.500 -0.049 0.000 1.460 75 K HN -0.897 7.408 8.250 0.091 0.000 0.449 76 I N -2.827 117.670 120.570 -0.121 0.000 3.004 76 I HA 0.693 4.972 4.170 -0.071 -0.151 0.305 76 I C -2.019 174.048 176.117 -0.084 0.000 1.312 76 I CA -1.057 60.197 61.300 -0.077 0.000 0.992 76 I CB 5.091 43.099 38.000 0.014 0.000 1.282 76 I HN 0.718 8.709 8.210 -0.208 0.094 0.449 77 I N -0.831 119.704 120.570 -0.059 0.000 2.918 77 I HA 0.528 4.785 4.170 -0.026 -0.102 0.301 77 I C -1.773 174.285 176.117 -0.099 0.000 1.312 77 I CA -0.923 60.363 61.300 -0.023 0.000 1.007 77 I CB 4.530 42.571 38.000 0.070 0.000 1.281 77 I HN 0.928 9.004 8.210 -0.078 0.087 0.440 78 T N -0.447 114.045 114.554 -0.103 0.000 2.916 78 T HA 0.872 5.015 4.350 -0.672 -0.197 0.305 78 T C -1.173 173.385 174.700 -0.237 0.000 1.119 78 T CA -1.905 59.967 62.100 -0.381 0.000 1.008 78 T CB 3.226 71.882 68.868 -0.353 0.000 1.129 78 T HN 0.624 8.860 8.240 -0.005 0.000 0.480 79 F N -2.693 117.032 119.950 -0.375 0.000 2.926 79 F HA 0.419 4.819 4.527 -0.212 0.000 0.321 79 F C -2.972 172.662 175.800 -0.277 0.000 1.168 79 F CA -1.026 56.819 58.000 -0.259 0.000 0.890 79 F CB 2.120 41.024 39.000 -0.160 0.000 1.357 79 F HN 0.661 8.230 8.300 -1.218 0.000 0.468 80 T N -1.654 113.001 114.554 0.169 0.000 2.985 80 T HA 0.319 4.895 4.350 0.057 -0.192 0.315 80 T C -1.009 173.791 174.700 0.166 0.000 1.001 80 T CA -0.836 61.333 62.100 0.116 0.000 1.016 80 T CB 0.971 69.894 68.868 0.090 0.000 0.993 80 T HN -0.019 8.360 8.240 0.232 0.000 0.454 81 K N 7.168 127.682 120.400 0.191 0.000 2.219 81 K HA -0.106 4.267 4.320 0.088 0.000 0.280 81 K C -0.597 176.051 176.600 0.081 0.000 1.104 81 K CA 0.051 56.412 56.287 0.124 0.000 0.925 81 K CB -0.222 32.359 32.500 0.136 0.000 1.261 81 K HN 0.035 8.410 8.250 0.207 0.000 0.445 82 N N 5.670 124.405 118.700 0.059 0.000 2.740 82 N HA -0.281 4.482 4.740 0.037 0.000 0.248 82 N C -1.024 174.519 175.510 0.055 0.000 1.062 82 N CA 0.956 54.033 53.050 0.046 0.000 0.704 82 N CB -1.406 37.102 38.487 0.036 0.000 0.968 82 N HN 0.549 8.960 8.380 0.052 0.000 0.547 83 N N -4.550 114.192 118.700 0.070 0.000 3.006 83 N HA -0.351 4.442 4.740 0.088 0.000 0.246 83 N C -2.004 173.564 175.510 0.097 0.000 1.128 83 N CA 1.181 54.279 53.050 0.079 0.000 0.697 83 N CB -0.323 38.199 38.487 0.058 0.000 1.057 83 N HN 0.186 8.603 8.380 0.074 0.008 0.557 84 Q N -2.014 117.852 119.800 0.111 0.000 2.490 84 Q HA 0.202 4.617 4.340 0.126 0.000 0.255 84 Q C -1.209 174.861 176.000 0.117 0.000 0.997 84 Q CA -1.547 54.327 55.803 0.119 0.000 0.709 84 Q CB 1.509 30.308 28.738 