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 2k7a_1_B DATA FIRST_RESID 232 DATA SEQUENCE NNLETYEWYN KSISRDKAEK LLLDTGKEGA FMVRDSRTPG TYTVSVFTKA DATA SEQUENCE IISENPCIKH YHIKETNDSP KRYYVAEKYV FDSIPLLIQY HQYNGGGLVT DATA SEQUENCE RLRYPVCG 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 232 N HA 0.000 4.770 4.740 0.050 0.000 0.220 232 N C 0.000 175.470 175.510 -0.066 0.000 1.280 232 N CA 0.000 53.080 53.050 0.050 0.000 0.885 232 N CB 0.000 38.571 38.487 0.139 0.000 1.341 233 N N 2.541 121.189 118.700 -0.086 0.000 2.605 233 N HA 0.111 4.736 4.740 -0.191 0.000 0.258 233 N C 0.428 175.760 175.510 -0.296 0.000 1.156 233 N CA -0.502 52.442 53.050 -0.177 0.000 1.008 233 N CB -0.522 37.883 38.487 -0.137 0.000 1.354 233 N HN 0.297 8.653 8.380 -0.040 0.000 0.509 234 L N 3.883 124.799 121.223 -0.512 0.000 2.558 234 L HA 0.038 4.202 4.340 -0.293 0.000 0.225 234 L C 1.226 177.744 176.870 -0.588 0.000 1.128 234 L CA 0.848 55.295 54.840 -0.654 0.000 0.868 234 L CB 0.335 41.586 42.059 -1.347 0.000 1.006 234 L HN -0.141 7.720 8.230 -0.614 0.000 0.454 235 E N -2.054 117.911 120.200 -0.391 0.000 2.396 235 E HA -0.286 4.117 4.350 0.088 0.000 0.200 235 E C 0.957 177.420 176.600 -0.230 0.000 1.023 235 E CA 2.263 58.585 56.400 -0.130 0.000 0.857 235 E CB -0.496 29.159 29.700 -0.075 0.000 0.775 235 E HN -0.355 7.837 8.360 -0.400 -0.072 0.525 236 T N -4.266 110.042 114.554 -0.410 0.000 2.942 236 T HA -0.190 3.975 4.350 -0.308 0.000 0.265 236 T C 0.694 175.084 174.700 -0.516 0.000 1.062 236 T CA 1.686 63.500 62.100 -0.476 0.000 1.139 236 T CB 0.504 68.999 68.868 -0.622 0.000 0.883 236 T HN -0.690 7.183 8.240 -0.483 0.078 0.468 237 Y N 1.874 121.949 120.300 -0.374 0.000 2.286 237 Y HA -0.109 4.252 4.550 -0.315 0.000 0.347 237 Y C -0.164 175.413 175.900 -0.539 0.000 1.351 237 Y CA -1.137 56.622 58.100 -0.568 0.000 1.640 237 Y CB 0.831 38.483 38.460 -1.347 0.000 1.560 237 Y HN -0.405 7.307 8.280 -0.757 0.114 0.574 238 E N -1.984 117.971 120.200 -0.408 0.000 2.175 238 E HA -0.050 4.198 4.350 -0.169 0.000 0.195 238 E C 1.456 177.924 176.600 -0.221 0.000 0.934 238 E CA 1.413 57.675 56.400 -0.229 0.000 0.870 238 E CB 0.579 30.234 29.700 -0.075 0.000 0.838 238 E HN 0.218 8.280 8.360 -0.497 0.000 0.474 239 W N -2.142 119.211 121.300 0.089 0.000 2.364 239 W HA -0.215 4.407 4.660 -0.063 0.000 0.281 239 W C 0.080 176.669 176.519 0.117 0.000 1.219 239 W CA -0.022 57.357 57.345 0.056 0.000 1.220 239 W CB -0.998 28.557 29.460 0.158 0.000 1.127 239 W HN -0.414 7.339 8.180 -0.712 0.000 0.556 240 Y N 2.049 122.191 120.300 -0.263 0.000 2.436 240 Y HA -0.219 4.357 4.550 0.043 0.000 0.336 240 Y C -1.759 174.061 175.900 -0.133 0.000 1.049 240 Y CA 1.667 59.665 58.100 -0.169 0.000 1.294 240 Y CB 0.217 38.442 38.460 -0.391 0.000 1.179 240 Y HN -0.353 7.521 8.280 -0.614 0.038 0.520 241 N N 7.661 125.960 118.700 -0.668 0.000 2.571 241 N HA 0.228 4.703 4.740 -0.441 0.000 0.286 241 N C -0.641 174.534 175.510 -0.558 0.000 1.138 241 N CA -0.013 52.739 53.050 -0.498 0.000 0.859 241 N CB 2.782 41.137 38.487 -0.220 0.000 1.414 241 N HN -0.239 7.733 8.380 -0.680 0.000 0.529 242 K N 1.414 121.479 120.400 -0.558 0.000 2.242 242 K HA -0.032 4.080 4.320 -0.347 0.000 0.200 242 K C 0.147 176.638 176.600 -0.182 0.000 1.050 242 K CA 1.900 57.975 56.287 -0.353 0.000 0.981 242 K CB -0.139 32.202 32.500 -0.266 0.000 0.795 242 K HN 0.107 8.038 8.250 -0.531 0.000 0.477 243 S N -0.681 114.928 115.700 -0.153 0.000 2.723 