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 2khx_1_A DATA FIRST_RESID 1259 DATA SEQUENCE NDPKSQLQQC CLTLRTEGKE PDIPLYKTLQ TVGPSHARTY TVAVYFKGER DATA SEQUENCE IGCGKGPSIQ QAEMGAAMDA LEKYNFPQM 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 1259 N HA 0.000 4.729 4.740 -0.018 0.000 0.220 1259 N C 0.000 175.496 175.510 -0.023 0.000 1.280 1259 N CA 0.000 53.039 53.050 -0.019 0.000 0.885 1259 N CB 0.000 38.474 38.487 -0.022 0.000 1.341 1260 D N -1.513 118.865 120.400 -0.037 0.000 1.521 1260 D HA 0.057 4.675 4.640 -0.036 0.000 0.712 1260 D C -2.130 174.122 176.300 -0.081 0.000 0.743 1260 D CA 0.576 54.551 54.000 -0.042 0.000 1.202 1260 D CB 0.211 40.999 40.800 -0.021 0.000 1.434 1260 D HN 0.231 8.574 8.370 -0.046 0.000 0.482 1261 P HA 0.079 4.298 4.420 -0.335 0.000 0.272 1261 P C -1.168 176.018 177.300 -0.191 0.000 1.223 1261 P CA -0.257 62.697 63.100 -0.243 0.000 0.784 1261 P CB 0.678 32.218 31.700 -0.267 0.000 0.923 1262 K N 1.532 121.792 120.400 -0.234 0.000 2.448 1262 K HA -0.199 4.060 4.320 -0.101 0.000 0.278 1262 K C 1.627 178.164 176.600 -0.105 0.000 1.009 1262 K CA 0.848 57.053 56.287 -0.137 0.000 0.995 1262 K CB 0.280 32.710 32.500 -0.117 0.000 0.917 1262 K HN 0.167 8.200 8.250 -0.361 0.000 0.481 1263 S N 5.884 121.543 115.700 -0.069 0.000 2.370 1263 S HA -0.367 4.071 4.470 -0.054 0.000 0.226 1263 S C 1.597 176.167 174.600 -0.049 0.000 1.033 1263 S CA 4.353 62.521 58.200 -0.053 0.000 1.011 1263 S CB -0.231 62.945 63.200 -0.040 0.000 0.852 1263 S HN 0.608 8.882 8.310 -0.061 0.000 0.457 1264 Q N 0.266 120.039 119.800 -0.044 0.000 2.096 1264 Q HA -0.258 4.056 4.340 -0.043 0.000 0.204 1264 Q C 2.389 178.366 176.000 -0.040 0.000 0.982 1264 Q CA 3.548 59.328 55.803 -0.039 0.000 0.850 1264 Q CB -0.699 28.024 28.738 -0.025 0.000 0.901 1264 Q HN 0.435 8.672 8.270 -0.043 0.007 0.422 1265 L N -1.224 119.978 121.223 -0.035 0.000 2.046 1265 L HA -0.318 4.047 4.340 0.042 0.000 0.208 1265 L C 2.554 179.410 176.870 -0.025 0.000 1.077 1265 L CA 2.947 57.781 54.840 -0.011 0.000 0.747 1265 L CB -0.598 41.420 42.059 -0.070 0.000 0.896 1265 L HN -0.005 8.118 8.230 -0.051 0.077 0.432 1266 Q N -1.567 118.203 119.800 -0.050 0.000 2.084 1266 Q HA -0.344 3.982 4.340 -0.023 0.000 0.202 1266 Q C 2.982 178.967 176.000 -0.026 0.000 0.978 1266 Q CA 2.911 58.693 55.803 -0.035 0.000 0.844 1266 Q CB -0.650 28.062 28.738 -0.043 0.000 0.898 1266 Q HN -0.107 8.047 8.270 -0.069 0.075 0.426 1267 Q N -0.590 119.189 119.800 -0.035 0.000 2.124 1267 Q HA -0.276 4.047 4.340 -0.029 0.000 0.202 1267 Q C 2.607 178.579 176.000 -0.047 0.000 0.977 1267 Q CA 2.926 58.707 55.803 -0.037 0.000 0.850 1267 Q CB -0.040 28.673 28.738 -0.042 0.000 0.901 1267 Q HN 0.298 8.544 8.270 -0.041 0.000 0.429 1268 C N -1.183 118.079 119.300 -0.065 0.000 2.425 1268 C HA -0.195 4.194 4.460 -0.118 0.000 0.277 1268 C C 1.843 