0.102 0.000 1.255 84 Q HN -0.348 8.058 8.270 0.109 -0.070 0.486 85 F N 7.406 127.356 119.950 -0.001 0.000 2.571 85 F HA -0.029 4.620 4.527 -0.067 -0.162 0.384 85 F C -1.079 174.637 175.800 -0.140 0.000 1.058 85 F CA 1.448 59.415 58.000 -0.056 0.000 1.200 85 F CB 0.673 39.662 39.000 -0.019 0.000 1.077 85 F HN 0.642 9.116 8.300 0.290 0.000 0.558 86 Q N 7.117 126.516 119.800 -0.669 0.000 2.271 86 Q HA 0.534 4.821 4.340 -0.313 -0.135 0.268 86 Q C -2.204 173.137 176.000 -1.099 0.000 1.021 86 Q CA -1.338 54.045 55.803 -0.700 0.000 0.802 86 Q CB 4.612 32.980 28.738 -0.617 0.000 1.282 86 Q HN 0.820 8.483 8.270 -1.012 0.000 0.431 87 A N 4.945 127.415 122.820 -0.582 0.000 2.335 87 A HA 0.906 5.027 4.320 -0.604 -0.163 0.304 87 A C -2.321 175.092 177.584 -0.286 0.000 1.118 87 A CA -1.575 50.194 52.037 -0.447 0.000 0.757 87 A CB 2.684 21.557 19.000 -0.211 0.000 1.188 87 A HN 0.859 8.709 8.150 -0.326 0.104 0.460 88 L N 2.674 123.767 121.223 -0.217 0.000 2.387 88 L HA 0.756 5.083 4.340 -0.204 -0.109 0.266 88 L C -0.816 175.943 176.870 -0.185 0.000 1.059 88 L CA -1.464 53.284 54.840 -0.154 0.000 0.801 88 L CB 1.683 43.737 42.059 -0.009 0.000 1.223 88 L HN 0.369 8.389 8.230 -0.204 0.088 0.456 89 L N -7.675 113.403 121.223 -0.243 0.000 2.775 89 L HA 0.616 4.983 4.340 -0.144 -0.113 0.263 89 L C -2.737 173.998 176.870 -0.225 0.000 1.017 89 L CA -0.513 54.177 54.840 -0.250 0.000 0.891 89 L CB 3.726 45.542 42.059 -0.404 0.000 1.482 89 L HN 0.590 8.672 8.230 -0.247 0.000 0.410 90 Q N -1.193 118.525 119.800 -0.137 0.000 2.330 90 Q HA 0.503 4.952 4.340 -0.042 -0.134 0.269 90 Q C -1.607 174.403 176.000 0.016 0.000 1.022 90 Q CA -1.442 54.335 55.803 -0.043 0.000 0.796 90 Q CB 3.942 32.694 28.738 0.023 0.000 1.271 90 Q HN -0.105 8.107 8.270 -0.096 0.000 0.450 91 Y N 5.994 126.339 120.300 0.074 0.000 2.340 91 Y HA 0.251 5.024 4.550 0.118 -0.152 0.327 91 Y C -0.070 175.886 175.900 0.092 0.000 1.321 91 Y CA -0.238 57.923 58.100 0.103 0.000 1.433 91 Y CB 1.835 40.367 38.460 0.120 0.000 1.373 91 Y HN 0.448 8.722 8.280 0.171 0.109 0.538 92 A N -0.992 122.022 122.820 0.324 0.000 2.195 92 A HA 0.015 4.427 4.320 0.154 0.000 0.210 92 A C -1.282 176.368 177.584 0.110 0.000 1.165 92 A CA 0.878 53.016 52.037 0.168 0.000 0.806 92 A CB 1.106 20.183 19.000 0.128 0.000 0.847 92 A HN 0.352 8.736 8.150 0.391 0.000 0.482 93 D N -3.880 116.581 120.400 0.102 0.000 2.886 93 D HA 0.300 4.983 4.640 0.071 0.000 0.216 93 D C -1.972 174.373 176.300 0.074 0.000 1.256 93 D CA -1.561 52.472 54.000 0.056 0.000 0.844 93 D CB 2.945 43.742 