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 2l3q_1_A DATA FIRST_RESID 220 DATA SEQUENCE GPYAQPSINT PLPNLQNGPF YARVIQKRVP NAYDKTALAL EVGELVKVTK DATA SEQUENCE INMSGQWEGE CNGKRGHFPF THVRLLDQ 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 220 G HA2 0.000 nan 3.960 nan 0.000 0.000 220 G HA3 0.000 4.152 3.960 0.320 0.000 0.000 220 G C 0.000 175.061 174.900 0.269 0.000 0.000 220 G CA 0.000 45.225 45.100 0.209 0.000 0.000 221 P HA -0.005 4.399 4.420 0.095 0.073 0.242 221 P C -1.374 175.992 177.300 0.109 0.000 1.198 221 P CA 0.378 63.544 63.100 0.111 0.000 0.756 221 P CB 0.202 31.922 31.700 0.033 0.000 0.911 222 Y N -0.679 119.628 120.300 0.012 0.000 2.854 222 Y HA -0.352 4.140 4.550 0.005 0.061 0.372 222 Y C -0.223 175.682 175.900 0.009 0.000 1.330 222 Y CA 0.301 58.405 58.100 0.007 0.000 1.765 222 Y CB -2.315 36.147 38.460 0.003 0.000 1.277 222 Y HN -0.555 8.021 8.280 0.693 0.119 0.498 223 A N 1.387 124.261 122.820 0.089 0.000 2.783 223 A HA -0.456 4.007 4.320 0.042 -0.118 0.292 223 A C -1.226 176.400 177.584 0.070 0.000 1.495 223 A CA 0.843 52.919 52.037 0.066 0.000 0.787 223 A CB -1.610 17.431 19.000 0.068 0.000 1.017 223 A HN 0.480 8.647 8.150 0.028 0.000 0.516 224 Q N -2.832 117.012 119.800 0.072 0.000 2.943 224 Q HA 0.345 4.720 4.340 0.057 0.000 0.328 224 Q C -2.533 173.498 176.000 0.052 0.000 0.934 224 Q CA -3.240 52.603 55.803 0.068 0.000 0.782 224 Q CB 2.537 31.331 28.738 0.093 0.000 1.470 224 Q HN -0.090 8.151 8.270 0.064 0.067 0.503 225 P HA -0.136 4.302 4.420 0.030 0.000 0.260 225 P C -1.274 176.044 177.300 0.030 0.000 1.147 225 P CA 0.815 63.935 63.100 0.034 0.000 0.758 225 P CB 0.268 31.989 31.700 0.034 0.000 0.744 226 S N 1.523 117.238 115.700 0.024 0.000 2.560 226 S HA -0.307 4.542 4.470 0.025 -0.365 0.276 226 S C 0.891 175.506 174.600 0.024 0.000 1.350 226 S CA 0.922 59.135 58.200 0.021 0.000 1.024 226 S CB 0.538 63.745 63.200 0.012 0.000 0.864 226 S HN -0.259 8.064 8.310 0.022 0.000 0.536 227 I N 2.420 123.011 120.570 0.036 0.000 2.907 227 I HA -0.348 3.991 4.170 0.082 -0.120 0.285 227 I C -0.682 175.468 176.117 0.055 0.000 1.189 227 I CA 1.296 62.641 61.300 0.076 0.000 1.376 227 I CB -1.029 37.056 38.000 0.140 0.000 1.420 227 I HN 0.128 8.755 8.210 0.028 -0.400 0.544 228 N N 6.520 125.246 118.700 0.044 0.000 2.504 228 N HA 0.142 4.881 4.740 -0.001 0.000 0.280 228 N C -0.879 174.644 175.510 0.021 0.000 1.052 228 N CA -0.830 52.228 53.050 0.013 0.000 0.887 228 N CB 1.747 40.228 38.487 -0.010 0.000 1.323 228 N HN -0.375 8.032 8.380 0.044 0.000 0.509 229 T N -0.737 113.828 114.554 0.019 0.000 3.946 229 T HA -0.326 4.030 4.350 0.009 0.000 0.356 229 T C -2.130 172.593 174.700 0.039 0.000 0.758 229 T CA 0.958 63.068 62.100 0.016 0.000 1.911 229 T CB -0.958 67.906 68.868 -0.007 0.000 1.835 229 T HN 0.443 8.689 8.240 0.010 0.000 0.807 230 P HA 0.242 4.685 4.420 0.039 0.000 0.292 230 P C -1.591 175.752 177.300 0.071 0.000 1.308 230 P CA -1.508 61.630 63.100 0.064 0.000 0.933 230 P CB 1.578 33.323 31.700 0.076 0.000 1.217 231 L N 0.210 121.457 121.223 0.040 0.000 2.439 231 L HA 0.060 4.428 4.340 0.046 0.000 0.269 231 L C -1.179 175.707 176.870 0.026 0.000 1.179 231 L CA -1.411 53.449 54.840 0.033 0.000 0.828 231 L CB -0.934 41.133 42.059 0.015 0.000 1.106 231 L HN 0.030 8.275 8.230 0.025 0.000 0.467 232 P HA -0.130 4.295 4.420 0.009 0.000 0.261 232 P C -1.180 176.088 177.300 -0.052 0.000 1.183 232 P CA 0.437 63.536 63.100 -0.002 0.000 0.761 232 P CB 0.004 31.707 31.700 0.005 0.000 0.785 233 N N 1.574 120.211 118.700 -0.106 0.000 2.385 233 N HA -0.375 4.399 4.740 -0.191 -0.149 0.290 233 N C -1.798 173.635 175.510 -0.128 0.000 1.440 233 N CA 0.920 53.886 53.050 -0.139 0.000 0.633 233 N CB -0.211 38.207 38.487 -0.114 0.000 0.927 233 N HN 0.281 8.582 8.380 -0.131 0.000 0.496 234 L N 4.194 125.315 121.223 -0.170 0.000 2.862 234 L HA 0.177 4.421 4.340 -0.160 0.000 0.169 234 L C 0.356 176.957 176.870 -0.447 0.000 1.164 234 L CA 1.025 55.740 54.840 -0.208 0.000 0.858 234 L CB 0.334 42.315 42.059 -0.131 0.000 1.329 234 L HN 0.272 8.391 8.230 -0.186 0.000 0.514 235 Q N -1.664 117.866 119.800 -0.450 0.000 2.141 235 Q HA -0.166 3.299 4.340 -1.458 0.000 0.207 235 Q C 0.640 176.328 176.000 -0.520 0.000 0.996 235 Q CA 1.099 56.471 55.803 -0.719 0.000 0.850 235 Q CB -0.300 28.252 28.738 -0.309 0.000 0.952 235 Q HN -0.377 7.730 8.270 -0.271 0.000 0.512 236 N N 0.509 119.083 118.700 -0.210 0.000 2.251 236 N HA -0.170 4.558 4.740 -0.020 0.000 0.181 236 N C -0.104 175.323 175.510 -0.139 0.000 1.019 236 N CA 1.124 54.115 53.050 -0.098 0.000 0.862 236 N CB 0.504 38.955 38.487 -0.060 0.000 0.992 236 N HN 0.132 8.413 8.380 -0.165 0.000 0.429 237 G N -1.877 106.807 108.800 -0.194 0.000 3.426 237 G HA2 -0.151 3.767 3.960 -0.208 0.000 0.196 237 G HA3 -0.151 3.702 3.960 -0.179 0.000 0.196 237 G C -2.506 172.195 174.900 -0.333 0.000 1.763 237 G CA -0.214 44.755 45.100 -0.218 0.000 1.210 237 G HN -0.058 8.119 8.290 -0.189 0.000 0.472 238 P HA 0.630 4.556 4.420 -0.822 0.000 0.287 238 P C -1.877 175.027 177.300 -0.659 0.000 1.292 238 P CA -1.408 61.322 63.100 -0.616 0.000 0.879 238 P CB 2.242 33.682 31.700 -0.434 0.000 1.214 239 F N -7.783 111.911 119.950 -0.426 0.000 2.764 239 F HA 0.495 4.896 4.527 -0.646 -0.261 0.347 239 F C -1.804 173.653 175.800 -0.573 0.000 1.151 239 F CA -2.912 54.774 58.000 -0.523 0.000 1.021 239 F CB 1.319 40.111 39.000 -0.347 0.000 1.438 239 F HN -0.603 6.833 8.300 -1.440 0.000 0.516 240 Y N -3.124 117.306 120.300 0.217 0.000 