176.798 174.990 -0.059 0.000 1.280 1268 C CA 2.909 61.865 59.018 -0.103 0.000 1.744 1268 C CB -1.253 26.378 27.740 -0.183 0.000 1.989 1268 C HN 0.113 8.307 8.230 -0.060 0.000 0.491 1269 C N -0.414 118.877 119.300 -0.014 0.000 2.425 1269 C HA -0.295 4.191 4.460 0.043 0.000 0.277 1269 C C 1.636 176.636 174.990 0.018 0.000 1.280 1269 C CA 4.797 63.830 59.018 0.024 0.000 1.744 1269 C CB -0.444 27.322 27.740 0.043 0.000 1.989 1269 C HN -0.372 7.747 8.230 -0.012 0.104 0.491 1270 L N -2.059 119.165 121.223 0.002 0.000 2.083 1270 L HA -0.292 4.055 4.340 0.012 0.000 0.209 1270 L C 1.516 178.386 176.870 -0.000 0.000 1.083 1270 L CA 2.560 57.402 54.840 0.003 0.000 0.752 1270 L CB -0.082 41.974 42.059 -0.005 0.000 0.899 1270 L HN -0.615 7.508 8.230 -0.008 0.102 0.433 1271 T N -2.396 112.149 114.554 -0.016 0.000 2.867 1271 T HA -0.330 4.012 4.350 -0.013 0.000 0.268 1271 T C 0.907 175.605 174.700 -0.002 0.000 1.057 1271 T CA 2.818 64.907 62.100 -0.019 0.000 1.136 1271 T CB -0.122 68.719 68.868 -0.046 0.000 0.874 1271 T HN -0.759 7.378 8.240 -0.027 0.087 0.466 1272 L N 2.279 123.507 121.223 0.009 0.000 2.415 1272 L HA -0.124 4.241 4.340 0.042 0.000 0.269 1272 L C -1.147 175.756 176.870 0.055 0.000 1.244 1272 L CA 0.050 54.916 54.840 0.043 0.000 1.113 1272 L CB -1.912 40.189 42.059 0.071 0.000 1.352 1272 L HN -0.886 7.220 8.230 0.002 0.125 0.433 1273 R N 2.711 123.238 120.500 0.045 0.000 2.494 1273 R HA 0.251 4.619 4.340 0.047 0.000 0.305 1273 R C -0.946 175.382 176.300 0.045 0.000 0.959 1273 R CA -1.064 55.062 56.100 0.042 0.000 0.864 1273 R CB 2.533 32.850 30.300 0.028 0.000 1.159 1273 R HN -0.480 7.790 8.270 0.038 0.023 0.446 1274 T N 3.602 118.184 114.554 0.046 0.000 2.848 1274 T HA 0.259 4.633 4.350 0.041 0.000 0.285 1274 T C -0.538 174.181 174.700 0.031 0.000 0.995 1274 T CA -0.298 61.828 62.100 0.043 0.000 0.970 1274 T CB 1.823 70.723 68.868 0.052 0.000 0.976 1274 T HN 0.134 8.402 8.240 0.047 0.000 0.441 1275 E N 6.382 126.597 120.200 0.025 0.000 2.195 1275 E HA 0.121 4.482 4.350 0.019 0.000 0.271 1275 E C 0.754 177.363 176.600 0.016 0.000 0.923 1275 E CA -0.091 56.320 56.400 0.019 0.000 0.790 1275 E CB 0.871 30.580 29.700 0.016 0.000 1.155 1275 E HN 0.253 8.628 8.360 0.026 0.000 0.402 1276 G N 2.836 111.644 108.800 0.013 0.000 2.157 1276 G HA2 -0.357 3.608 3.960 0.008 0.000 0.248 1276 G HA3 -0.357 3.608 3.960 0.009 0.000 0.248 1276 G C -0.752 174.153 174.900 0.009 0.000 0.979 1276 G CA 0.149 45.255 45.100 0.009 0.000 0.650 1276 G HN 0.495 8.793 8.290 0.013 0.000 0.529 1277 K N -1.130 119.277 120.400 0.012 0.000 2.054 1277 K HA 0.266 4.590 4.320 0.006 0.000 0.248 1277 K C -1.247 175.361 176.600 0.012 0.000 1.019 1277 K CA -1.408 54.886 56.287 0.010 0.000 0.855 1277 K CB 2.280 34.788 32.500 0.012 0.000 1.473 1277 K HN -0.453 7.747 8.250 0.015 0.059 0.483 1278 E N 1.065 121.272 120.200 