40.800 -0.005 0.000 1.669 93 D HN -0.785 7.622 8.370 0.138 0.046 0.513 94 P HA -0.154 4.438 4.420 0.287 0.000 0.217 94 P C 0.965 178.343 177.300 0.129 0.000 1.148 94 P CA 2.085 65.290 63.100 0.175 0.000 0.828 94 P CB 0.251 32.027 31.700 0.127 0.000 0.783 95 V N -3.383 116.542 119.914 0.019 0.000 2.392 95 V HA -0.342 3.767 4.120 -0.017 0.000 0.249 95 V C 1.960 177.933 176.094 -0.201 0.000 1.059 95 V CA 3.377 65.625 62.300 -0.086 0.000 1.051 95 V CB -0.527 31.209 31.823 -0.146 0.000 0.658 95 V HN 0.082 8.248 8.190 0.010 0.030 0.455 96 S N -0.315 115.251 115.700 -0.222 0.000 2.461 96 S HA -0.130 4.152 4.470 -0.313 0.000 0.228 96 S C 1.222 175.628 174.600 -0.324 0.000 1.005 96 S CA 3.078 61.038 58.200 -0.399 0.000 0.942 96 S CB -0.303 62.473 63.200 -0.707 0.000 0.776 96 S HN -0.391 7.705 8.310 -0.172 0.111 0.514 97 A N 1.895 124.723 122.820 0.015 0.000 1.903 97 A HA -0.044 4.666 4.320 0.650 0.000 0.213 97 A C 1.918 179.600 177.584 0.163 0.000 1.185 97 A CA 2.597 54.834 52.037 0.333 0.000 0.628 97 A CB -0.641 18.614 19.000 0.424 0.000 0.830 97 A HN -0.573 7.441 8.150 0.036 0.158 0.446 98 Q N -1.308 118.636 119.800 0.239 0.000 1.993 98 Q HA -0.404 4.090 4.340 0.258 0.000 0.202 98 Q C 2.553 178.676 176.000 0.205 0.000 0.984 98 Q CA 3.772 59.740 55.803 0.275 0.000 0.837 98 Q CB -0.115 28.839 28.738 0.360 0.000 0.902 98 Q HN 0.377 8.691 8.270 0.248 0.105 0.423 99 H N -1.242 117.829 119.070 0.001 0.000 2.321 99 H HA -0.283 4.255 4.556 -0.030 0.000 0.300 99 H C 1.895 177.098 175.328 -0.208 0.000 1.087 99 H CA 2.125 58.146 56.048 -0.044 0.000 1.319 99 H CB 0.083 29.855 29.762 0.018 0.000 1.379 99 H HN -0.673 7.869 8.280 0.436 0.000 0.501 100 A N -0.946 121.791 122.820 -0.138 0.000 1.873 100 A HA -0.454 2.869 4.320 -1.661 0.000 0.218 100 A C 1.315 178.617 177.584 -0.470 0.000 1.193 100 A CA 3.309 54.964 52.037 -0.636 0.000 0.629 100 A CB -0.875 18.080 19.000 -0.075 0.000 0.826 100 A HN -0.347 7.818 8.150 0.025 0.000 0.447 101 K N -1.513 118.800 120.400 -0.146 0.000 2.015 101 K HA -0.306 3.986 4.320 -0.048 0.000 0.216 101 K C 2.928 179.438 176.600 -0.151 0.000 1.052 101 K CA 3.023 59.241 56.287 -0.115 0.000 0.937 101 K CB -0.100 32.315 32.500 -0.143 0.000 0.719 101 K HN -0.358 7.759 8.250 -0.043 0.107 0.446 102 L N -2.935 118.209 121.223 -0.132 0.000 2.201 102 L HA -0.136 4.294 4.340 -0.083 -0.140 0.212 102 L C 2.456 179.235 176.870 -0.153 0.000 1.105 102 L CA 2.630 57.403 54.840 -0.111 0.000 0.775 102 L CB -0.073 41.936 42.059 -0.084 0.000 0.913 102 L HN -0.533 7.635 8.230 -0.104 0.000 0.440 