243 S HA -0.095 4.330 4.470 -0.075 0.000 0.231 243 S C -0.988 173.561 174.600 -0.085 0.000 0.967 243 S CA 1.434 59.577 58.200 -0.094 0.000 0.958 243 S CB -0.314 62.840 63.200 -0.076 0.000 0.778 243 S HN -0.042 8.161 8.310 -0.179 0.000 0.537 244 I N -1.905 118.603 120.570 -0.103 0.000 2.545 244 I HA 0.126 4.260 4.170 -0.060 0.000 0.292 244 I C -2.288 173.789 176.117 -0.066 0.000 1.040 244 I CA -1.472 59.783 61.300 -0.076 0.000 1.068 244 I CB 2.606 40.560 38.000 -0.077 0.000 1.251 244 I HN -0.891 7.089 8.210 -0.139 0.147 0.424 245 S N 5.907 121.580 115.700 -0.045 0.000 2.738 245 S HA 0.192 4.637 4.470 -0.041 0.000 0.284 245 S C 1.024 175.610 174.600 -0.023 0.000 1.146 245 S CA -1.395 56.783 58.200 -0.036 0.000 0.997 245 S CB 1.948 65.129 63.200 -0.032 0.000 1.081 245 S HN 0.087 8.373 8.310 -0.041 0.000 0.553 246 R N 0.424 120.909 120.500 -0.025 0.000 2.080 246 R HA -0.369 3.992 4.340 0.035 0.000 0.236 246 R C 2.154 178.459 176.300 0.008 0.000 1.137 246 R CA 4.601 60.696 56.100 -0.009 0.000 0.943 246 R CB -0.132 30.120 30.300 -0.081 0.000 0.846 246 R HN 0.484 8.732 8.270 -0.036 0.000 0.431 247 D N -0.759 119.632 120.400 -0.015 0.000 2.133 247 D HA -0.216 4.419 4.640 -0.010 0.000 0.195 247 D C 2.230 178.520 176.300 -0.017 0.000 0.997 247 D CA 3.414 57.405 54.000 -0.015 0.000 0.840 247 D CB -0.813 39.974 40.800 -0.022 0.000 0.947 247 D HN 0.031 8.385 8.370 -0.027 0.000 0.452 248 K N -1.287 119.102 120.400 -0.020 0.000 2.155 248 K HA -0.209 4.093 4.320 -0.029 0.000 0.203 248 K C 1.980 178.567 176.600 -0.022 0.000 1.052 248 K CA 2.424 58.696 56.287 -0.025 0.000 0.948 248 K CB -0.198 32.285 32.500 -0.029 0.000 0.728 248 K HN -0.054 8.180 8.250 -0.021 0.003 0.448 249 A N 0.456 123.273 122.820 -0.005 0.000 1.898 249 A HA -0.207 4.111 4.320 -0.003 0.000 0.216 249 A C 2.234 179.817 177.584 -0.001 0.000 1.181 249 A CA 3.146 55.189 52.037 0.011 0.000 0.620 249 A CB -0.981 18.049 19.000 0.050 0.000 0.819 249 A HN 0.479 8.395 8.150 -0.000 0.234 0.442 250 E N -1.825 118.379 120.200 0.007 0.000 2.072 250 E HA -0.386 3.927 4.350 -0.061 0.000 0.191 250 E C 2.420 178.949 176.600 -0.117 0.000 0.985 250 E CA 3.040 59.416 56.400 -0.041 0.000 0.801 250 E CB -0.080 29.623 29.700 0.006 0.000 0.750 250 E HN 0.435 8.705 8.360 0.030 0.108 0.452 251 K N -0.226 120.125 120.400 -0.083 0.000 2.007 251 K HA -0.230 4.014 4.320 -0.126 0.000 0.206 251 K C 2.107 178.647 176.600 -0.100 0.000 1.047 251 K CA 2.834 59.062 56.287 -0.097 0.000 0.937 251 K CB 0.124 32.586 32.500 -0.062 0.000 0.718 251 K HN -0.617 7.603 8.250 -0.051 0.000 0.438 252 L N -0.599 120.586 121.223 -0.063 0.000 2.021 252 L HA -0.398 3.921 4.340 -0.035 0.000 0.215 252 L C 1.992 178.838 176.870 -0.039 0.000 1.074 252 L CA 3.108 57.923 54.840 -0.041 0.000 0.760 252 L CB -0.021 42.023 42.059 -0.025 0.000 0.889 252 L HN -0.007 8.081 8.230 -0.051 0.111 0.433 253 L N -4.341 116.847 121.223 -0.058 0.000 2.131 253 L HA -0.296 4.110 4.340 0.110 0.000 0.210 253 L C 2.633 179.367 176.870 -0.226 0.000 1.092 253 L CA 2.365 57.194 54.840 -0.019 0.000 0.759 253 L CB -0.349 41.718 42.059 0.012 0.000 0.903 253 L HN -0.590 7.600 8.230 -0.066 0.000 0.435 254 L N -1.282 119.693 121.223 -0.412 0.000 2.083 254 L HA -0.456 3.277 4.340 -1.012 0.000 0.209 254 L C 0.965 177.732 176.870 -0.171 0.000 1.083 254 L CA 2.759 57.298 54.840 -0.502 0.000 0.752 254 L CB -0.225 41.628 42.059 -0.343 0.000 0.899 254 L HN -0.672 7.243 8.230 -0.306 0.132 0.433 255 