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 2j5p_1_A DATA FIRST_RESID 1260 DATA SEQUENCE HGAEELDPLF DQAVQFVTEK RKASISGVQR QFRIGYNRAA RIIEQMEAQG DATA SEQUENCE IVSEQGHNGN REVLAPPPFD 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 1260 H HA 0.000 4.539 4.556 -0.029 0.000 0.000 1260 H C 0.000 175.299 175.328 -0.049 0.000 0.000 1260 H CA 0.000 56.026 56.048 -0.037 0.000 0.000 1260 H CB 0.000 29.736 29.762 -0.043 0.000 0.000 1261 G N -0.948 107.908 108.800 0.093 0.000 3.420 1261 G HA2 -0.095 3.868 3.960 0.006 0.000 0.142 1261 G HA3 -0.095 3.844 3.960 -0.036 0.000 0.142 1261 G C -0.731 174.157 174.900 -0.018 0.000 1.209 1261 G CA 0.131 45.233 45.100 0.004 0.000 1.454 1261 G HN 0.045 8.422 8.290 0.145 0.000 0.728 1262 A N 1.100 123.923 122.820 0.006 0.000 2.076 1262 A HA -0.056 4.382 4.320 0.003 -0.116 0.220 1262 A C 1.030 178.618 177.584 0.006 0.000 1.160 1262 A CA 1.952 53.995 52.037 0.010 0.000 0.653 1262 A CB -0.433 18.584 19.000 0.028 0.000 0.801 1262 A HN 0.180 8.340 8.150 0.017 0.000 0.455 1263 E N -3.655 116.558 120.200 0.021 0.000 2.130 1263 E HA -0.216 4.146 4.350 0.020 0.000 0.196 1263 E C 1.208 177.792 176.600 -0.026 0.000 0.998 1263 E CA 2.474 58.885 56.400 0.018 0.000 0.806 1263 E CB -0.154 29.588 29.700 0.071 0.000 0.738 1263 E HN 0.292 8.629 8.360 0.041 0.047 0.459 1264 E N -5.266 114.901 120.200 -0.054 0.000 2.367 1264 E HA 0.170 4.479 4.350 -0.069 0.000 0.204 1264 E C 0.530 177.068 176.600 -0.104 0.000 0.840 1264 E CA -0.018 56.331 56.400 -0.086 0.000 1.051 1264 E CB 1.349 30.976 29.700 -0.121 0.000 1.051 1264 E HN -0.515 7.802 8.360 -0.047 0.015 0.509 1265 L N 0.250 121.383 121.223 -0.150 0.000 2.466 1265 L HA -0.097 4.078 4.340 -0.275 0.000 0.257 1265 L C -0.755 176.094 176.870 -0.035 0.000 1.189 1265 L CA -0.263 54.444 54.840 -0.221 0.000 0.813 1265 L CB 0.928 42.729 42.059 -0.430 0.000 1.118 1265 L HN -0.116 8.033 8.230 -0.135 0.000 0.471 1266 D N 0.934 121.385 120.400 0.085 0.000 2.345 1266 D HA 0.151 4.844 4.640 0.087 0.000 0.247 1266 D C -0.275 176.128 176.300 0.172 0.000 1.108 1266 D CA -2.288 51.798 54.000 0.143 0.000 0.894 1266 D CB 1.327 42.240 40.800 0.189 0.000 1.203 1266 D HN 0.039 8.492 8.370 0.138 0.000 0.430 1267 P HA -0.114 4.368 4.420 0.104 0.000 0.218 1267 P C -0.148 177.252 177.300 0.167 0.000 1.146 1267 P CA 1.851 65.024 63.100 0.122 0.000 0.813 1267 P CB 0.190 31.944 31.700 0.090 0.000 0.778 1268 L N -6.336 115.019 121.223 0.220 0.000 2.640 1268 L HA 0.149 4.645 4.340 0.260 0.000 0.230 1268 L C 0.925 177.999 176.870 0.340 