0.011 0.000 2.283 1278 E HA 0.304 4.661 4.350 0.013 0.000 0.271 1278 E C -1.427 175.187 176.600 0.023 0.000 1.031 1278 E CA -2.227 54.181 56.400 0.013 0.000 0.868 1278 E CB 0.318 30.022 29.700 0.006 0.000 1.094 1278 E HN 0.220 8.584 8.360 0.007 0.000 0.401 1279 P HA 0.010 4.456 4.420 0.044 0.000 0.249 1279 P C -1.836 175.494 177.300 0.051 0.000 1.737 1279 P CA -0.266 62.858 63.100 0.040 0.000 1.128 1279 P CB -0.613 31.109 31.700 0.037 0.000 1.942 1280 D N 2.961 123.395 120.400 0.057 0.000 2.280 1280 D HA 0.186 4.862 4.640 0.059 0.000 0.243 1280 D C -1.208 175.172 176.300 0.133 0.000 1.129 1280 D CA -0.162 53.879 54.000 0.069 0.000 0.848 1280 D CB 1.181 41.999 40.800 0.029 0.000 1.107 1280 D HN -0.015 8.353 8.370 0.054 0.034 0.471 1281 I N 1.861 122.524 120.570 0.155 0.000 2.644 1281 I HA 0.302 4.631 4.170 0.264 0.000 0.291 1281 I C -2.552 173.710 176.117 0.241 0.000 1.180 1281 I CA -2.960 58.464 61.300 0.207 0.000 1.040 1281 I CB 3.969 42.055 38.000 0.144 0.000 1.255 1281 I HN -0.050 8.236 8.210 0.127 0.000 0.422 1282 P HA 0.167 4.885 4.420 0.296 -0.120 0.275 1282 P C -1.412 176.040 177.300 0.254 0.000 1.276 1282 P CA -0.514 62.770 63.100 0.307 0.000 0.782 1282 P CB -0.285 31.623 31.700 0.347 0.000 0.851 1283 L N 2.911 124.272 121.223 0.230 0.000 2.341 1283 L HA 0.293 4.807 4.340 0.289 0.000 0.267 1283 L C -0.436 176.609 176.870 0.293 0.000 1.009 1283 L CA -1.089 53.904 54.840 0.254 0.000 0.819 1283 L CB 2.842 45.007 42.059 0.178 0.000 1.323 1283 L HN -0.220 8.135 8.230 0.208 0.000 0.425 1284 Y N 0.478 120.813 120.300 0.058 0.000 2.346 1284 Y HA -0.010 4.563 4.550 0.037 0.000 0.330 1284 Y C 0.332 176.267 175.900 0.059 0.000 1.178 1284 Y CA 0.099 58.226 58.100 0.046 0.000 1.331 1284 Y CB 0.657 39.135 38.460 0.029 0.000 1.253 1284 Y HN 0.084 8.652 8.280 0.479 0.000 0.529 1285 K N 6.306 126.775 120.400 0.115 0.000 2.615 1285 K HA 0.317 4.710 4.320 0.121 0.000 0.249 1285 K C -0.799 175.851 176.600 0.083 0.000 0.977 1285 K CA -0.128 56.224 56.287 0.107 0.000 0.833 1285 K CB 2.101 34.664 32.500 0.104 0.000 1.208 1285 K HN 0.530 8.776 8.250 -0.007 0.000 0.443 1286 T N 5.801 120.413 114.554 0.097 0.000 2.902 1286 T HA -0.169 4.238 4.350 0.095 0.000 0.301 1286 T C 0.017 174.769 174.700 0.088 0.000 1.012 1286 T CA 1.027 63.186 62.100 0.098 0.000 1.151 1286 T CB 0.441 69.375 68.868 0.110 0.000 0.946 1286 T HN 0.090 8.393 8.240 0.105 0.000 0.542 1287 L N 6.029 127.302 121.223 0.084 0.000 2.642 1287 L HA 0.142 4.519 4.340 0.061 0.000 0.229 1287 L C 0.090 176.992 176.870 0.052 0.000 1.179 1287 L CA -1.132 53.746 54.840 0.065 0.000 0.834 1287 L CB 0.759 42.851 42.059 0.056 0.000 1.515 1287 L HN 0.283 8.567 8.230 0.089 0.000 0.512 1288 Q N -0.061 119.749 119.800 0.016 0.000 2.282 1288 Q HA 0.222 4.559 4.340 -0.004 0.000 0.260 1288 Q C -0.694 175.260 176.000 -0.077 0.000 0.964 1288 Q CA -1.041 54.752 55.803 -0.017 0.000 0.880 1288 Q CB 1.380 30.110 28.738 -0.012 0.000 1.286 1288 Q HN -0.017 8.262 8.270 0.015 0.000 0.445 1289 T N 2.786 117.239 114.554 -0.167 0.000 2.752 1289 T HA -0.032 4.294 4.350 -0.250 -0.127 0.295 1289 T C -0.862 173.743 174.700 -0.158 0.000 0.923 1289 T CA 0.001 61.941 62.100 -0.266 0.000 1.112 1289 T CB 0.002 68.546 68.868 -0.540 0.000 0.884 1289 T HN 0.205 8.349 8.240 -0.161 0.000 0.525 1290 V N 2.802 122.645 119.914 -0.118 0.000 2.569 1290 V HA 0.391 4.463 4.120 -0.080 0.000 0.301 1290 V C -1.493 174.556 176.094 -0.075 0.000 1.044 1290 V CA -1.691 60.560 62.300 -0.081 0.000 0.874 1290 V CB 2.177 33.966 31.823 -0.056 0.000 1.002 1290 V HN -0.197 7.923 8.190 -0.117 0.000 0.424 1291 G N 4.041 112.796 108.800 -0.075 0.000 2.660 1291 G HA2 0.579 4.503 3.960 -0.059 0.000 0.294 1291 G HA3 0.579 4.497 3.960 -0.070 0.000 0.294 1291 G C -1.932 172.919 174.900 -0.081 0.000 1.369 1291 G CA -1.087 43.971 45.100 -0.070 0.000 0.912 1291 G HN -0.210 8.034 8.290 -0.077 0.000 0.479 1292 P HA -0.046 4.319 4.420 -0.091 0.000 0.217 1292 P C -0.305 176.903 177.300 -0.155 0.000 1.150 1292 P CA 0.464 63.507 63.100 -0.095 0.000 0.832 1292 P CB 0.548 32.207 31.700 -0.069 0.000 0.787 1293 S N -2.642 112.973 115.700 -0.142 0.000 2.693 1293 S HA 0.101 4.390 4.470 -0.302 0.000 0.276 1293 S C 1.049 175.523 174.600 -0.210 0.000 1.192 1293 S CA -1.506 56.576 58.200 -0.196 0.000 0.994 1293 S CB 1.574 64.727 63.200 -0.078 0.000 1.012 1293 S HN -0.592 7.660 8.310 -0.096 0.000 0.550 1294 H N 0.143 119.206 119.070 -0.012 0.000 2.560 1294 H HA -0.223 4.324 4.556 -0.016 0.000 0.283 1294 H C 0.139 175.458 175.328 -0.015 0.000 1.028 1294 H CA 0.557 56.598 56.048 -0.012 0.000 1.221 1294 H CB -0.565 29.193 29.762 -0.006 0.000 1.363 1294 H HN 0.331 8.429 8.280 -0.303 0.000 0.594 1295 A N 0.708 123.565 122.820 0.061 0.000 2.498 1295 A HA -0.127 4.226 4.320 0.056 0.000 0.239 1295 A C -0.473 177.107 177.584 -0.006 0.000 1.068 1295 A CA 0.330 52.388 52.037 0.035 0.000 0.766 1295 A CB 0.702 19.713 19.000 0.019 0.000 1.003 1295 A HN -0.647 7.429 8.150 0.029 0.091 0.497 1296 R N 0.939 121.434 120.500 -0.009 0.000 2.346 1296 R HA 0.156 4.412 4.340 -0.140 0.000 0.311 1296 R C -0.404 175.828 176.300 -0.113 0.000 0.983 1296 R CA -0.841 55.201 56.100 -0.096 0.000 0.880 1296 R CB 0.713 30.969 30.300 -0.074 0.000 1.100 1296 R HN 0.155 8.441 8.270 0.028 0.000 0.453 1297 T N 5.054 119.474 114.554 -0.223 0.000 2.841 1297 T HA 0.190 4.541 4.350 0.002 0.000 0.285 1297 T C -1.918 172.618 174.700 -0.272 0.000 0.991 1297 T CA -0.228 61.792 62.100 -0.133 0.000 0.966 1297 T CB 2.260 71.090 68.868 -0.064 0.000 0.962 1297 T HN 0.235 8.313 8.240 -0.270 0.000 0.438 1298 Y N 6.027 126.334 120.300 0.010 0.000 2.328 1298 Y HA 0.213 4.771 4.550 0.013 0.000 0.337 1298 Y C -1.117 174.787 175.900 0.007 0.000 