D N -4.455 115.900 120.400 -0.075 0.000 2.149 255 D HA -0.198 4.434 4.640 -0.012 0.000 0.198 255 D C 2.134 178.472 176.300 0.063 0.000 0.990 255 D CA 2.627 56.625 54.000 -0.004 0.000 0.839 255 D CB 0.139 40.939 40.800 -0.000 0.000 0.948 255 D HN -0.430 7.769 8.370 -0.091 0.117 0.460 256 T N 0.053 114.684 114.554 0.129 0.000 2.684 256 T HA -0.242 4.198 4.350 0.150 0.000 0.267 256 T C 0.660 175.482 174.700 0.204 0.000 1.036 256 T CA 2.010 64.229 62.100 0.198 0.000 1.148 256 T CB 0.238 69.286 68.868 0.300 0.000 0.863 256 T HN -0.519 7.670 8.240 0.108 0.116 0.436 257 G N 0.446 109.475 108.800 0.381 0.000 2.305 257 G HA2 -0.278 4.003 3.960 0.535 0.000 0.287 257 G HA3 -0.278 3.787 3.960 0.174 0.000 0.287 257 G C -1.443 173.527 174.900 0.117 0.000 1.036 257 G CA 0.707 46.000 45.100 0.321 0.000 0.887 257 G HN -0.413 8.188 8.290 0.518 0.000 0.505 258 K N -0.948 119.439 120.400 -0.023 0.000 2.378 258 K HA 0.263 4.444 4.320 -0.232 0.000 0.252 258 K C -1.084 175.217 176.600 -0.497 0.000 0.931 258 K CA -1.917 54.195 56.287 -0.292 0.000 0.794 258 K CB 2.529 34.745 32.500 -0.473 0.000 1.181 258 K HN -0.324 7.996 8.250 0.139 0.014 0.425 259 E N 4.892 124.855 120.200 -0.396 0.000 2.344 259 E HA -0.266 3.774 4.350 -0.518 0.000 0.270 259 E C 0.119 176.551 176.600 -0.279 0.000 1.021 259 E CA 1.511 57.688 56.400 -0.371 0.000 0.887 259 E CB 0.120 29.687 29.700 -0.221 0.000 0.997 259 E HN 0.546 8.725 8.360 -0.302 0.000 0.429 260 G N 2.831 111.493 108.800 -0.232 0.000 2.259 260 G HA2 -0.388 3.565 3.960 -0.012 0.000 0.217 260 G HA3 -0.388 3.591 3.960 0.032 0.000 0.217 260 G C -0.788 174.184 174.900 0.119 0.000 1.001 260 G CA -0.268 44.818 45.100 -0.023 0.000 0.627 260 G HN -0.008 8.083 8.290 -0.331 0.000 0.501 261 A N 4.120 126.937 122.820 -0.004 0.000 2.547 261 A HA -0.199 4.532 4.320 0.365 -0.192 0.269 261 A C -1.458 176.258 177.584 0.221 0.000 1.041 261 A CA 1.294 53.431 52.037 0.167 0.000 0.855 261 A CB -0.763 18.311 19.000 0.124 0.000 0.934 261 A HN -0.642 7.280 8.150 -0.231 0.090 0.521 262 F N 0.748 120.787 119.950 0.148 0.000 2.563 262 F HA 1.045 5.781 4.527 0.119 -0.137 0.316 262 F C -2.639 173.248 175.800 0.145 0.000 1.076 262 F CA -2.920 55.149 58.000 0.116 0.000 0.921 262 F CB 3.646 42.679 39.000 0.054 0.000 1.209 262 F HN 0.736 8.948 8.300 0.027 0.104 0.462 263 M N -0.443 119.274 119.600 0.195 0.000 3.213 263 M HA 0.275 4.791 4.480 0.061 0.000 0.278 263 M C -2.642 173.855 176.300 0.329 0.000 1.332 263 M CA -0.416 54.977 55.300 0.155 0.000 0.810 263 M CB 5.059 37.692 32.600 0.054 0.000 1.676 263 M HN 0.865 9.248 8.290 0.337 0.110 0.463 264 V N -1.255 118.870 119.914 0.351 0.000 2.962 264 V HA 0.681 5.156 4.120 0.290 -0.180 0.313 264 V C -1.525 174.672 176.094 0.172 0.000 1.099 264 V CA -2.040 60.469 62.300 0.348 0.000 0.971 264 V CB 4.157 36.361 31.823 0.636 0.000 1.028 264 V HN 0.259 8.555 8.190 0.331 0.093 0.430 265 R N 2.856 123.428 120.500 0.120 0.000 2.502 265 R HA 0.347 4.782 4.340 -0.134 -0.176 0.298 265 R C -1.389 174.899 176.300 -0.021 0.000 1.018 265 R CA -2.106 53.981 56.100 -0.022 0.000 0.899 265 R CB 3.616 33.917 30.300 0.001 0.000 1.181 265 R HN 0.961 9.225 8.270 0.179 0.113 0.444 266 D N 6.608 126.884 120.400 -0.206 0.000 2.478 266 D HA -0.194 4.428 4.640 -0.031 0.000 0.234 266 D C -1.530 174.802 176.300 0.053 0.000 1.154 266 D CA 1.374 55.312 54.000 -0.103 0.000 0.874 266 D CB 0.807 41.461 40.800 -0.245 0.000 1.198 266 D HN -0.266 7.837 8.370 -0.446 0.000 