0.000 1.123 1268 L CA -0.194 54.832 54.840 0.310 0.000 0.900 1268 L CB 0.240 42.570 42.059 0.451 0.000 1.146 1268 L HN 0.228 8.971 8.230 0.205 -0.390 0.484 1269 F N 3.588 123.616 119.950 0.129 0.000 2.043 1269 F HA -0.592 3.961 4.527 0.044 0.000 0.297 1269 F C 0.891 176.763 175.800 0.120 0.000 1.118 1269 F CA 5.369 63.419 58.000 0.084 0.000 1.202 1269 F CB 0.054 39.081 39.000 0.045 0.000 0.965 1269 F HN 0.293 8.604 8.300 0.367 0.208 0.482 1270 D N -2.901 117.735 120.400 0.393 0.000 2.116 1270 D HA -0.452 4.375 4.640 0.311 0.000 0.193 1270 D C 2.252 178.668 176.300 0.193 0.000 0.998 1270 D CA 4.931 59.094 54.000 0.272 0.000 0.836 1270 D CB -0.788 40.142 40.800 0.217 0.000 0.951 1270 D HN 0.413 9.035 8.370 0.420 0.000 0.449 1271 Q N -1.040 118.909 119.800 0.249 0.000 2.119 1271 Q HA -0.263 4.197 4.340 0.199 0.000 0.201 1271 Q C 2.272 178.601 176.000 0.550 0.000 0.972 1271 Q CA 2.818 58.801 55.803 0.300 0.000 0.847 1271 Q CB -0.188 28.655 28.738 0.174 0.000 0.903 1271 Q HN -0.118 8.307 8.270 0.264 0.003 0.433 1272 A N 0.235 123.332 122.820 0.461 0.000 1.898 1272 A HA -0.249 4.168 4.320 0.162 0.000 0.216 1272 A C 2.109 179.650 177.584 -0.071 0.000 1.181 1272 A CA 3.234 55.277 52.037 0.010 0.000 0.620 1272 A CB -0.719 17.986 19.000 -0.491 0.000 0.819 1272 A HN 0.536 8.720 8.150 0.382 0.196 0.442 1273 V N 0.380 120.178 119.914 -0.193 0.000 2.295 1273 V HA -0.482 3.471 4.120 -0.277 0.000 0.246 1273 V C 1.874 177.963 176.094 -0.008 0.000 1.049 1273 V CA 4.373 66.564 62.300 -0.183 0.000 1.024 1273 V CB -0.609 31.131 31.823 -0.139 0.000 0.648 1273 V HN 0.543 8.501 8.190 -0.213 0.105 0.447 1274 Q N -0.059 119.800 119.800 0.098 0.000 2.170 1274 Q HA -0.222 4.182 4.340 0.106 0.000 0.203 1274 Q C 2.681 178.808 176.000 0.211 0.000 0.976 1274 Q CA 2.865 58.754 55.803 0.144 0.000 0.858 1274 Q CB 0.070 28.906 28.738 0.162 0.000 0.907 1274 Q HN -0.316 8.023 8.270 0.116 0.000 0.433 1275 F N 1.726 121.742 119.950 0.110 0.000 2.084 1275 F HA -0.251 4.351 4.527 0.125 0.000 0.296 1275 F C 1.613 177.441 175.800 0.046 0.000 1.111 1275 F CA 1.773 59.853 58.000 0.134 0.000 1.224 1275 F CB -0.009 39.184 39.000 0.322 0.000 0.991 1275 F HN 0.065 8.395 8.300 0.406 0.213 0.471 1276 V N -1.929 117.800 119.914 -0.308 0.000 2.453 1276 V HA -0.161 3.760 4.120 -0.699 -0.221 0.247 1276 V C 2.088 178.063 176.094 -0.197 0.000 1.048 1276 V CA 2.796 64.834 62.300 -0.437 0.000 1.049 1276 V CB -1.010 30.590 31.823 -0.373 0.000 0.672 1276 V HN 0.362 8.358 8.190 -0.143 0.108 0.457 1277 T N 0.023 114.525 114.554 -0.087 0.000 2.770 1277 T HA -0.210 4.200 4.350 -0.047 -0.088 0.263 1277 T C 2.662 177.365 174.700 0.005 0.000 1.039 1277 T CA 3.931 66.013 62.100 -0.030 0.000 1.142 1277 T CB -0.401 68.470 68.868 0.005 0.000 0.868 1277 T HN 0.188 8.280 8.240 -0.065 0.110 0.435 1278 E N 0.639 120.869 120.200 0.050 0.000 2.110 1278 E HA -0.259 4.133 4.350 0.070 0.000 0.193 1278 E C 1.873 178.508 176.600 0.058 0.000 0.988 1278 E CA 2.373 58.819 56.400 0.078 0.000 0.804 1278 E CB -0.132 29.645 29.700 0.129 0.000 0.745 1278 E HN -0.006 8.274 8.360 0.071 0.123 0.458 1279 K N -4.129 116.288 120.400 0.028 0.000 2.393 1279 K HA 0.000 4.346 4.320 0.044 0.000 0.193 1279 K C -0.862 175.709 176.600 -0.048 0.000 1.026 1279 K CA -0.139 56.148 56.287 0.000 0.000 1.064 1279 K CB 0.593 33.071 32.500 -0.036 0.000 0.833 1279 K HN -0.531 7.707 8.250 0.004 0.014 0.521 1280 R N -7.190 113.274 120.500 -0.060 0.000 3.946 1280 R HA -0.456 3.849 4.340 -0.055 0.002 0.329 1280 R C -1.670 174.578 176.300 -0.086 0.000 1.209 1280 R CA 1.513 57.578 56.100 -0.058 0.000 0.909 1280 R CB -2.280 28.004 30.300 -0.026 0.000 1.355 1280 R HN -0.565 7.410 8.270 -0.052 0.264 0.539 1281 K N -3.307 117.003 120.400 -0.149 0.000 2.535 1281 K HA 0.274 4.521 4.320 -0.121 0.000 0.251 1281 K C -2.279 174.147 176.600 -0.290 0.000 0.942 1281 K CA -0.879 55.309 56.287 -0.166 0.000 0.798 1281 K CB 4.264 36.694 32.500 -0.118 0.000 1.267 1281 K HN -0.431 7.644 8.250 -0.191 0.060 0.434 1282 A N 5.208 127.888 122.820 -0.233 0.000 2.273 1282 A HA 0.368 4.424 4.320 -0.441 0.000 0.315 1282 A C -2.404 175.063 177.584 -0.195 0.000 1.256 1282 A CA -1.078 50.789 52.037 -0.283 0.000 0.851 1282 A CB 1.835 20.700 19.000 -0.226 0.000 1.172 1282 A HN 0.127 8.182 8.150 -0.159 0.000 0.508 1283 S N 3.179 118.758 115.700 -0.202 0.000 2.538 1283 S HA 0.527 4.957 4.470 -0.067 0.000 0.288 1283 S C 0.260 174.825 174.600 -0.059 0.000 1.108 1283 S CA -1.782 56.366 58.200 -0.086 0.000 0.971 1283 S CB 2.748 65.928 63.200 -0.033 0.000 1.041 1283 S HN 0.097 8.223 8.310 -0.307 0.000 0.483 1284 I N 3.423 123.973 120.570 -0.033 0.000 2.252 1284 I HA -0.395 3.700 4.170 -0.126 0.000 0.245 1284 I C 1.426 177.574 176.117 0.051 0.000 1.102 1284 I CA 4.193 65.463 61.300 -0.051 0.000 1.385 1284 I CB -0.465 37.480 38.000 -0.091 0.000 1.064 1284 I HN -0.157 8.046 8.210 -0.012 0.000 0.414 1285 S N 0.031 115.798 115.700 0.111 0.000 2.368 1285 S HA -0.294 4.494 4.470 0.160 -0.222 0.224 1285 S C 2.342 177.018 174.600 0.127 0.000 1.029 1285 S CA 3.407 61.684 58.200 0.128 0.000 0.988 1285 