1.008 1298 Y CA -0.876 57.231 58.100 0.012 0.000 1.129 1298 Y CB 1.496 39.965 38.460 0.015 0.000 1.185 1298 Y HN -0.019 8.427 8.280 0.277 0.000 0.476 1299 T N 5.161 119.785 114.554 0.117 0.000 2.848 1299 T HA 0.290 4.678 4.350 0.062 0.000 0.285 1299 T C -1.851 172.881 174.700 0.052 0.000 0.995 1299 T CA -0.435 61.703 62.100 0.063 0.000 0.970 1299 T CB 2.024 70.907 68.868 0.024 0.000 0.976 1299 T HN 0.513 8.808 8.240 0.093 0.000 0.441 1300 V N 6.313 126.236 119.914 0.015 0.000 2.448 1300 V HA 0.139 4.248 4.120 -0.018 0.000 0.295 1300 V C -2.454 173.545 176.094 -0.159 0.000 1.025 1300 V CA -1.221 61.054 62.300 -0.041 0.000 0.859 1300 V CB 1.409 33.229 31.823 -0.005 0.000 0.988 1300 V HN -0.248 7.950 8.190 0.012 0.000 0.431 1301 A N 6.847 129.524 122.820 -0.238 0.000 2.414 1301 A HA 0.398 4.461 4.320 -0.428 0.000 0.306 1301 A C -2.657 174.522 177.584 -0.675 0.000 1.054 1301 A CA -1.007 50.764 52.037 -0.444 0.000 0.724 1301 A CB 2.943 21.712 19.000 -0.385 0.000 1.267 1301 A HN 0.566 8.619 8.150 -0.162 0.000 0.418 1302 V N 2.064 121.498 119.914 -0.800 0.000 2.417 1302 V HA 0.222 4.022 4.120 -0.532 0.000 0.291 1302 V C -1.242 174.453 176.094 -0.665 0.000 1.024 1302 V CA -0.786 61.120 62.300 -0.657 0.000 0.861 1302 V CB 1.591 33.092 31.823 -0.537 0.000 0.985 1302 V HN 0.160 7.926 8.190 -0.707 0.000 0.436 1303 Y N 6.070 126.353 120.300 -0.029 0.000 2.393 1303 Y HA 0.162 4.844 4.550 0.031 -0.113 0.341 1303 Y C -1.710 174.278 175.900 0.147 0.000 0.988 1303 Y CA -1.353 56.769 58.100 0.035 0.000 1.078 1303 Y CB 2.971 41.434 38.460 0.006 0.000 1.203 1303 Y HN 0.376 8.652 8.280 -0.007 0.000 0.453 1304 F N 2.276 122.310 119.950 0.140 0.000 2.513 1304 F HA 0.330 4.925 4.527 0.114 0.000 0.358 1304 F C -0.871 174.992 175.800 0.105 0.000 1.118 1304 F CA -1.691 56.373 58.000 0.107 0.000 1.037 1304 F CB 1.757 40.803 39.000 0.077 0.000 1.276 1304 F HN 0.682 9.076 8.300 0.353 0.118 0.446 1305 K N 7.316 127.464 120.400 -0.421 0.000 3.012 1305 K HA -0.431 3.728 4.320 -0.269 0.000 0.259 1305 K C -0.259 176.220 176.600 -0.201 0.000 0.989 1305 K CA 0.767 56.802 56.287 -0.420 0.000 0.728 1305 K CB -1.691 30.354 32.500 -0.760 0.000 1.260 1305 K HN 0.959 9.079 8.250 -0.216 0.000 0.480 1306 G N -6.163 102.601 108.800 -0.061 0.000 2.175 1306 G HA2 -0.369 3.586 3.960 -0.010 0.000 0.244 1306 G HA3 -0.369 3.569 3.960 -0.038 0.000 0.244 1306 G C -1.018 173.928 174.900 0.077 0.000 0.982 1306 G CA -0.233 44.864 45.100 -0.005 0.000 0.641 1306 G HN -0.133 8.133 8.290 -0.010 0.018 0.527 1307 E N 1.306 121.583 120.200 0.128 0.000 2.129 1307 E HA 0.189 4.623 4.350 0.140 0.000 0.268 1307 E C -1.214 175.507 176.600 0.201 0.000 0.900 1307 E CA -1.974 54.534 56.400 0.181 0.000 0.755 1307 E CB 1.230 31.083 29.700 0.256 0.000 1.117 1307 E HN 0.178 8.369 8.360 0.094 0.226 0.410 1308 R N 6.939 127.520 120.500 0.136 0.000 