0.455 267 S N 2.355 118.184 115.700 0.215 0.000 2.600 267 S HA 0.234 4.774 4.470 0.116 0.000 0.300 267 S C 0.201 174.919 174.600 0.196 0.000 1.087 267 S CA -1.685 56.636 58.200 0.200 0.000 0.965 267 S CB 2.694 66.066 63.200 0.287 0.000 1.089 267 S HN 0.073 8.603 8.310 0.366 0.000 0.496 268 R N 1.292 121.879 120.500 0.145 0.000 2.127 268 R HA -0.212 4.191 4.340 0.105 0.000 0.238 268 R C 0.583 176.969 176.300 0.143 0.000 1.134 268 R CA 1.845 58.017 56.100 0.120 0.000 0.975 268 R CB 0.105 30.459 30.300 0.089 0.000 0.865 268 R HN 0.383 8.731 8.270 0.129 0.000 0.447 269 T N -2.648 112.008 114.554 0.169 0.000 2.848 269 T HA -0.040 4.383 4.350 0.121 0.000 0.340 269 T C -0.163 174.641 174.700 0.173 0.000 1.091 269 T CA -1.240 60.955 62.100 0.158 0.000 1.123 269 T CB 0.104 69.074 68.868 0.170 0.000 1.042 269 T HN -0.374 7.961 8.240 0.188 0.017 0.544 270 P HA -0.048 4.461 4.420 0.147 0.000 0.230 270 P C -1.132 176.275 177.300 0.179 0.000 1.158 270 P CA 0.288 63.477 63.100 0.147 0.000 0.769 270 P CB 0.589 32.356 31.700 0.112 0.000 0.807 271 G N -2.451 106.445 108.800 0.159 0.000 4.144 271 G HA2 0.027 4.032 3.960 0.076 0.000 0.261 271 G HA3 0.027 4.052 3.960 0.108 0.000 0.261 271 G C -1.885 172.950 174.900 -0.108 0.000 3.644 271 G CA 0.121 45.254 45.100 0.056 0.000 0.583 271 G HN -0.326 7.993 8.290 0.151 0.061 0.247 272 T N 0.883 115.344 114.554 -0.154 0.000 3.901 272 T HA 0.085 4.256 4.350 -0.300 0.000 0.222 272 T C -1.418 173.389 174.700 0.178 0.000 0.853 272 T CA -0.075 61.977 62.100 -0.080 0.000 1.576 272 T CB 1.185 70.118 68.868 0.108 0.000 0.787 272 T HN -0.355 7.911 8.240 0.042 0.000 0.612 273 Y N 1.762 122.140 120.300 0.131 0.000 2.227 273 Y HA -0.204 4.500 4.550 0.120 -0.082 0.405 273 Y C 0.479 176.392 175.900 0.022 0.000 1.290 273 Y CA -0.401 57.773 58.100 0.123 0.000 1.892 273 Y CB 0.389 38.964 38.460 0.192 0.000 1.626 273 Y HN -0.141 7.419 8.280 -1.201 0.000 0.700 274 T N -1.522 113.124 114.554 0.152 0.000 2.912 274 T HA 0.239 4.545 4.350 -0.073 0.000 0.299 274 T C -1.455 173.325 174.700 0.134 0.000 1.052 274 T CA -0.358 61.718 62.100 -0.040 0.000 0.996 274 T CB 3.033 71.741 68.868 -0.266 0.000 1.070 274 T HN -0.143 8.253 8.240 0.259 0.000 0.465 275 V N 7.084 127.093 119.914 0.159 0.000 2.304 275 V HA 0.232 4.611 4.120 0.233 -0.119 0.269 275 V C -0.943 175.268 176.094 0.195 0.000 1.036 275 V CA -0.815 61.609 62.300 0.207 0.000 0.840 275 V CB -0.227 31.712 31.823 0.194 0.000 1.036 275 V HN 0.296 8.577 8.190 0.151 0.000 0.466 276 S N 9.047 124.849 115.700 0.171 0.000 2.414 276 S HA 0.088 4.655 4.470 -0.049 -0.127 0.290 276 S C -1.083 173.599 174.600 0.135 0.000 1.160 276 S CA 0.649 58.895 58.200 0.076 0.000 1.069 276 S CB 0.167 63.412 63.200 0.076 0.000 1.012 276 S HN 0.240 8.594 8.310 0.195 0.074 0.510 277 V N 7.613 127.587 119.914 0.099 0.000 2.347 277 V HA 0.107 4.387 4.120 0.267 0.000 0.280 277 V C -1.792 174.400 176.094 0.163 0.000 1.021 277 V CA -0.402 62.013 62.300 0.192 0.000 0.847 277 V CB 0.812 32.798 31.823 0.273 0.000 0.990 277 V HN 1.009 9.082 8.190 -0.021 0.104 0.444 278 F N 9.826 129.802 119.950 0.043 0.000 2.411 278 F HA 0.761 5.409 4.527 -0.036 -0.142 0.352 278 F C -1.995 173.823 175.800 0.031 0.000 1.123 278 F CA -3.010 54.993 58.000 0.006 0.000 1.044 278 F CB 2.930 41.931 39.000 0.002 0.000 1.135 278 F HN 1.000 9.371 8.300 0.279 0.097 0.461 279 T N 6.705 121.130 114.554 -0.215 0.000 3.050 279 T HA 0.296 4.184 4.350 -0.771 0.000 0.310 279 