2.549 240 Y HA 0.807 5.617 4.550 0.082 -0.210 0.339 240 Y C -0.500 175.447 175.900 0.079 0.000 1.053 240 Y CA -2.453 55.709 58.100 0.105 0.000 1.105 240 Y CB 3.973 42.462 38.460 0.047 0.000 1.258 240 Y HN -0.525 7.792 8.280 0.061 0.000 0.478 241 A N -0.426 122.521 122.820 0.212 0.000 2.429 241 A HA 0.586 5.116 4.320 0.060 -0.174 0.289 241 A C -2.009 175.613 177.584 0.063 0.000 1.043 241 A CA -0.916 51.175 52.037 0.090 0.000 0.722 241 A CB 2.828 21.862 19.000 0.058 0.000 1.243 241 A HN 0.694 8.986 8.150 0.236 0.000 0.415 242 R N 6.082 126.597 120.500 0.026 0.000 2.288 242 R HA 0.228 4.765 4.340 0.002 -0.195 0.330 242 R C -0.443 175.842 176.300 -0.025 0.000 1.069 242 R CA -0.762 55.337 56.100 -0.002 0.000 0.941 242 R CB 0.945 31.239 30.300 -0.011 0.000 0.998 242 R HN 0.523 8.806 8.270 0.022 0.000 0.452 243 V N 9.053 128.948 119.914 -0.031 0.000 2.415 243 V HA 0.059 4.148 4.120 -0.053 0.000 0.267 243 V C -0.939 175.106 176.094 -0.080 0.000 1.042 243 V CA -0.559 61.701 62.300 -0.066 0.000 1.000 243 V CB 0.562 32.322 31.823 -0.105 0.000 1.015 243 V HN 0.309 8.486 8.190 -0.022 0.000 0.478 244 I N 4.998 125.525 120.570 -0.072 0.000 3.226 244 I HA 0.128 4.262 4.170 -0.059 0.000 0.277 244 I C -0.164 175.903 176.117 -0.083 0.000 1.243 244 I CA 0.322 61.585 61.300 -0.062 0.000 1.459 244 I CB 0.085 38.062 38.000 -0.039 0.000 1.093 244 I HN -0.097 8.077 8.210 -0.059 0.000 0.453 245 Q N -0.593 119.124 119.800 -0.139 0.000 2.406 245 Q HA 0.118 4.357 4.340 -0.168 0.000 0.244 245 Q C -2.254 173.460 176.000 -0.476 0.000 0.884 245 Q CA -0.559 55.119 55.803 -0.208 0.000 0.813 245 Q CB 2.545 31.219 28.738 -0.107 0.000 1.368 245 Q HN -0.843 7.312 8.270 -0.146 0.027 0.439 246 K N 2.000 122.152 120.400 -0.412 0.000 2.466 246 K HA 0.204 4.034 4.320 -0.817 0.000 0.260 246 K C -0.820 175.578 176.600 -0.336 0.000 1.011 246 K CA -0.996 54.958 56.287 -0.555 0.000 0.871 246 K CB 2.360 34.521 32.500 -0.565 0.000 1.404 246 K HN 0.012 8.096 8.250 -0.276 0.000 0.450 247 R N 1.277 121.583 120.500 -0.324 0.000 2.549 247 R HA 0.307 4.583 4.340 -0.106 0.000 0.267 247 R C -1.286 174.957 176.300 -0.095 0.000 1.045 247 R CA -0.334 55.684 56.100 -0.137 0.000 1.115 247 R CB 1.669 31.947 30.300 -0.037 0.000 1.121 247 R HN 0.305 8.277 8.270 -0.496 0.000 0.543 248 V N 3.852 123.748 119.914 -0.030 0.000 2.247 248 V HA 0.353 4.469 4.120 -0.006 0.000 0.262 248 V C -2.184 173.940 176.094 0.049 0.000 1.096 248 V CA -3.274 59.028 62.300 0.002 0.000 0.895 248 V CB 0.513 32.334 31.823 -0.004 0.000 1.141 248 V HN 0.371 8.547 8.190 -0.022 0.000 0.478 249 P HA 0.405 4.890 4.420 0.107 0.000 0.288 249 P C -2.486 174.890 177.300 0.126 0.000 1.297 249 P CA -1.648 61.532 63.100 0.134 0.000 0.864 249 P CB 1.896 33.736 31.700 0.233 0.000 