S CB -0.584 62.676 63.200 0.101 0.000 0.838 1285 S HN 0.188 8.557 8.310 0.099 0.000 0.462 1286 G N 1.382 110.267 108.800 0.142 0.000 2.421 1286 G HA2 -0.246 3.896 3.960 0.304 0.000 0.216 1286 G HA3 -0.246 3.849 3.960 0.226 0.000 0.216 1286 G C 1.125 176.243 174.900 0.363 0.000 1.171 1286 G CA 2.312 47.570 45.100 0.263 0.000 0.775 1286 G HN 0.146 8.496 8.290 0.100 0.000 0.543 1287 V N 2.185 122.290 119.914 0.318 0.000 2.515 1287 V HA -0.468 3.847 4.120 0.324 0.000 0.250 1287 V C 2.298 178.460 176.094 0.114 0.000 1.058 1287 V CA 3.758 66.152 62.300 0.156 0.000 1.064 1287 V CB -0.446 31.237 31.823 -0.232 0.000 0.675 1287 V HN 0.017 8.316 8.190 0.183 0.000 0.461 1288 Q N 0.494 120.355 119.800 0.101 0.000 2.020 1288 Q HA -0.316 4.205 4.340 0.092 -0.126 0.202 1288 Q C 2.999 179.072 176.000 0.121 0.000 0.982 1288 Q CA 3.446 59.312 55.803 0.106 0.000 0.838 1288 Q CB -0.124 28.684 28.738 0.117 0.000 0.899 1288 Q HN -0.224 7.987 8.270 0.098 0.118 0.423 1289 R N -1.986 118.582 120.500 0.113 0.000 2.093 1289 R HA -0.186 4.192 4.340 0.064 0.000 0.224 1289 R C 2.621 178.955 176.300 0.056 0.000 1.101 1289 R CA 2.044 58.191 56.100 0.077 0.000 0.979 1289 R CB -0.191 30.148 30.300 0.066 0.000 0.877 1289 R HN -0.376 7.968 8.270 0.123 0.000 0.441 1290 Q N -1.855 117.990 119.800 0.075 0.000 2.187 1290 Q HA -0.149 4.117 4.340 -0.124 0.000 0.199 1290 Q C 2.000 178.003 176.000 0.005 0.000 0.957 1290 Q CA 2.701 58.475 55.803 -0.049 0.000 0.857 1290 Q CB 0.215 28.726 28.738 -0.377 0.000 0.929 1290 Q HN 0.115 8.355 8.270 0.130 0.108 0.453 1291 F N -4.720 115.152 119.950 -0.131 0.000 2.721 1291 F HA 0.175 4.643 4.527 -0.099 0.000 0.301 1291 F C -1.110 174.668 175.800 -0.038 0.000 1.096 1291 F CA 0.313 58.266 58.000 -0.077 0.000 1.308 1291 F CB 0.908 39.888 39.000 -0.033 0.000 1.086 1291 F HN -0.160 8.290 8.300 0.451 0.120 0.587 1292 R N -3.073 117.506 120.500 0.132 0.000 3.264 1292 R HA -0.382 4.078 4.340 0.069 -0.078 0.251 1292 R C -1.458 174.897 176.300 0.091 0.000 0.971 1292 R CA 0.737 56.884 56.100 0.077 0.000 0.658 1292 R CB -3.513 26.805 30.300 0.029 0.000 1.095 1292 R HN -0.185 7.945 8.270 0.140 0.224 0.443 1293 I N -6.523 114.114 120.570 0.112 0.000 2.689 1293 I HA 0.351 4.569 4.170 0.079 0.000 0.299 1293 I C -0.533 175.630 176.117 0.077 0.000 1.059 1293 I CA -2.552 58.803 61.300 0.092 0.000 1.055 1293 I CB 3.210 41.272 38.000 0.104 0.000 1.243 1293 I HN -0.480 7.705 8.210 0.127 0.101 0.425 1294 G N 1.677 110.519 108.800 0.069 0.000 2.474 1294 G HA2 -0.205 3.802 3.960 0.078 0.000 0.233 