103 S N -1.604 113.934 115.700 -0.270 0.000 2.515 103 S HA -0.093 4.309 4.470 -0.113 0.000 0.231 103 S C 0.123 174.550 174.600 -0.289 0.000 0.987 103 S CA 2.951 60.973 58.200 -0.297 0.000 0.936 103 S CB 0.579 63.400 63.200 -0.631 0.000 0.766 103 S HN 0.372 8.258 8.310 -0.326 0.229 0.528 104 L N -2.750 118.281 121.223 -0.319 0.000 3.429 104 L HA 0.264 4.514 4.340 -0.150 0.000 0.311 104 L C -2.093 174.705 176.870 -0.120 0.000 1.274 104 L CA -1.223 53.481 54.840 -0.227 0.000 1.037 104 L CB 1.317 43.150 42.059 -0.376 0.000 1.433 104 L HN -0.697 7.154 8.230 -0.322 0.186 0.614 105 D N 0.077 120.417 120.400 -0.100 0.000 2.346 105 D HA -0.082 4.539 4.640 -0.033 0.000 0.260 105 D C 0.776 177.058 176.300 -0.030 0.000 1.252 105 D CA 1.001 54.972 54.000 -0.050 0.000 0.895 105 D CB -0.481 40.291 40.800 -0.046 0.000 1.097 105 D HN -0.897 7.272 8.370 -0.125 0.126 0.489 106 G N 5.826 114.619 108.800 -0.012 0.000 2.246 106 G HA2 -0.380 3.582 3.960 0.004 0.000 0.273 106 G HA3 -0.380 3.577 3.960 -0.006 0.000 0.273 106 G C -0.477 174.417 174.900 -0.011 0.000 1.055 106 G CA 0.411 45.508 45.100 -0.006 0.000 0.851 106 G HN 0.030 8.318 8.290 -0.004 0.000 0.500 107 Q N -1.566 118.224 119.800 -0.016 0.000 2.286 107 Q HA 0.281 4.611 4.340 -0.017 0.000 0.250 107 Q C -1.015 174.981 176.000 -0.008 0.000 1.021 107 Q CA -1.714 54.077 55.803 -0.019 0.000 0.930 107 Q CB 3.306 32.024 28.738 -0.034 0.000 1.266 107 Q HN -0.711 7.549 8.270 -0.016 0.000 0.491 108 N N -1.852 116.842 118.700 -0.010 0.000 2.502 108 N HA 0.113 4.863 4.740 0.017 0.000 0.280 108 N C -0.195 175.309 175.510 -0.011 0.000 1.223 108 N CA -0.115 52.937 53.050 0.005 0.000 0.966 108 N CB 2.159 40.650 38.487 0.007 0.000 1.203 108 N HN 0.219 8.590 8.380 -0.015 0.000 0.565 109 I N -3.212 117.364 120.570 0.010 0.000 4.288 109 I HA 0.157 4.235 4.170 -0.154 0.000 0.331 109 I C -0.072 175.815 176.117 -0.383 0.000 1.322 109 I CA 0.949 62.159 61.300 -0.150 0.000 1.149 109 I CB 1.084 39.001 38.000 -0.138 0.000 1.112 109 I HN 0.021 8.289 8.210 0.097 0.000 0.403 110 Y N -1.444 118.824 120.300 -0.054 0.000 3.011 110 Y HA -0.030 4.473 4.550 -0.080 0.000 0.231 110 Y C 0.539 176.399 175.900 -0.067 0.000 0.983 110 Y CA 0.888 58.943 58.100 -0.076 0.000 1.429 110 Y CB 0.801 39.197 38.460 -0.106 0.000 1.491 110 Y HN -0.190 8.193 8.280 0.172 0.000 0.444 111 N N -2.643 116.128 118.700 0.119 0.000 2.994 111 N HA 0.035 4.788 4.740 0.021 0.000 0.287 111 N C -1.479 174.030 175.510 -0.001 0.000 0.846 111 N CA 0.253 53.324 53.050 0.035 0.000 1.256 111 N CB 1.504 40.007 38.487 