T C -1.093 173.496 174.700 -0.186 0.000 0.978 279 T CA -1.975 59.869 62.100 -0.427 0.000 1.013 279 T CB 1.695 70.474 68.868 -0.149 0.000 1.000 279 T HN -0.313 8.086 8.240 0.266 0.000 0.447 280 K N 8.173 128.405 120.400 -0.281 0.000 2.036 280 K HA -0.194 4.300 4.320 0.290 0.000 0.246 280 K C -1.453 175.159 176.600 0.020 0.000 1.148 280 K CA 0.838 57.158 56.287 0.055 0.000 1.200 280 K CB -1.046 31.469 32.500 0.026 0.000 0.964 280 K HN 0.520 8.378 8.250 -0.652 0.000 0.364 281 A N 5.284 128.138 122.820 0.057 0.000 2.733 281 A HA 0.253 4.584 4.320 0.018 0.000 0.299 281 A C -2.438 175.172 177.584 0.042 0.000 1.252 281 A CA -0.997 51.059 52.037 0.031 0.000 0.677 281 A CB 2.449 21.458 19.000 0.014 0.000 1.361 281 A HN 0.020 8.230 8.150 0.110 0.005 0.528 282 I N -3.988 116.600 120.570 0.030 0.000 9.095 282 I HA -0.438 3.746 4.170 0.023 0.000 0.126 282 I C -0.943 175.189 176.117 0.025 0.000 1.859 282 I CA 0.747 62.064 61.300 0.028 0.000 2.052 282 I CB 0.287 38.307 38.000 0.033 0.000 3.938 282 I HN -0.165 8.059 8.210 0.023 0.000 0.174 283 I N 2.805 123.387 120.570 0.019 0.000 3.172 283 I HA 0.013 4.193 4.170 0.017 0.000 0.278 283 I C 0.832 176.958 176.117 0.015 0.000 1.174 283 I CA 1.088 62.398 61.300 0.016 0.000 1.445 283 I CB 0.614 38.622 38.000 0.013 0.000 1.175 283 I HN -0.061 8.160 8.210 0.018 0.000 0.447 284 S N -0.489 115.219 115.700 0.014 0.000 2.368 284 S HA -0.150 4.327 4.470 0.010 0.000 0.225 284 S C 0.280 174.888 174.600 0.012 0.000 1.030 284 S CA 1.732 59.939 58.200 0.012 0.000 0.999 284 S CB 0.056 63.263 63.200 0.012 0.000 0.844 284 S HN -0.284 8.035 8.310 0.015 0.000 0.459 285 E N -0.810 119.399 120.200 0.016 0.000 2.343 285 E HA 0.064 4.421 4.350 0.011 0.000 0.260 285 E C -2.271 174.344 176.600 0.025 0.000 0.908 285 E CA -0.257 56.153 56.400 0.015 0.000 0.814 285 E CB 1.076 30.784 29.700 0.013 0.000 1.302 285 E HN -0.334 8.038 8.360 0.019 0.000 0.408 286 N N 4.970 123.685 118.700 0.025 0.000 2.310 286 N HA 0.283 5.061 4.740 0.062 0.000 0.292 286 N C -2.179 173.351 175.510 0.033 0.000 1.049 286 N CA -1.843 51.233 53.050 0.044 0.000 0.849 286 N CB 1.816 40.331 38.487 0.047 0.000 1.532 286 N HN 0.088 8.479 8.380 0.017 0.000 0.479 287 P HA 0.169 4.697 4.420 0.181 0.000 0.275 287 P C -1.859 175.476 177.300 0.059 0.000 1.270 287 P CA -0.159 63.007 63.100 0.110 0.000 0.791 287 P CB 1.776 33.524 31.700 0.080 0.000 1.089 288 C N -1.888 117.490 119.300 0.130 0.000 2.985 288 C HA 0.218 4.684 4.460 0.010 0.000 0.314 288 C C -2.324 172.724 174.990 0.096 0.000 1.215 288 C CA -1.789 57.269 59.018 0.067 0.000 1.414 288 C CB 2.256 30.032 27.740 0.060 0.000 1.842 288 C HN 0.252 8.664 8.230 0.303 0.000 0.477 289 I N 3.557 124.116 120.570 -0.018 0.000 2.406 289 I HA 0.383 4.670 4.170 0.006 -0.113 0.290 289 I C -1.170 174.777 176.117 -0.284 0.000 0.999 289 I CA -2.108 59.118 61.300 -0.123 0.000 1.124 289 I CB 1.159 39.028 38.000 -0.219 0.000 1.289 289 I HN 0.199 8.393 8.210 -0.027 0.000 0.441 290 K N 7.142 127.359 120.400 -0.304 0.000 2.253 290 K HA 0.222 4.295 4.320 -0.410 0.000 0.277 290 K C -1.221 175.005 176.600 -0.623 0.000 1.053 290 K CA -1.816 54.189 56.287 -0.471 0.000 0.892 290 K CB 0.884 33.119 32.500 -0.442 0.000 1.102 290 K HN 0.955 8.995 8.250 -0.161 0.113 0.469 291 H N 6.978 125.848 119.070 -0.334 0.000 2.821 291 H HA 0.177 4.667 4.556 -0.109 0.000 0.262 291 H C -0.611 174.584 175.328 -0.222 0.000 1.402 291 H CA -0.580 55.349 56.048 -0.198 0.000 1.293 291 H