2.438 1308 R HA 0.013 4.468 4.340 -0.071 -0.157 0.287 1308 R C 0.330 176.589 176.300 -0.068 0.000 1.077 1308 R CA 1.010 57.113 56.100 0.005 0.000 1.034 1308 R CB 0.703 31.006 30.300 0.006 0.000 0.993 1308 R HN 0.640 8.989 8.270 0.131 0.000 0.459 1309 I N -1.346 119.117 120.570 -0.178 0.000 3.817 1309 I HA 0.459 4.523 4.170 -0.175 0.000 0.322 1309 I C -2.491 173.475 176.117 -0.251 0.000 1.512 1309 I CA -1.311 59.854 61.300 -0.225 0.000 1.066 1309 I CB 1.273 39.068 38.000 -0.341 0.000 1.336 1309 I HN -0.055 8.000 8.210 -0.258 0.000 0.539 1310 G N -0.792 107.855 108.800 -0.256 0.000 2.733 1310 G HA2 0.174 4.030 3.960 -0.173 0.000 0.297 1310 G HA3 0.174 3.955 3.960 -0.299 0.000 0.297 1310 G C -2.339 172.439 174.900 -0.204 0.000 1.422 1310 G CA 0.016 44.974 45.100 -0.236 0.000 0.942 1310 G HN -0.373 7.754 8.290 -0.272 0.000 0.510 1311 C N -0.826 118.393 119.300 -0.134 0.000 3.097 1311 C HA 0.237 4.632 4.460 -0.108 0.000 0.422 1311 C C -1.104 173.853 174.990 -0.055 0.000 0.999 1311 C CA -1.467 57.494 59.018 -0.095 0.000 1.235 1311 C CB 1.579 29.275 27.740 -0.072 0.000 1.615 1311 C HN -0.031 8.132 8.230 -0.111 0.000 0.553 1312 G N 3.351 112.126 108.800 -0.040 0.000 2.657 1312 G HA2 0.024 3.978 3.960 -0.010 0.000 0.303 1312 G HA3 0.024 3.979 3.960 -0.008 0.000 0.303 1312 G C -2.934 171.968 174.900 0.005 0.000 1.457 1312 G CA 0.727 45.819 45.100 -0.013 0.000 0.982 1312 G HN 0.031 8.292 8.290 -0.049 0.000 0.583 1313 K N 3.429 123.839 120.400 0.016 0.000 2.156 1313 K HA 0.739 5.208 4.320 0.047 -0.121 0.254 1313 K C -0.307 176.320 176.600 0.046 0.000 0.950 1313 K CA -1.261 55.047 56.287 0.035 0.000 0.849 1313 K CB 2.113 34.630 32.500 0.028 0.000 1.100 1313 K HN 0.090 8.346 8.250 0.011 0.000 0.434 1314 G N 1.294 110.139 108.800 0.075 0.000 2.559 1314 G HA2 0.456 4.450 3.960 0.056 0.000 0.291 1314 G HA3 0.456 4.446 3.960 0.050 0.000 0.291 1314 G C -2.895 172.073 174.900 0.113 0.000 1.424 1314 G CA -0.381 44.761 45.100 0.070 0.000 0.786 1314 G HN -0.118 8.234 8.290 0.104 0.000 0.485 1315 P HA 0.074 4.613 4.420 0.198 0.000 0.206 1315 P C -0.521 176.728 177.300 -0.084 0.000 1.209 1315 P CA 0.525 63.675 63.100 0.083 0.000 0.923 1315 P CB 0.826 32.548 31.700 0.036 0.000 0.761 1316 S N -3.455 112.163 115.700 -0.135 0.000 2.603 1316 S HA 0.012 4.215 4.470 -0.444 0.000 0.268 1316 S C 1.443 175.924 174.600 -0.197 0.000 1.317 1316 S CA -0.683 57.368 58.200 -0.248 0.000 1.012 1316 S CB 1.444 64.558 63.200 -0.143 0.000 0.926 1316 S HN -0.498 7.771 8.310 -0.068 0.000 0.539 1317 I N 2.864 123.297 120.570 -0.229 0.000 2.226 1317 I HA -0.402 3.740 4.170 -0.048 0.000 0.245 1317 I C 1.763 177.865 176.117 -0.026 0.000 1.100 1317 I CA 2.953 64.197 61.300 -0.093 0.000 1.374 1317 I CB -1.286 36.671 38.000 -0.071 0.000 1.057 1317 I HN 0.564 8.593 8.210 -0.302 0.000 0.413 1318 Q N -1.012 118.764 119.800 -0.040 