0.026 0.000 1.330 111 N HN 0.308 8.783 8.380 0.159 0.000 1.205 112 A N -2.181 120.618 122.820 -0.036 0.000 2.897 112 A HA 0.181 4.631 4.320 -0.049 -0.159 0.230 112 A C -1.929 175.559 177.584 -0.160 0.000 0.896 112 A CA -0.009 51.983 52.037 -0.074 0.000 1.114 112 A CB -0.559 18.400 19.000 -0.069 0.000 1.230 112 A HN -0.162 7.961 8.150 -0.044 0.000 0.481 113 C N -1.814 117.393 119.300 -0.155 0.000 3.288 113 C HA 0.245 4.536 4.460 -0.281 0.000 0.318 113 C C -1.150 173.799 174.990 -0.067 0.000 1.356 113 C CA -0.435 58.414 59.018 -0.281 0.000 1.359 113 C CB 4.137 31.411 27.740 -0.776 0.000 1.688 113 C HN -0.338 7.859 8.230 -0.054 0.000 0.467 114 C N -2.523 116.753 119.300 -0.039 0.000 4.549 114 C HA -0.387 4.208 4.460 0.068 -0.094 0.290 114 C C -0.917 174.107 174.990 0.055 0.000 1.328 114 C CA 0.593 59.650 59.018 0.065 0.000 2.002 114 C CB -1.941 25.906 27.740 0.179 0.000 1.238 114 C HN 1.170 9.339 8.230 -0.101 0.000 0.780 115 T N 0.786 115.355 114.554 0.025 0.000 2.718 115 T HA -0.299 4.220 4.350 0.019 -0.158 0.265 115 T C -0.240 174.489 174.700 0.048 0.000 1.014 115 T CA 2.629 64.745 62.100 0.026 0.000 1.172 115 T CB 0.290 69.168 68.868 0.017 0.000 1.007 115 T HN -0.187 8.053 8.240 -0.000 0.000 0.500 116 L N 3.618 124.870 121.223 0.049 0.000 2.296 116 L HA 0.666 5.226 4.340 0.085 -0.169 0.286 116 L C -1.537 175.368 176.870 0.058 0.000 1.023 116 L CA -1.412 53.470 54.840 0.070 0.000 0.812 116 L CB 1.644 43.755 42.059 0.087 0.000 1.223 116 L HN 0.137 8.388 8.230 0.034 0.000 0.421 117 R N 2.066 122.602 120.500 0.060 0.000 2.295 117 R HA 0.304 4.665 4.340 0.035 0.000 0.324 117 R C -1.308 175.020 176.300 0.046 0.000 0.968 117 R CA -2.020 54.107 56.100 0.045 0.000 0.837 117 R CB 1.598 31.922 30.300 0.039 0.000 1.133 117 R HN 0.632 8.855 8.270 0.069 0.089 0.450 118 I N 4.484 125.079 120.570 0.043 0.000 2.460 118 I HA 0.212 4.634 4.170 0.020 -0.241 0.298 118 I C -0.658 175.446 176.117 -0.022 0.000 0.989 118 I CA -0.831 60.489 61.300 0.033 0.000 1.173 118 I CB 2.441 40.515 38.000 0.125 0.000 1.338 118 I HN 0.375 8.605 8.210 0.032 0.000 0.456 119 D N 3.783 124.146 120.400 -0.061 0.000 2.706 119 D HA 0.213 4.805 4.640 -0.080 0.000 0.225 119 D C -1.322 174.942 176.300 -0.060 0.000 1.241 119 D CA -0.681 53.289 54.000 -0.050 0.000 0.784 119 D CB 3.534 44.351 40.800 0.029 0.000 1.521 119 D HN -0.347 8.055 8.370 -0.075 -0.077 0.461 120 F N 1.065 121.036 119.950 0.034 0.000 2.608 120 F HA 0.128 4.890 4.527 0.027 -0.219 0.380 120 F C 1.382 177.194 175.800 0.020 0.000 1.083 120 F CA 1.189 59.207 58.000 