CB -1.277 28.420 29.762 -0.107 0.000 1.533 291 H HN 0.707 8.810 8.280 -0.294 0.000 0.528 292 Y N 3.682 124.040 120.300 0.098 0.000 2.627 292 Y HA -0.051 4.554 4.550 0.092 0.000 0.347 292 Y C -0.794 175.179 175.900 0.121 0.000 1.099 292 Y CA -1.514 56.637 58.100 0.086 0.000 1.408 292 Y CB -1.479 37.001 38.460 0.034 0.000 1.247 292 Y HN -0.057 8.225 8.280 0.004 0.000 0.506 293 H N 5.871 125.047 119.070 0.176 0.000 3.086 293 H HA 0.072 4.711 4.556 0.139 0.000 0.265 293 H C 0.059 175.434 175.328 0.079 0.000 1.092 293 H CA -1.403 54.719 56.048 0.122 0.000 1.487 293 H CB 0.504 30.318 29.762 0.086 0.000 1.514 293 H HN -0.254 8.216 8.280 0.317 0.000 0.497 294 I N 4.179 124.936 120.570 0.312 0.000 3.045 294 I HA -0.454 3.767 4.170 0.084 0.000 0.306 294 I C -0.540 175.634 176.117 0.094 0.000 1.232 294 I CA 0.976 62.371 61.300 0.158 0.000 1.415 294 I CB -0.731 37.342 38.000 0.121 0.000 1.364 294 I HN -0.141 8.246 8.210 0.296 0.000 0.538 295 K N 7.858 128.198 120.400 -0.100 0.000 2.382 295 K HA -0.139 4.135 4.320 -0.077 0.000 0.286 295 K C -0.470 176.180 176.600 0.084 0.000 1.062 295 K CA -0.398 55.808 56.287 -0.136 0.000 1.000 295 K CB -0.532 31.647 32.500 -0.535 0.000 0.954 295 K HN -0.195 7.910 8.250 -0.242 0.000 0.470 296 E N 5.574 125.840 120.200 0.110 0.000 2.223 296 E HA -0.003 4.645 4.350 0.312 -0.111 0.282 296 E C -0.106 176.563 176.600 0.115 0.000 1.046 296 E CA -0.198 56.309 56.400 0.178 0.000 0.857 296 E CB 0.866 30.649 29.700 0.139 0.000 1.055 296 E HN 0.274 8.653 8.360 0.031 0.000 0.409 297 T N 4.795 119.393 114.554 0.074 0.000 3.154 297 T HA 0.329 4.710 4.350 0.051 0.000 0.381 297 T C -0.443 174.232 174.700 -0.042 0.000 1.368 297 T CA -2.281 59.838 62.100 0.031 0.000 1.155 297 T CB -0.124 68.766 68.868 0.037 0.000 1.120 297 T HN 1.113 9.237 8.240 0.025 0.131 0.570 298 N N 4.773 123.464 118.700 -0.016 0.000 2.576 298 N HA -0.239 4.478 4.740 -0.037 0.000 0.307 298 N C -1.333 174.153 175.510 -0.040 0.000 1.213 298 N CA 0.556 53.591 53.050 -0.025 0.000 1.156 298 N CB -1.219 37.269 38.487 0.003 0.000 1.463 298 N HN 0.427 8.813 8.380 0.011 0.000 0.504 299 D N 1.453 121.811 120.400 -0.070 0.000 2.781 299 D HA 0.220 4.831 4.640 -0.048 0.000 0.295 299 D C -2.189 174.065 176.300 -0.077 0.000 1.143 299 D CA -0.791 53.169 54.000 -0.066 0.000 1.076 299 D CB 3.720 44.476 40.800 -0.074 0.000 1.444 299 D HN 0.364 8.638 8.370 -0.104 0.033 0.567 300 S N -1.658 114.002 115.700 -0.067 0.000 2.721 300 S HA 0.297 4.725 4.470 -0.070 0.000 0.264 300 S C -1.292 173.270 174.600 -0.062 0.000 1.161 300 S CA -2.504 55.659 58.200 -0.061 0.000 1.113 300 S CB 0.642 63.818 63.200 -0.040 0.000 1.079 300 S HN -0.127 8.146 8.310 -0.062 0.000 0.479 301 P HA 0.017 4.392 4.420 -0.075 0.000 0.203 301 P C -1.406 175.820 177.300 -0.124 0.000 1.211 301 P CA 0.105 63.153 63.100 -0.088 0.000 0.913 301 P CB 0.568 32.218 31.700 -0.082 0.000 0.745 302 K N -0.676 119.640 120.400 -0.141 0.000 4.926 302 K HA -0.384 3.829 4.320 -0.179 0.000 0.412 302 K C -0.828 175.661 176.600 -0.186 0.000 0.867 302 K CA 0.809 56.999 56.287 -0.161 0.000 0.998 302 K CB -0.392 32.020 32.500 -0.146 0.000 1.967 302 K HN 0.275 8.443 8.250 -0.136 0.000 0.314 303 R N -0.139 120.210 120.500 -0.253 0.000 4.494 303 R HA 0.553 4.797 4.340 -0.390 -0.138 0.124 303 R C 0.108 176.176 176.300 -0.387 0.000 1.588 303 R CA 0.118 55.901 56.100 -0.529 0.000 1.083 303 R CB 3.328 33.004 30.300 -1.040 0.000 1.313 303 R HN -0.027 8.125 8.270 -0.197 