1.237 250 N N -3.679 115.093 118.700 0.121 0.000 2.471 250 N HA 0.008 4.813 4.740 0.108 0.000 0.288 250 N C 0.500 176.084 175.510 0.125 0.000 1.220 250 N CA -1.170 51.951 53.050 0.118 0.000 0.893 250 N CB 2.276 40.834 38.487 0.118 0.000 1.256 250 N HN -0.299 8.152 8.380 0.117 0.000 0.534 251 A N -2.562 120.328 122.820 0.117 0.000 2.168 251 A HA -0.122 4.404 4.320 0.076 -0.161 0.215 251 A C 0.503 178.170 177.584 0.138 0.000 1.152 251 A CA 2.096 54.193 52.037 0.099 0.000 0.716 251 A CB -0.413 18.634 19.000 0.078 0.000 0.794 251 A HN 0.534 8.749 8.150 0.108 0.000 0.465 252 Y N -1.059 119.249 120.300 0.013 0.000 2.516 252 Y HA -0.173 4.376 4.550 -0.002 0.000 0.291 252 Y C -0.959 174.948 175.900 0.011 0.000 1.131 252 Y CA -0.885 57.219 58.100 0.007 0.000 1.281 252 Y CB -0.066 38.401 38.460 0.011 0.000 1.013 252 Y HN -0.293 8.238 8.280 0.247 -0.103 0.554 253 D N -0.475 119.920 120.400 -0.008 0.000 2.435 253 D HA -0.015 4.524 4.640 -0.168 0.000 0.230 253 D C -0.429 175.840 176.300 -0.052 0.000 1.215 253 D CA -0.190 53.769 54.000 -0.067 0.000 0.947 253 D CB -0.575 40.239 40.800 0.022 0.000 1.048 253 D HN -0.638 7.628 8.370 0.092 0.160 0.512 254 K N 2.484 122.825 120.400 -0.099 0.000 6.395 254 K HA -0.466 3.802 4.320 -0.087 0.000 0.314 254 K C -0.733 175.801 176.600 -0.111 0.000 0.630 254 K CA 3.126 59.370 56.287 -0.072 0.000 1.058 254 K CB -0.963 31.591 32.500 0.089 0.000 0.792 254 K HN 0.067 8.216 8.250 -0.167 0.000 0.909 255 T N -5.868 108.603 114.554 -0.138 0.000 3.328 255 T HA 0.169 4.761 4.350 -0.031 -0.260 0.305 255 T C 0.131 174.818 174.700 -0.022 0.000 0.939 255 T CA -1.687 60.355 62.100 -0.097 0.000 0.950 255 T CB 1.245 70.002 68.868 -0.184 0.000 1.182 255 T HN -0.411 7.752 8.240 -0.128 0.000 0.545 256 A N 3.683 126.502 122.820 -0.002 0.000 2.598 256 A HA -0.241 3.976 4.320 -0.172 0.000 0.239 256 A C -0.729 177.011 177.584 0.260 0.000 1.032 256 A CA 0.941 53.012 52.037 0.057 0.000 0.760 256 A CB 0.478 19.574 19.000 0.160 0.000 0.946 256 A HN -0.020 8.006 8.150 -0.007 0.119 0.512 257 L N 2.138 123.655 121.223 0.489 0.000 2.584 257 L HA -0.194 4.411 4.340 0.249 -0.115 0.272 257 L C 0.604 177.652 176.870 0.296 0.000 1.195 257 L CA 0.497 55.580 54.840 0.404 0.000 0.920 257 L CB -1.276 41.063 42.059 0.467 0.000 1.173 257 L HN 0.043 8.596 8.230 0.538 0.000 0.489 258 A N 7.083 130.001 122.820 0.162 0.000 2.527 258 A HA -0.022 4.397 4.320 0.094 -0.042 0.313 258 A C -1.413 176.196 177.584 0.041 0.000 1.410 258 A CA -0.202 51.890 52.037 0.092 0.000 1.060 258 A CB -0.573 18.472 19.000 0.075 0.000 1.137 258 A HN 0.175 8.412 8.150 0.144 0.000 0.542 259 L N -1.493 119.725 121.223 -0.008 0.000 2.720 259 L HA 0.425 4.751 4.340 -0.023 0.000 0.261 259 L C -2.266 174.548 176.870 -0.094 0.000 