0.000 2.077 1318 Q HA -0.350 3.987 4.340 -0.004 0.000 0.206 1318 Q C 2.831 178.829 176.000 -0.004 0.000 0.989 1318 Q CA 3.762 59.555 55.803 -0.017 0.000 0.853 1318 Q CB -0.507 28.214 28.738 -0.028 0.000 0.907 1318 Q HN 0.210 8.438 8.270 -0.069 0.000 0.418 1319 Q N -1.157 118.635 119.800 -0.014 0.000 2.124 1319 Q HA -0.319 4.021 4.340 0.001 0.000 0.202 1319 Q C 2.341 178.352 176.000 0.018 0.000 0.977 1319 Q CA 2.725 58.527 55.803 -0.001 0.000 0.850 1319 Q CB -0.211 28.523 28.738 -0.006 0.000 0.901 1319 Q HN -0.643 7.607 8.270 -0.033 0.000 0.429 1320 A N -0.277 122.559 122.820 0.026 0.000 1.933 1320 A HA -0.366 3.979 4.320 0.041 0.000 0.218 1320 A C 1.957 179.583 177.584 0.070 0.000 1.175 1320 A CA 3.240 55.305 52.037 0.047 0.000 0.628 1320 A CB -0.675 18.363 19.000 0.063 0.000 0.814 1320 A HN -0.418 7.644 8.150 0.010 0.094 0.444 1321 E N -1.345 118.910 120.200 0.092 0.000 2.106 1321 E HA -0.352 4.165 4.350 0.278 0.000 0.192 1321 E C 2.692 179.358 176.600 0.111 0.000 0.984 1321 E CA 2.853 59.351 56.400 0.163 0.000 0.806 1321 E CB -0.214 29.561 29.700 0.125 0.000 0.750 1321 E HN -0.195 8.122 8.360 0.067 0.084 0.458 1322 M N -1.334 118.298 119.600 0.053 0.000 2.117 1322 M HA -0.234 4.260 4.480 0.024 0.000 0.262 1322 M C 2.706 179.028 176.300 0.036 0.000 1.065 1322 M CA 2.495 57.814 55.300 0.031 0.000 1.114 1322 M CB -1.067 31.542 32.600 0.014 0.000 1.361 1322 M HN -0.391 7.826 8.290 0.042 0.098 0.408 1323 G N -2.022 106.799 108.800 0.035 0.000 2.404 1323 G HA2 -0.314 3.656 3.960 0.016 0.000 0.215 1323 G HA3 -0.314 3.657 3.960 0.018 0.000 0.215 1323 G C 0.625 175.540 174.900 0.024 0.000 1.174 1323 G CA 1.733 46.846 45.100 0.023 0.000 0.780 1323 G HN -0.488 7.824 8.290 0.036 0.000 0.537 1324 A N 1.548 124.391 122.820 0.039 0.000 1.929 1324 A HA -0.206 4.104 4.320 -0.017 0.000 0.216 1324 A C 1.612 179.246 177.584 0.084 0.000 1.176 1324 A CA 2.330 54.382 52.037 0.025 0.000 0.628 1324 A CB -0.426 18.567 19.000 -0.012 0.000 0.816 1324 A HN -0.485 7.696 8.150 0.052 0.000 0.444 1325 A N -0.392 122.516 122.820 0.148 0.000 1.865 1325 A HA -0.229 4.238 4.320 0.245 0.000 0.217 1325 A C 2.241 179.870 177.584 0.075 0.000 1.191 1325 A CA 2.853 54.974 52.037 0.142 0.000 0.623 1325 A CB -0.461 18.576 19.000 0.061 0.000 0.826 1325 A HN 0.266 8.391 8.150 0.144 0.111 0.444 1326 M N -3.141 116.485 119.600 0.044 0.000 2.175 1326 M HA -0.376 4.124 4.480 0.033 0.000 0.264 1326 M C 2.728 179.039 176.300 0.019 0.000 1.063 1326 M CA 3.608 58.925 55.300 0.029 0.000 1.119 1326 M CB -0.215 32.395 32.600 0.016 0.000 1.377 1326 M HN -0.661 7.654 8.290 0.042 0.000 0.415 1327 D N 0.091 120.493 120.400 0.003 0.000 2.144 1327 D HA -0.205 4.423 4.640 -0.020 0.000 0.199 1327 D C 2.221 178.487 176.300 -0.057 0.000 0.984 1327 D CA 3.019 57.004 54.000 -0.025 0.000 0.834 1327 D CB -0.493 40.283 40.800 -0.040 0.000 0.955 