0.000 0.426 304 Y N -2.945 117.453 120.300 0.164 0.000 2.387 304 Y HA 0.733 5.613 4.550 0.160 -0.234 0.336 304 Y C -0.773 175.335 175.900 0.347 0.000 1.067 304 Y CA -2.341 55.875 58.100 0.194 0.000 1.114 304 Y CB 1.872 40.401 38.460 0.114 0.000 1.208 304 Y HN -0.215 7.752 8.280 -0.523 0.000 0.458 305 Y N -3.261 117.205 120.300 0.277 0.000 2.687 305 Y HA 0.212 5.005 4.550 0.404 0.000 0.338 305 Y C -3.397 172.633 175.900 0.217 0.000 1.189 305 Y CA -0.346 57.903 58.100 0.248 0.000 1.097 305 Y CB 2.419 40.922 38.460 0.073 0.000 1.342 305 Y HN -0.202 8.200 8.280 0.203 0.000 0.461 306 V N -3.864 116.122 119.914 0.121 0.000 2.791 306 V HA 0.277 4.189 4.120 -0.347 0.000 0.258 306 V C -2.371 173.813 176.094 0.151 0.000 0.875 306 V CA -0.641 61.629 62.300 -0.049 0.000 0.922 306 V CB 0.887 32.694 31.823 -0.026 0.000 1.034 306 V HN 0.348 8.805 8.190 0.445 0.000 0.492 307 A N 3.124 126.096 122.820 0.252 0.000 2.400 307 A HA 0.133 4.521 4.320 0.114 0.000 0.216 307 A C -0.702 176.984 177.584 0.170 0.000 2.857 307 A CA 0.428 52.592 52.037 0.210 0.000 1.527 307 A CB 0.839 20.034 19.000 0.326 0.000 0.336 307 A HN -0.292 8.070 8.150 0.352 0.000 0.532 308 E N -4.114 116.294 120.200 0.346 0.000 3.562 308 E HA -0.348 4.007 4.350 0.008 0.000 0.298 308 E C -0.389 176.107 176.600 -0.173 0.000 0.830 308 E CA 1.534 57.989 56.400 0.091 0.000 1.013 308 E CB -1.521 28.227 29.700 0.078 0.000 1.510 308 E HN 0.331 9.132 8.360 0.735 0.000 0.463 309 K N -2.116 118.126 120.400 -0.264 0.000 2.017 309 K HA -0.115 3.868 4.320 -0.561 0.000 0.207 309 K C -0.272 175.802 176.600 -0.877 0.000 1.035 309 K CA 2.074 57.920 56.287 -0.736 0.000 0.947 309 K CB 0.339 32.094 32.500 -1.242 0.000 0.749 309 K HN -0.281 7.773 8.250 -0.087 0.145 0.443 310 Y N -3.647 116.506 120.300 -0.245 0.000 2.570 310 Y HA 0.333 4.627 4.550 -0.427 0.000 0.345 310 Y C -1.671 173.835 175.900 -0.658 0.000 1.014 310 Y CA -1.934 55.867 58.100 -0.498 0.000 1.063 310 Y CB 1.809 39.866 38.460 -0.672 0.000 1.272 310 Y HN -0.599 7.433 8.280 -0.413 0.000 0.477 311 V N 0.218 119.781 119.914 -0.586 0.000 2.555 311 V HA 0.029 3.982 4.120 -0.279 0.000 0.302 311 V C -1.333 174.336 176.094 -0.708 0.000 1.038 311 V CA -0.619 61.376 62.300 -0.508 0.000 0.887 311 V CB 1.972 33.591 31.823 -0.340 0.000 0.991 311 V HN 0.021 7.910 8.190 -0.500 0.000 0.434 312 F N 4.734 124.714 119.950 0.050 0.000 2.522 312 F HA 0.233 4.749 4.527 -0.019 0.000 0.324 312 F C -0.515 175.306 175.800 0.035 0.000 1.077 312 F CA -1.232 56.785 58.000 0.028 0.000 0.944 312 F CB 2.749 41.779 39.000 0.050 0.000 1.175 312 F HN 0.712 9.069 8.300 0.095 0.000 0.468 313 D N 0.111 120.634 120.400 0.204 0.000 2.325 313 D HA 0.007 4.599 4.640 -0.079 0.000 0.225 313 D C -1.237 175.229 176.300 0.277 0.000 1.096 313 D CA -0.568 53.490 54.000 0.096 0.000 0.844 313 D CB 0.537 41.370 40.800 0.054 0.000 0.925 313 D HN 0.460 8.966 8.370 0.228 0.000 0.513 314 S N -4.697 111.249 115.700 0.410 0.000 2.588 314 S HA 0.159 4.919 4.470 0.484 0.000 0.269 314 S C -0.180 174.570 174.600 0.250 0.000 1.157 314 S CA -1.232 57.193 58.200 0.375 0.000 0.824 314 S CB 3.041 66.378 63.200 0.229 0.000 1.126 314 S HN -0.907 7.560 8.310 0.419 0.094 0.464 315 I N 1.900 122.525 120.570 0.090 0.000 2.400 315 I HA 0.072 4.202 4.170 -0.067 0.000 0.248 315 I C -0.444 175.519 176.117 -0.257 0.000 1.109 315 I CA 1.903 63.164 61.300 -0.065 0.000 1.425 315 I CB -3.137 34.884 38.000 0.036 0.000 1.094 315 I HN 0.708 8.993 