1.046 259 L CA -1.607 53.208 54.840 -0.041 0.000 0.886 259 L CB 2.196 44.236 42.059 -0.031 0.000 1.493 259 L HN -0.770 7.442 8.230 -0.030 0.000 0.407 260 E N -1.061 119.088 120.200 -0.085 0.000 2.447 260 E HA 0.181 4.454 4.350 -0.127 0.000 0.258 260 E C -1.776 174.764 176.600 -0.100 0.000 0.916 260 E CA -2.183 54.159 56.400 -0.098 0.000 0.846 260 E CB 2.807 32.469 29.700 -0.064 0.000 1.517 260 E HN -0.131 8.190 8.360 -0.065 0.000 0.418 261 V N 0.850 120.708 119.914 -0.093 0.000 2.493 261 V HA -0.386 3.831 4.120 -0.096 -0.155 0.292 261 V C 1.321 177.379 176.094 -0.058 0.000 1.016 261 V CA 1.899 64.151 62.300 -0.081 0.000 1.097 261 V CB -1.559 30.223 31.823 -0.069 0.000 0.947 261 V HN 0.297 8.435 8.190 -0.088 0.000 0.479 262 G N 7.918 116.685 108.800 -0.055 0.000 2.184 262 G HA2 -0.324 3.614 3.960 -0.038 0.000 0.206 262 G HA3 -0.324 3.614 3.960 -0.038 0.000 0.206 262 G C -0.816 174.060 174.900 -0.040 0.000 0.995 262 G CA -0.215 44.860 45.100 -0.042 0.000 0.651 262 G HN 1.160 9.306 8.290 -0.062 0.107 0.511 263 E N -0.314 119.859 120.200 -0.045 0.000 2.292 263 E HA 0.433 4.760 4.350 -0.038 0.000 0.258 263 E C -1.759 174.823 176.600 -0.030 0.000 1.115 263 E CA -1.542 54.834 56.400 -0.039 0.000 0.929 263 E CB 1.649 31.326 29.700 -0.039 0.000 1.161 263 E HN -0.702 7.570 8.360 -0.055 0.055 0.453 264 L N -0.409 120.798 121.223 -0.026 0.000 2.354 264 L HA 0.471 4.975 4.340 0.008 -0.160 0.264 264 L C -1.666 175.215 176.870 0.019 0.000 1.008 264 L CA -0.906 53.927 54.840 -0.011 0.000 0.819 264 L CB 2.936 44.959 42.059 -0.061 0.000 1.339 264 L HN 0.247 8.458 8.230 -0.032 0.000 0.420 265 V N 0.408 120.368 119.914 0.078 0.000 3.102 265 V HA 0.304 4.475 4.120 0.085 0.000 0.312 265 V C -2.598 173.621 176.094 0.208 0.000 1.135 265 V CA -3.210 59.158 62.300 0.113 0.000 1.022 265 V CB 4.505 36.400 31.823 0.120 0.000 1.056 265 V HN 0.107 8.358 8.190 0.101 0.000 0.436 266 K N 5.187 125.698 120.400 0.185 0.000 2.521 266 K HA 0.490 5.153 4.320 0.259 -0.187 0.248 266 K C -0.837 175.760 176.600 -0.005 0.000 0.978 266 K CA -2.182 54.214 56.287 0.182 0.000 0.947 266 K CB 0.276 32.935 32.500 0.265 0.000 1.165 266 K HN 0.130 8.457 8.250 0.128 0.000 0.445 267 V N 8.120 127.976 119.914 -0.097 0.000 2.381 267 V HA -0.089 4.100 4.120 -0.050 -0.100 0.257 267 V C 0.248 176.092 176.094 -0.418 0.000 1.057 267 V CA 0.121 62.301 62.300 -0.200 0.000 1.013 267 V CB -1.703 29.991 31.823 -0.214 0.000 1.069 267 V HN 0.076 8.248 8.190 -0.030 0.000 0.484 268 T N 7.355 121.781 114.554 -0.213 0.000 2.995 268 T HA -0.212 3.971 4.350 -0.279 0.000 0.269 268 T C -0.247 174.338 174.700 -0.192 0.000 1.091 268 T CA 2.146 64.121 62.100 -0.208 0.000 1.128 268 T CB 0.051 68.862 68.868 -0.096 0.000 0.891 268 T HN 0.129 8.310 8.240 -0.099 0.000 0.492 269 K N 1.740 122.076 120.400 -0.106 0.000 2.316 269 K HA 0.198 4.510 4.320 -0.013 0.000 0.267 269 K C -1.619 175.049 176.600 0.114 0.000 1.025 269 K CA -1.877 54.420 56.287 0.017 0.000 0.896 269 K CB 0.567 33.133 32.500 0.110 0.000 1.124 269 K HN -0.860 7.294 8.250 -0.079 0.049 0.451 270 I N 1.189 121.824 120.570 0.109 0.000 2.562 270 I HA 0.314 4.916 4.170 0.719 0.000 0.301 270 I C -2.296 174.077 176.117 0.427 0.000 1.003 270 I CA -1.296 60.231 61.300 0.379 0.000 1.127 270 I CB 2.876 40.993 38.000 0.195 0.000 1.304 270 I HN 0.059 8.287 8.210 0.031 0.000 0.446 271 N N 2.050 121.114 118.700 0.608 0.000 3.344 271 N HA 0.139 4.997 4.740 0.198 0.000 0.296 271 N C -0.113 175.494 175.510 0.162 0.000 1.571 271 N CA -1.455 51.761 53.050 0.277 0.000 0.844 271 N CB 2.652 41.242 38.487 0.172 0.000 1.718 271 N HN -0.323 8.703 8.380 1.076 0.000 0.589 272 M N -3.901 115.712 119.600 0.023 0.000 2.216 272 M HA 0.119 4.596 4.480 -0.004 0.000 0.264 272 M C 1.137 177.341 176.300 -0.159 0.000 1.080 272 M CA 2.451 57.726 55.300 -0.041 0.000 1.153 272 M CB -0.370 32.208 32.600 -0.037 0.000 1.356 272 M HN 0.157 8.458 8.290 0.017 0.000 0.432 273 S N -2.247 113.326 115.700 -0.212 0.000 2.558 273 S HA 0.033 4.360 4.470 -0.239 0.000 0.217 273 S C 0.566 174.891 174.600 -0.458 0.000 0.975 273 S CA 1.098 59.136 58.200 -0.271 0.000 0.912 273 S CB 1.217 64.303 63.200 -0.191 0.000 0.776 273 S HN -0.271 8.114 8.310 -0.169 -0.177 0.526 274 G N 0.244 108.586 108.800 -0.763 0.000 2.157 274 G HA2 -0.317 2.125 3.960 -2.530 0.000 0.239 274 G HA3 -0.317 3.117 3.960 -0.876 0.000 0.239 274 G C -1.529 172.612 174.900 -1.265 0.000 0.982 274 G CA 0.026 44.316 45.100 -1.349 0.000 0.650 274 G HN -0.306 7.725 8.290 -0.653 -0.133 0.527 275 Q N 1.816 121.177 119.800 -0.733 0.000 2.655 275 Q HA 0.211 4.334 4.340 -0.361 0.000 0.228 275 Q C -1.305 174.602 176.000 -0.155 0.000 1.186 275 Q CA -1.357 54.215 55.803 -0.385 0.000 1.004 275 Q CB -0.071 28.546 28.738 -0.201 0.000 1.242 275 Q HN -0.630 7.470 8.270 -0.562 -0.167 0.558 276 W N 2.013 123.423 121.300 0.183 0.000 2.767 276 W HA 0.279 5.030 4.660 0.152 0.000 0.375 276 W C -1.924 174.714 176.519 0.197 0.000 1.461 276 W CA -2.852 54.608 57.345 0.191 0.000 1.415 276 W CB 0.860 30.475 29.460 0.259 0.000 1.581 276 W HN -0.572 7.368 8.180 -0.400 0.000 0.672 277 E N 0.020 120.496 120.200 0.461 0.000 2.151 277 E HA 0.522 5.225 4.350 0.316 -0.164 0.275 277 E C -0.235 176.509 176.600 0.239 0.000 0.936 277 E CA -1.334 55.243 56.400 0.294 0.000 0.777 277 E CB 2.924 32.720 29.700 0.160 0.000 1.108 277 E HN -0.123 8.506 8.360 0.448 0.000 0.401 278 G N 2.105 111.055 108.800 0.251 0.000 2.451 278 G HA2 0.304 4.344 3.960 0.133 0.000 0.303 278 G HA3 0.304 4.408 3.960 