0.029 0.000 1.266 120 F CB 0.406 39.428 39.000 0.036 0.000 1.076 120 F HN 0.215 8.590 8.300 0.125 0.000 0.574 121 S N 3.713 119.543 115.700 0.216 0.000 2.589 121 S HA -0.192 4.334 4.470 0.094 0.000 0.256 121 S C 0.477 175.148 174.600 0.117 0.000 1.383 121 S CA 0.901 59.177 58.200 0.127 0.000 0.983 121 S CB 1.086 64.344 63.200 0.096 0.000 0.908 121 S HN 0.529 8.863 8.310 0.236 0.117 0.572 122 K N 0.433 120.879 120.400 0.076 0.000 2.214 122 K HA 0.017 4.374 4.320 0.060 0.000 0.201 122 K C 0.640 177.262 176.600 0.037 0.000 1.049 122 K CA 1.320 57.640 56.287 0.054 0.000 0.978 122 K CB 0.442 32.966 32.500 0.040 0.000 0.842 122 K HN 0.263 8.553 8.250 0.067 0.000 0.474 123 L N -2.357 118.886 121.223 0.034 0.000 2.645 123 L HA 0.163 4.513 4.340 0.016 0.000 0.234 123 L C -0.109 176.777 176.870 0.027 0.000 1.165 123 L CA 0.057 54.910 54.840 0.022 0.000 0.944 123 L CB -0.150 41.917 42.059 0.014 0.000 1.149 123 L HN -0.426 7.827 8.230 0.038 0.000 0.446 124 T N -7.804 106.775 114.554 0.041 0.000 5.060 124 T HA -0.500 3.891 4.350 0.068 0.000 0.309 124 T C -1.046 173.685 174.700 0.053 0.000 1.248 124 T CA 1.530 63.657 62.100 0.046 0.000 2.322 124 T CB -1.744 67.135 68.868 0.017 0.000 1.982 124 T HN 0.136 8.295 8.240 0.051 0.112 0.955 125 S N -4.077 111.652 115.700 0.049 0.000 2.633 125 S HA 0.179 4.678 4.470 0.048 0.000 0.271 125 S C -2.201 172.419 174.600 0.032 0.000 1.112 125 S CA -0.497 57.727 58.200 0.040 0.000 0.828 125 S CB 2.959 66.176 63.200 0.029 0.000 1.086 125 S HN -0.816 7.461 8.310 0.048 0.062 0.461 126 L N -2.327 118.911 121.223 0.025 0.000 2.333 126 L HA 0.414 4.771 4.340 0.027 0.000 0.269 126 L C -0.242 176.641 176.870 0.021 0.000 1.010 126 L CA -1.034 53.821 54.840 0.024 0.000 0.818 126 L CB 1.272 43.344 42.059 0.021 0.000 1.306 126 L HN 0.242 8.486 8.230 0.023 0.000 0.430 127 N N 1.365 120.080 118.700 0.025 0.000 2.482 127 N HA 0.013 4.773 4.740 0.034 0.000 0.242 127 N C -0.907 174.645 175.510 0.070 0.000 1.100 127 N CA -0.696 52.379 53.050 0.040 0.000 0.946 127 N CB -0.623 37.884 38.487 0.034 0.000 1.227 127 N HN 0.225 8.617 8.380 0.020 0.000 0.508 128 V N 3.487 123.431 119.914 0.049 0.000 2.357 128 V HA 0.120 4.306 4.120 0.110 0.000 0.281 128 V C -1.334 174.745 176.094 -0.024 0.000 1.015 128 V CA -0.356 61.971 62.300 0.045 0.000 0.827 128 V CB 0.552 32.370 31.823 -0.008 0.000 1.018 128 V HN -0.292 7.912 8.190 0.023 0.000 0.432 129 K N 3.774 124.139 120.400 -0.057 0.000 2.665 129 K HA 0.198 4.323 4.320 -0.324 0.000 0.194 129 K C -1.737 174.285 176.600 -0.965 0.000 1.135 129 