1294 G HA3 -0.205 3.814 3.960 0.099 0.000 0.233 1294 G C 0.368 175.324 174.900 0.095 0.000 1.278 1294 G CA -0.075 45.077 45.100 0.086 0.000 0.861 1294 G HN 0.116 8.444 8.290 0.062 0.000 0.567 1295 Y N 5.754 126.065 120.300 0.018 0.000 2.069 1295 Y HA -0.573 3.984 4.550 0.011 0.000 0.278 1295 Y C 0.956 176.861 175.900 0.009 0.000 1.175 1295 Y CA 4.310 62.417 58.100 0.012 0.000 1.134 1295 Y CB 0.260 38.725 38.460 0.008 0.000 0.965 1295 Y HN 0.486 8.912 8.280 0.242 0.000 0.498 1296 N N -2.881 115.840 118.700 0.035 0.000 2.094 1296 N HA -0.433 4.244 4.740 -0.105 0.000 0.191 1296 N C 2.354 177.795 175.510 -0.115 0.000 1.023 1296 N CA 3.368 56.388 53.050 -0.050 0.000 0.857 1296 N CB -1.088 37.430 38.487 0.051 0.000 1.013 1296 N HN 0.348 8.848 8.380 0.201 0.000 0.426 1297 R N 0.366 120.828 120.500 -0.062 0.000 2.073 1297 R HA -0.353 3.971 4.340 -0.028 0.000 0.234 1297 R C 1.816 178.053 176.300 -0.105 0.000 1.134 1297 R CA 3.243 59.316 56.100 -0.046 0.000 0.952 1297 R CB -0.163 30.140 30.300 0.005 0.000 0.850 1297 R HN -0.343 7.813 8.270 -0.018 0.103 0.433 1298 A N -1.131 121.595 122.820 -0.157 0.000 1.892 1298 A HA -0.383 3.821 4.320 -0.192 0.000 0.218 1298 A C 1.691 179.117 177.584 -0.265 0.000 1.188 1298 A CA 3.268 55.178 52.037 -0.211 0.000 0.631 1298 A CB -0.709 18.174 19.000 -0.194 0.000 0.822 1298 A HN -0.123 7.949 8.150 -0.130 0.000 0.447 1299 A N -2.717 119.860 122.820 -0.405 0.000 2.019 1299 A HA -0.294 3.850 4.320 -0.294 0.000 0.219 1299 A C 2.220 179.702 177.584 -0.171 0.000 1.164 1299 A CA 2.740 54.570 52.037 -0.346 0.000 0.644 1299 A CB -0.889 17.812 19.000 -0.498 0.000 0.805 1299 A HN 0.357 8.174 8.150 -0.555 0.000 0.449 1300 R N -0.678 119.743 120.500 -0.130 0.000 2.062 1300 R HA -0.272 4.048 4.340 -0.033 0.000 0.231 1300 R C 2.278 178.589 176.300 0.017 0.000 1.136 1300 R CA 3.293 59.368 56.100 -0.042 0.000 0.948 1300 R CB 0.050 30.337 30.300 -0.021 0.000 0.845 1300 R HN -0.423 7.609 8.270 -0.165 0.139 0.430 1301 I N 0.348 120.920 120.570 0.002 0.000 2.226 1301 I HA -0.353 4.190 4.170 0.294 -0.196 0.245 1301 I C 2.709 178.818 176.117 -0.014 0.000 1.100 1301 I CA 4.154 65.491 61.300 0.060 0.000 1.374 1301 I CB 0.059 38.000 38.000 -0.099 0.000 1.057 1301 I HN 0.394 8.572 8.210 -0.052 0.000 0.413 1302 I N -1.159 119.346 120.570 -0.109 0.000 2.394 1302 I HA -0.544 3.523 4.170 -0.171 0.000 0.251 1302 I C 1.943 178.044 176.117 -0.026 0.000 1.136 1302 I CA 4.330 65.559 61.300 -0.118 0.000 1.425 1302 I CB -0.338 37.573 38.000 -0.147 0.000 1.079 1302 I HN 0.181 8.310 8.210 -0.135 0.000 0.425 1303 E N 0.622 120.818 120.200 -0.006 0.000 2.031 1303 E HA -0.406 3.946 4.350 0.002 0.000 0.193 1303 E C 2.772 179.417 176.600 0.074 0.000 0.994 1303 E CA 3.831 60.241 56.400 0.017 0.000 0.800 1303 E CB -0.270 29.430 29.700 -0.000 0.000 0.752 1303 E HN 0.009 8.128 8.360 -0.030 0.223 0.447 1304 Q N -0.871 119.018 119.800 0.149 0.000 2.135 1304 Q HA -0.302 4.079 4.340 0.069 0.000 0.204 1304 Q C 2.694 178.894 176.000 0.333 0.000 0.981 1304 Q CA 2.931 58.851 55.803 0.194 0.000 0.856 1304 Q CB -0.149 28.694 28.738 0.174 0.000 0.902 1304 Q HN 0.164 8.524 8.270 0.151 0.000 0.425 1305 M N -0.666 119.186 119.600 0.420 0.000 2.149 1305 M HA -0.457 4.336 4.480 0.522 0.000 0.261 1305 M C 1.830 178.207 176.300 0.129 0.000 1.064 1305 M CA 4.191 59.645 55.300 0.256 0.000 1.102 1305 M CB -0.232 32.332 32.600 -0.060 0.000 1.369 1305 M HN -0.169 8.222 8.290 0.340 0.103 0.408 1306 E N -0.255 119.991 120.200 0.076 0.000 2.150 1306 E HA -0.232 4.357 4.350 0.026 -0.224 0.193 1306 E C 2.206 178.832 176.600 0.042 0.000 0.985 1306 E CA 2.546 58.969 56.400 0.038 0.000 0.814 1306 E CB 0.042 29.753 29.700 0.018 0.000 0.752 1306 E HN -0.328 7.951 8.360 0.076 0.127 0.466 1307 A N -1.536 121.316 122.820 0.054 0.000 2.014 1307 A HA -0.125 4.205 4.320 0.016 0.000 0.218 1307 A C 1.960 179.562 177.584 0.029 0.000 1.163 1307 A CA 2.223 54.276 52.037 0.027 0.000 0.652 1307 A CB -0.296 18.707 19.000 0.007 0.000 0.808 1307 A HN -0.396 7.659 8.150 0.076 0.141 0.449 1308 Q N -3.737 116.106 119.800 0.070 0.000 2.354 1308 Q HA 0.018 4.376 4.340 0.030 0.000 0.203 1308 Q C 0.883 176.922 176.000 0.066 0.000 0.933 1308 Q CA 0.192 56.038 55.803 0.072 0.000 0.901 1308 Q CB 0.954 29.783 28.738 0.151 0.000 1.007 1308 Q HN 0.177 8.386 8.270 0.119 0.132 0.495 1309 G N -2.505 106.331 108.800 0.061 0.000 2.148 1309 G HA2 -0.312 3.667 3.960 0.032 0.000 0.203 1309 G HA3 -0.312 3.664 3.960 0.026 0.000 0.203 1309 G C -0.320 174.601 174.900 0.034 0.000 0.993 1309 G CA 0.264 45.386 45.100 0.037 0.000 0.661 1309 G HN -0.192 8.006 8.290 0.070 0.133 0.518 1310 I N -2.070 118.530 120.570 0.049 0.000 2.480 1310 I HA -0.007 4.169 4.170 0.011 0.000 0.251 1310 I C -0.738 175.366 176.117 -0.023 0.000 1.124 1310 I CA 1.330 62.639 61.300 0.015 0.000 1.444 1310 I CB 0.775 38.782 38.000 0.011 0.000 1.098 1310 I HN 0.382 8.516 8.210 0.083 0.126 0.428 1311 V N -5.911 113.993 119.914 -0.017 0.000 2.864 1311 V HA 1.097 5.419 4.120 -0.048 -0.231 0.314 1311 V C -0.830 175.254 176.094 -0.017 0.000 1.073 1311 V CA -3.689 58.590 