1327 D HN -0.601 7.775 8.370 0.010 0.000 0.465 1328 A N -0.383 122.396 122.820 -0.068 0.000 2.024 1328 A HA -0.134 4.180 4.320 -0.321 -0.186 0.220 1328 A C 2.397 179.897 177.584 -0.139 0.000 1.164 1328 A CA 2.440 54.353 52.037 -0.208 0.000 0.643 1328 A CB -0.424 18.485 19.000 -0.152 0.000 0.806 1328 A HN -0.136 7.989 8.150 -0.020 0.013 0.451 1329 L N -3.986 117.284 121.223 0.078 0.000 2.046 1329 L HA -0.261 4.323 4.340 0.406 0.000 0.208 1329 L C 1.716 178.674 176.870 0.147 0.000 1.077 1329 L CA 2.758 57.718 54.840 0.199 0.000 0.747 1329 L CB -0.796 41.324 42.059 0.102 0.000 0.896 1329 L HN -0.580 7.539 8.230 0.052 0.142 0.432 1330 E N -4.005 116.219 120.200 0.039 0.000 2.479 1330 E HA 0.029 4.397 4.350 0.029 0.000 0.193 1330 E C -0.057 176.529 176.600 -0.023 0.000 1.049 1330 E CA 0.396 56.803 56.400 0.013 0.000 0.870 1330 E CB -0.456 29.241 29.700 -0.004 0.000 0.944 1330 E HN -0.524 7.844 8.360 0.013 0.000 0.492 1331 K N -1.800 118.550 120.400 -0.084 0.000 2.537 1331 K HA 0.123 4.392 4.320 -0.086 0.000 0.206 1331 K C -1.452 175.016 176.600 -0.220 0.000 1.041 1331 K CA -1.044 55.157 56.287 -0.144 0.000 1.090 1331 K CB 0.253 32.644 32.500 -0.181 0.000 0.833 1331 K HN -0.795 7.192 8.250 -0.104 0.201 0.493 1332 Y N 0.091 120.330 120.300 -0.102 0.000 2.319 1332 Y HA -0.165 4.267 4.550 -0.198 0.000 0.328 1332 Y C -0.313 175.483 175.900 -0.172 0.000 1.133 1332 Y CA 1.571 59.574 58.100 -0.163 0.000 1.265 1332 Y CB 0.530 38.890 38.460 -0.167 0.000 1.218 1332 Y HN -0.563 7.694 8.280 0.065 0.062 0.508 1333 N N 2.613 121.304 118.700 -0.016 0.000 2.815 1333 N HA 0.108 4.759 4.740 -0.149 0.000 0.315 1333 N C -0.887 174.605 175.510 -0.031 0.000 1.320 1333 N CA -1.036 51.987 53.050 -0.045 0.000 0.846 1333 N CB 1.558 40.118 38.487 0.122 0.000 1.344 1333 N HN 0.019 8.355 8.380 -0.074 0.000 0.593 1334 F N 0.257 120.272 119.950 0.108 0.000 2.596 1334 F HA -0.208 4.360 4.527 0.069 0.000 0.342 1334 F C -0.634 175.247 175.800 0.135 0.000 1.074 1334 F CA -0.667 57.401 58.000 0.113 0.000 1.309 1334 F CB -0.419 38.664 39.000 0.139 0.000 0.970 1334 F HN 0.021 8.256 8.300 -0.110 0.000 0.623 1335 P HA -0.011 4.474 4.420 0.109 0.000 0.282 1335 P C -1.299 176.228 177.300 0.377 0.000 1.286 1335 P CA -0.750 62.485 63.100 0.225 0.000 0.777 1335 P CB 0.759 32.545 31.700 0.144 0.000 1.184 1336 Q N -1.233 118.767 119.800 0.333 0.000 2.841 1336 Q HA -0.310 4.293 4.340 0.438 0.000 0.330 1336 Q C -0.633 175.488 176.000 0.202 0.000 1.136 1336 Q CA 1.156 57.146 55.803 0.312 0.000 1.129 1336 Q CB -1.130 27.725 28.738 0.194 0.000 0.992 1336 Q HN 0.183 8.598 8.270 0.241 0.000 0.411 1337 M N 0.000 119.709 119.600 0.181 0.000 2.572 1337 M HA 0.000 4.528 4.480 0.080 0.000 0.227 1337 M CA 0.000 55.348 55.300 0.081 0.000 0.988 1337 M CB 0.000 32.632 32.600 0.054 0.000 1.302 1337 M HN 0.000 8.422 8.290 0.220 0.000 0.411