K CA -0.979 54.995 56.287 -0.521 0.000 1.089 129 K CB 0.747 32.834 32.500 -0.689 0.000 0.817 129 K HN 0.291 8.699 8.250 0.263 0.000 0.506 130 Y N -4.588 115.684 120.300 -0.047 0.000 2.521 130 Y HA 0.262 4.921 4.550 -0.040 -0.132 0.332 130 Y C -1.493 174.371 175.900 -0.059 0.000 1.121 130 Y CA -1.510 56.563 58.100 -0.045 0.000 1.037 130 Y CB 2.402 40.840 38.460 -0.036 0.000 1.330 130 Y HN -0.885 7.460 8.280 0.108 0.000 0.452 131 N N 2.048 120.798 118.700 0.083 0.000 2.518 131 N HA 0.262 4.996 4.740 -0.010 0.000 0.254 131 N C -1.302 174.222 175.510 0.024 0.000 0.979 131 N CA -0.647 52.412 53.050 0.014 0.000 0.930 131 N CB 1.484 39.955 38.487 -0.027 0.000 1.152 131 N HN 0.972 9.274 8.380 0.085 0.129 0.505 132 N N 4.520 123.228 118.700 0.013 0.000 2.946 132 N HA 0.236 4.984 4.740 0.014 0.000 0.245 132 N C -1.216 174.297 175.510 0.006 0.000 1.492 132 N CA 0.736 53.794 53.050 0.012 0.000 1.365 132 N CB 1.128 39.624 38.487 0.014 0.000 0.872 132 N HN -0.174 8.208 8.380 0.003 0.000 0.966 133 D N -2.147 118.256 120.400 0.005 0.000 2.135 133 D HA 0.049 4.699 4.640 0.016 0.000 0.318 133 D C 0.292 176.598 176.300 0.010 0.000 1.109 133 D CA 0.896 54.905 54.000 0.014 0.000 0.952 133 D CB 1.971 42.784 40.800 0.023 0.000 1.816 133 D HN -0.033 8.339 8.370 0.002 0.000 0.528 134 K N -1.169 119.233 120.400 0.002 0.000 2.288 134 K HA -0.037 4.284 4.320 0.001 0.000 0.201 134 K C -0.287 176.312 176.600 -0.001 0.000 1.048 134 K CA 2.100 58.388 56.287 0.002 0.000 0.956 134 K CB 1.051 33.551 32.500 -0.000 0.000 0.746 134 K HN -0.384 8.016 8.250 -0.002 -0.151 0.461 135 S N -2.516 113.178 115.700 -0.010 0.000 2.709 135 S HA 0.339 4.793 4.470 -0.026 0.000 0.302 135 S C -1.453 173.095 174.600 -0.086 0.000 1.127 135 S CA -0.879 57.306 58.200 -0.026 0.000 0.905 135 S CB 3.089 66.299 63.200 0.017 0.000 1.151 135 S HN -0.776 7.674 8.310 -0.008 -0.145 0.510 136 R N 1.140 121.537 120.500 -0.173 0.000 2.879 136 R HA 0.499 4.866 4.340 -0.293 -0.203 0.291 136 R C -2.569 173.391 176.300 -0.567 0.000 1.246 136 R CA -0.294 55.585 56.100 -0.369 0.000 1.083 136 R CB 2.753 32.798 30.300 -0.425 0.000 1.274 136 R HN 0.662 8.843 8.270 -0.148 0.000 0.393 137 D N 5.505 125.633 120.400 -0.453 0.000 2.280 137 D HA 0.210 4.648 4.640 -0.337 0.000 0.236 137 D C -0.783 175.278 176.300 -0.398 0.000 1.082 137 D CA -0.884 52.900 54.000 -0.361 0.000 0.834 137 D CB 0.554 41.253 40.800 -0.168 0.000 1.100 137 D HN 0.118 8.598 8.370 -0.330 -0.308 0.486 138 Y N 0.724 120.981 120.300 -0.073 0.000 2.645 138 Y HA 0.105 4.609 4.550 -0.076 0.000 0.307 