62.300 -0.035 0.000 0.956 1311 V CB 2.662 34.452 31.823 -0.056 0.000 1.023 1311 V HN -0.622 7.466 8.190 0.009 0.108 0.435 1312 S N 1.165 116.852 115.700 -0.021 0.000 2.745 1312 S HA 0.285 4.751 4.470 -0.007 0.000 0.292 1312 S C -0.826 173.769 174.600 -0.009 0.000 1.127 1312 S CA -2.373 55.819 58.200 -0.012 0.000 1.007 1312 S CB 1.801 64.993 63.200 -0.013 0.000 1.165 1312 S HN 0.745 8.927 8.310 -0.030 0.111 0.544 1313 E N 0.649 120.846 120.200 -0.005 0.000 2.384 1313 E HA -0.164 4.187 4.350 0.001 0.000 0.266 1313 E C 0.242 176.843 176.600 0.002 0.000 1.012 1313 E CA 1.166 57.566 56.400 -0.000 0.000 0.901 1313 E CB 0.359 30.060 29.700 0.001 0.000 0.967 1313 E HN 0.006 8.363 8.360 -0.005 0.000 0.435 1314 Q N 3.663 123.468 119.800 0.009 0.000 2.311 1314 Q HA -0.062 4.429 4.340 0.020 -0.139 0.272 1314 Q C 0.464 176.481 176.000 0.027 0.000 1.012 1314 Q CA 0.933 56.748 55.803 0.021 0.000 0.891 1314 Q CB 0.494 29.248 28.738 0.028 0.000 1.201 1314 Q HN 0.194 8.470 8.270 0.008 0.000 0.391 1315 G N 3.970 112.793 108.800 0.038 0.000 2.780 1315 G HA2 0.284 4.246 3.960 0.002 0.000 0.198 1315 G HA3 0.284 4.258 3.960 0.022 0.000 0.198 1315 G C -0.584 174.364 174.900 0.081 0.000 1.067 1315 G CA 0.010 45.128 45.100 0.030 0.000 0.765 1315 G HN 0.538 8.856 8.290 0.047 0.000 0.581 1316 H N 1.833 120.903 119.070 -0.001 0.000 2.816 1316 H HA 0.183 4.740 4.556 0.001 0.000 0.250 1316 H C -0.832 174.500 175.328 0.007 0.000 1.562 1316 H CA -1.401 54.648 56.048 0.001 0.000 1.630 1316 H CB 2.052 31.814 29.762 -0.001 0.000 1.618 1316 H HN -0.028 8.347 8.280 0.158 0.000 0.912 1317 N N -0.601 118.109 118.700 0.016 0.000 2.602 1317 N HA -0.109 4.641 4.740 0.016 0.000 0.238 1317 N C 0.008 175.505 175.510 -0.023 0.000 1.084 1317 N CA -0.065 52.961 53.050 -0.040 0.000 0.952 1317 N CB -0.848 37.566 38.487 -0.121 0.000 1.244 1317 N HN 0.203 8.421 8.380 -0.271 0.000 0.512 1318 G N 1.661 110.482 108.800 0.035 0.000 2.148 1318 G HA2 -0.550 3.451 3.960 0.068 0.000 0.254 1318 G HA3 -0.550 3.587 3.960 0.083 -0.126 0.254 1318 G C -1.233 173.689 174.900 0.037 0.000 0.981 1318 G CA 0.252 45.387 45.100 0.058 0.000 0.670 1318 G HN 0.227 8.622 8.290 0.049 -0.076 0.528 1319 N N 0.225 118.950 118.700 0.041 0.000 2.422 1319 N HA 0.093 4.839 4.740 0.010 0.000 0.266 1319 N C -1.434 174.090 175.510 0.023 0.000 1.007 1319 N CA -0.089 52.983 53.050 0.037 0.000 0.941 1319 N CB 1.307 39.848 38.487 0.090 0.000 1.115 1319 N HN -0.183 8.178 8.380 0.061 0.055 0.492 1320 R N 2.458 122.948 120.500 -0.016 0.000 2.532 1320 R HA 0.395 