0.239 0.000 0.303 278 G C -2.356 172.618 174.900 0.124 0.000 1.166 278 G CA -1.377 43.836 45.100 0.188 0.000 0.884 278 G HN -0.010 8.360 8.290 0.286 0.092 0.514 279 E N 0.411 120.662 120.200 0.086 0.000 2.265 279 E HA 0.835 5.514 4.350 0.074 -0.285 0.262 279 E C -1.806 174.835 176.600 0.070 0.000 0.889 279 E CA -1.595 54.844 56.400 0.066 0.000 0.789 279 E CB 3.942 33.661 29.700 0.032 0.000 1.221 279 E HN -0.100 8.306 8.360 0.077 0.000 0.414 280 C N 7.853 127.195 119.300 0.070 0.000 2.362 280 C HA 0.342 4.837 4.460 0.058 0.000 0.309 280 C C -0.514 174.500 174.990 0.040 0.000 1.110 280 C CA -2.287 56.766 59.018 0.058 0.000 1.485 280 C CB 0.172 27.949 27.740 0.063 0.000 1.949 280 C HN 1.089 9.231 8.230 0.073 0.131 0.419 281 N N 8.104 126.822 118.700 0.031 0.000 2.716 281 N HA -0.344 4.407 4.740 0.018 0.000 0.250 281 N C -0.685 174.838 175.510 0.021 0.000 1.033 281 N CA 1.651 54.713 53.050 0.020 0.000 0.727 281 N CB -0.799 37.694 38.487 0.009 0.000 0.950 281 N HN 0.850 9.251 8.380 0.036 0.000 0.541 282 G N -7.201 101.615 108.800 0.026 0.000 2.218 282 G HA2 -0.382 3.591 3.960 0.021 0.000 0.216 282 G HA3 -0.382 3.590 3.960 0.020 0.000 0.216 282 G C -0.975 173.944 174.900 0.033 0.000 0.994 282 G CA -0.340 44.775 45.100 0.024 0.000 0.637 282 G HN 0.110 8.402 8.290 0.030 0.016 0.505 283 K N 2.524 122.951 120.400 0.044 0.000 2.143 283 K HA 0.138 4.490 4.320 0.054 0.000 0.272 283 K C -1.185 175.456 176.600 0.069 0.000 1.001 283 K CA -0.205 56.118 56.287 0.060 0.000 0.915 283 K CB 0.873 33.417 32.500 0.074 0.000 1.047 283 K HN -0.083 8.007 8.250 0.043 0.186 0.458 284 R N 1.763 122.304 120.500 0.068 0.000 2.923 284 R HA 0.963 5.558 4.340 0.073 -0.212 0.252 284 R C -0.501 175.848 176.300 0.081 0.000 1.130 284 R CA -2.428 53.710 56.100 0.063 0.000 1.043 284 R CB 3.797 34.113 30.300 0.027 0.000 1.205 284 R HN 0.265 8.573 8.270 0.064 0.000 0.495 285 G N -1.761 107.078 108.800 0.064 0.000 2.345 285 G HA2 0.081 3.975 3.960 -0.092 0.000 0.285 285 G HA3 0.081 4.092 3.960 0.066 -0.011 0.285 285 G C -3.431 171.510 174.900 0.069 0.000 1.297 285 G CA 0.154 45.264 45.100 0.016 0.000 0.875 285 G HN -0.341 7.990 8.290 0.068 0.000 0.506 286 H N -2.924 116.027 119.070 -0.197 0.000 2.877 286 H HA 0.665 5.434 4.556 0.093 -0.157 0.347 286 H C -2.198 172.927 175.328 -0.339 0.000 1.042 286 H CA -2.289 53.691 56.048 -0.113 0.000 1.276 286 H CB 2.606 32.327 29.762 -0.068 0.000 1.681 286 H HN 0.112 8.380 8.280 -0.020 0.000 0.521 287 F N 1.978 122.086 119.950 0.263 0.000 2.581 287 F HA 0.349 4.937 4.527 0.101 0.000 0.311 287 F C -2.665 173.237 175.800 0.171 0.000 1.113 287 F CA -2.405 55.715 58.000 0.201 0.000 0.935 287 F CB 3.572 42.734 39.000 0.269 0.000 1.232 287 F HN 0.257 8.819 8.300 0.437 0.000 0.445 288 P