138 Y C 0.385 176.278 175.900 -0.011 0.000 1.151 138 Y CA -0.146 57.915 58.100 -0.066 0.000 1.291 138 Y CB -0.399 38.001 38.460 -0.101 0.000 1.135 138 Y HN 0.317 8.389 8.280 -0.190 0.093 0.523 139 T N -2.117 112.481 114.554 0.072 0.000 3.028 139 T HA 0.010 4.410 4.350 0.083 0.000 0.250 139 T C -0.322 174.394 174.700 0.027 0.000 0.979 139 T CA -0.111 62.024 62.100 0.058 0.000 1.004 139 T CB 0.760 69.653 68.868 0.042 0.000 1.120 139 T HN -0.260 7.883 8.240 0.002 0.098 0.482 140 R N 1.318 121.816 120.500 -0.003 0.000 2.507 140 R HA 0.416 4.756 4.340 -0.000 0.000 0.298 140 R C -2.184 174.100 176.300 -0.027 0.000 1.087 140 R CA -2.438 53.654 56.100 -0.014 0.000 0.917 140 R CB 1.720 32.005 30.300 -0.026 0.000 1.173 140 R HN -0.310 7.948 8.270 -0.021 0.000 0.472 141 P HA 0.338 4.741 4.420 -0.029 0.000 0.249 141 P C -1.020 176.270 177.300 -0.018 0.000 1.229 141 P CA 0.201 63.291 63.100 -0.016 0.000 0.788 141 P CB 0.657 32.360 31.700 0.005 0.000 1.072 142 D N -0.989 119.398 120.400 -0.022 0.000 2.519 142 D HA 0.004 4.635 4.640 -0.016 0.000 0.238 142 D C -1.225 175.052 176.300 -0.038 0.000 1.192 142 D CA -0.010 53.976 54.000 -0.023 0.000 0.835 142 D CB -0.272 40.517 40.800 -0.019 0.000 0.975 142 D HN 0.153 8.434 8.370 -0.021 0.076 0.490 143 L N 0.308 121.503 121.223 -0.047 0.000 2.344 143 L HA 0.469 4.758 4.340 -0.085 0.000 0.272 143 L C -1.499 175.346 176.870 -0.041 0.000 1.035 143 L CA -2.647 52.151 54.840 -0.070 0.000 0.807 143 L CB -0.145 41.855 42.059 -0.098 0.000 1.237 143 L HN -0.523 7.563 8.230 -0.041 0.120 0.442 144 P HA 0.251 4.678 4.420 0.013 0.000 0.274 144 P C -0.816 176.524 177.300 0.068 0.000 1.260 144 P CA -0.856 62.254 63.100 0.016 0.000 0.793 144 P CB 1.366 33.084 31.700 0.030 0.000 1.048 145 S N -0.714 115.032 115.700 0.077 0.000 2.573 145 S HA 0.222 4.855 4.470 0.081 -0.115 0.244 145 S C 0.467 175.123 174.600 0.093 0.000 0.984 145 S CA 0.581 58.828 58.200 0.077 0.000 1.001 145 S CB 0.027 63.251 63.200 0.039 0.000 0.788 145 S HN 0.168 8.515 8.310 0.061 0.000 0.456 146 G N 0.940 109.853 108.800 0.190 0.000 2.611 146 G HA2 -0.306 3.716 3.960 0.103 0.000 0.208 146 G HA3 -0.306 3.646 3.960 -0.012 0.000 0.208 146 G C -1.683 173.276 174.900 0.099 0.000 1.201 146 G CA 0.151 45.315 45.100 0.107 0.000 0.739 146 G HN 0.240 8.605 8.290 0.278 0.092 0.528 147 D N 0.000 120.437 120.400 0.061 0.000 6.856 147 D HA 0.000 4.676 4.640 0.059 0.000 0.175 147 D CA 0.000 54.026 54.000 0.044 0.000 0.868 147 D CB 0.000 40.809 40.800 0.014 0.000 0.688 147 D HN 0.000 8.336 8.370 0.050 0.065 0.683