4.726 4.340 -0.014 0.000 0.295 1320 R C -1.629 174.644 176.300 -0.045 0.000 0.968 1320 R CA -1.584 54.497 56.100 -0.032 0.000 0.916 1320 R CB 3.445 33.710 30.300 -0.059 0.000 1.124 1320 R HN 0.127 8.377 8.270 -0.034 0.000 0.463 1321 E N 3.006 123.185 120.200 -0.035 0.000 2.259 1321 E HA -0.029 4.296 4.350 -0.040 0.000 0.281 1321 E C -1.298 175.271 176.600 -0.052 0.000 1.027 1321 E CA -0.685 55.691 56.400 -0.039 0.000 0.838 1321 E CB 1.287 30.972 29.700 -0.025 0.000 1.066 1321 E HN 0.334 8.679 8.360 -0.026 0.000 0.401 1322 V N 6.768 126.644 119.914 -0.063 0.000 2.385 1322 V HA 0.038 4.282 4.120 -0.076 -0.169 0.269 1322 V C 0.025 176.093 176.094 -0.043 0.000 1.043 1322 V CA -0.073 62.185 62.300 -0.069 0.000 0.906 1322 V CB -0.341 31.426 31.823 -0.094 0.000 0.995 1322 V HN 0.525 8.678 8.190 -0.062 0.000 0.467 1323 L N 5.783 126.987 121.223 -0.033 0.000 2.638 1323 L HA 0.291 4.620 4.340 -0.018 0.000 0.232 1323 L C -0.127 176.737 176.870 -0.011 0.000 1.099 1323 L CA -0.035 54.794 54.840 -0.018 0.000 0.883 1323 L CB -0.015 42.037 42.059 -0.011 0.000 1.136 1323 L HN 0.928 9.017 8.230 -0.036 0.119 0.492 1324 A N 0.868 123.679 122.820 -0.015 0.000 2.290 1324 A HA 0.404 4.726 4.320 0.003 0.000 0.310 1324 A C -2.874 174.706 177.584 -0.006 0.000 1.202 1324 A CA -2.675 49.360 52.037 -0.004 0.000 0.837 1324 A CB 0.519 19.522 19.000 0.005 0.000 1.139 1324 A HN -0.804 7.330 8.150 -0.027 0.000 0.509 1325 P HA 0.332 4.756 4.420 0.007 0.000 0.279 1325 P C -1.893 175.421 177.300 0.023 0.000 1.252 1325 P CA -1.967 61.139 63.100 0.011 0.000 0.811 1325 P CB -0.377 31.331 31.700 0.013 0.000 1.035 1326 P HA -0.039 4.422 4.420 0.067 0.000 0.270 1326 P C -0.733 176.608 177.300 0.069 0.000 1.221 1326 P CA -1.118 62.023 63.100 0.067 0.000 0.788 1326 P CB -0.830 30.923 31.700 0.089 0.000 0.904 1327 P HA -0.113 4.306 4.420 -0.002 0.000 0.217 1327 P C -0.302 176.976 177.300 -0.037 0.000 1.151 1327 P CA 1.950 65.073 63.100 0.039 0.000 0.828 1327 P CB 0.225 31.980 31.700 0.091 0.000 0.788 1328 F N -2.430 117.535 119.950 0.024 0.000 2.399 1328 F HA -0.006 4.532 4.527 0.018 0.000 0.282 1328 F C 0.158 175.968 175.800 0.017 0.000 1.027 1328 F CA 0.844 58.856 58.000 0.020 0.000 1.333 1328 F CB 1.115 40.126 39.000 0.019 0.000 1.132 1328 F HN -0.328 8.160 8.300 0.314 0.000 0.590 1329 D N 0.000 120.530 120.400 0.216 0.000 6.856 1329 D HA 0.000 4.693 4.640 0.088 0.000 0.175 1329 D CA 0.000 54.073 54.000 0.122 0.000 0.868 1329 D CB 0.000 40.872 40.800 0.119 0.000 0.688 1329 D HN 0.000 8.514 8.370 0.240 0.000 0.683