HA 0.136 4.614 4.420 -0.102 -0.119 0.275 288 P C -0.274 177.059 177.300 0.056 0.000 1.266 288 P CA -1.134 61.974 63.100 0.014 0.000 0.793 288 P CB 0.925 32.576 31.700 -0.081 0.000 1.074 289 F N -0.911 118.927 119.950 -0.187 0.000 2.771 289 F HA -0.193 4.405 4.527 0.118 0.000 0.299 289 F C 1.072 176.819 175.800 -0.089 0.000 1.177 289 F CA 1.812 59.768 58.000 -0.073 0.000 1.450 289 F CB 0.354 39.250 39.000 -0.173 0.000 1.114 289 F HN 0.671 8.960 8.300 -0.019 0.000 0.587 290 T N -1.727 112.725 114.554 -0.169 0.000 2.977 290 T HA -0.319 3.976 4.350 -0.092 0.000 0.271 290 T C 0.478 175.016 174.700 -0.270 0.000 1.105 290 T CA 2.623 64.560 62.100 -0.272 0.000 1.116 290 T CB -0.612 67.997 68.868 -0.432 0.000 0.878 290 T HN 0.262 8.261 8.240 -0.207 0.117 0.509 291 H N -4.215 114.810 119.070 -0.075 0.000 3.407 291 H HA 0.292 4.790 4.556 -0.096 0.000 0.222 291 H C -2.585 172.660 175.328 -0.137 0.000 1.357 291 H CA -2.472 53.517 56.048 -0.098 0.000 1.145 291 H CB -1.785 27.933 29.762 -0.073 0.000 2.622 291 H HN -0.694 7.398 8.280 -0.199 0.068 0.556 292 V N -5.108 114.762 119.914 -0.074 0.000 3.078 292 V HA 0.693 4.908 4.120 -0.061 -0.132 0.311 292 V C -1.469 174.421 176.094 -0.340 0.000 1.138 292 V CA -3.197 59.018 62.300 -0.140 0.000 1.007 292 V CB 3.650 35.453 31.823 -0.033 0.000 1.045 292 V HN -0.852 7.194 8.190 -0.240 0.000 0.432 293 R N 1.223 121.607 120.500 -0.194 0.000 2.388 293 R HA 0.399 4.595 4.340 -0.241 0.000 0.314 293 R C -1.797 174.456 176.300 -0.079 0.000 0.959 293 R CA -2.528 53.478 56.100 -0.157 0.000 0.851 293 R CB 1.127 31.386 30.300 -0.069 0.000 1.168 293 R HN 0.488 8.579 8.270 -0.107 0.116 0.472 294 L N 4.560 125.751 121.223 -0.054 0.000 2.331 294 L HA 0.208 4.658 4.340 -0.050 -0.140 0.278 294 L C 0.451 177.321 176.870 0.001 0.000 1.106 294 L CA -0.311 54.509 54.840 -0.033 0.000 0.824 294 L CB 1.267 43.316 42.059 -0.017 0.000 1.142 294 L HN 0.558 8.763 8.230 -0.041 0.000 0.443 295 L N 8.622 129.863 121.223 0.031 0.000 2.865 295 L HA 0.142 4.528 4.340 0.075 0.000 0.233 295 L C -1.071 175.837 176.870 0.064 0.000 1.320 295 L CA -1.443 53.453 54.840 0.092 0.000 1.225 295 L CB -1.218 40.972 42.059 0.218 0.000 1.542 295 L HN 1.045 9.178 8.230 0.040 0.121 0.432 296 D N 1.868 122.266 120.400 -0.003 0.000 2.836 296 D HA -0.305 4.301 4.640 -0.057 0.000 0.220 296 D C -1.024 175.301 176.300 0.042 0.000 1.094 296 D CA 1.906 55.902 54.000 -0.007 0.000 0.820 296 D CB 0.778 41.570 40.800 -0.013 0.000 1.171 296 D HN -0.598 7.674 8.370 -0.016 0.088 0.507 297 Q N 0.000 119.842 119.800 0.069 0.000 2.315 297 Q HA 0.000 4.351 4.340 0.018 0.000 0.214 297 Q CA 0.000 55.810 55.803 0.012 0.000 1.022 297 Q CB 0.000 28.686 28.738 -0.087 0.000 1.108 297 Q HN 0.000 8.370 8.270 0.167 0.000 0.481