8.210 0.126 0.000 0.425 316 P HA -0.204 3.870 4.420 -0.576 0.000 0.218 316 P C 1.828 178.952 177.300 -0.294 0.000 1.146 316 P CA 3.090 66.009 63.100 -0.303 0.000 0.813 316 P CB -0.551 31.106 31.700 -0.072 0.000 0.778 317 L N -3.325 117.748 121.223 -0.248 0.000 2.049 317 L HA -0.256 3.928 4.340 -0.260 0.000 0.203 317 L C 1.609 178.047 176.870 -0.720 0.000 1.074 317 L CA 3.127 57.740 54.840 -0.379 0.000 0.749 317 L CB -0.265 41.625 42.059 -0.282 0.000 0.907 317 L HN -0.712 7.393 8.230 -0.149 0.036 0.439 318 L N -0.616 120.127 121.223 -0.801 0.000 2.131 318 L HA -0.383 3.205 4.340 -1.254 0.000 0.210 318 L C 2.169 178.763 176.870 -0.461 0.000 1.092 318 L CA 2.936 57.328 54.840 -0.748 0.000 0.759 318 L CB -0.071 41.848 42.059 -0.233 0.000 0.903 318 L HN -0.870 7.039 8.230 -0.535 0.000 0.435 319 I N -3.926 116.326 120.570 -0.529 0.000 2.500 319 I HA -0.345 3.476 4.170 -0.581 0.000 0.252 319 I C 1.017 176.845 176.117 -0.482 0.000 1.142 319 I CA 1.803 62.732 61.300 -0.619 0.000 1.451 319 I CB -0.478 36.897 38.000 -1.043 0.000 1.093 319 I HN -0.161 7.688 8.210 -0.554 0.028 0.430 320 Q N -2.541 117.042 119.800 -0.362 0.000 2.165 320 Q HA -0.162 4.106 4.340 -0.119 0.000 0.197 320 Q C 2.537 178.447 176.000 -0.150 0.000 0.952 320 Q CA 1.872 57.574 55.803 -0.168 0.000 0.848 320 Q CB 0.139 28.835 28.738 -0.070 0.000 0.931 320 Q HN -0.866 7.055 8.270 -0.400 0.109 0.470 321 Y N 0.702 120.751 120.300 -0.419 0.000 2.365 321 Y HA -0.356 3.953 4.550 -0.401 0.000 0.287 321 Y C 0.062 175.595 175.900 -0.611 0.000 1.162 321 Y CA 2.797 60.571 58.100 -0.543 0.000 1.260 321 Y CB -0.220 37.773 38.460 -0.778 0.000 0.976 321 Y HN 0.632 8.598 8.280 -0.319 0.123 0.548 322 H N -5.521 113.040 119.070 -0.848 0.000 2.592 322 H HA 0.023 3.887 4.556 -1.154 0.000 0.265 322 H C 0.583 175.583 175.328 -0.548 0.000 0.955 322 H CA 0.077 55.611 56.048 -0.856 0.000 1.175 322 H CB 0.696 30.070 29.762 -0.646 0.000 1.433 322 H HN -0.697 7.202 8.280 -0.556 0.047 0.537 323 Q N -2.918 116.735 119.800 -0.245 0.000 2.112 323 Q HA -0.345 4.059 4.340 -0.142 -0.149 0.206 323 Q C 0.605 176.649 176.000 0.073 0.000 0.987 323 Q CA 3.084 58.858 55.803 -0.049 0.000 0.858 323 Q CB 0.621 29.424 28.738 0.107 0.000 0.905 323 Q HN -0.080 7.845 8.270 -0.258 0.190 0.420 324 Y N -5.195 115.005 120.300 -0.168 0.000 3.118 324 Y HA -0.019 4.479 4.550 -0.088 0.000 0.255 324 Y C -1.545 174.268 175.900 -0.144 0.000 2.080 324 Y CA -1.000 57.030 58.100 -0.116 0.000 0.883 324 Y CB -0.201 38.217 38.460 -0.071 0.000 1.413 324 Y HN -0.926 7.279 8.280 -0.110 0.008 0.559 325 N N 0.322 118.742 118.700 -0.466 0.000 1.024 325 N HA -0.437 4.248 4.740 -0.093 0.000 0.144 325 N C -0.650 174.701 175.510 -0.264 0.000 0.436 325 N CA 1.437 54.254 53.050 -0.390 0.000 0.918 325 N CB -0.764 37.305 38.487 -0.698 0.000 1.536 325 N HN -0.017 8.436 8.380 0.122 0.000 0.511 326 G N -2.906 105.714 108.800 -0.299 0.000 2.655 326 G HA2 0.142 4.001 3.960 -0.168 0.000 0.296 326 G HA3 0.142 4.071 3.960 -0.053 0.000 0.296 326 G C -2.180 172.689 174.900 -0.052 0.000 1.485 326 G CA -0.061 44.951 45.100 -0.148 0.000 0.869 326 G HN -0.202 7.858 8.290 -0.384 0.000 0.540 327 G N -1.566 107.282 108.800 0.081 0.000 2.731 327 G HA2 0.187 4.520 3.960 0.621 0.000 0.309 327 G HA3 0.187 4.499 3.960 0.587 0.000 0.309 327 G C -1.213 173.869 174.900 0.304 0.000 1.273 327 G CA 0.136 45.497 45.100 0.435 0.000 0.798 327 G HN -0.136 8.162 8.290 0.013 0.000 0.509 328 G N 0.092 109.144 108.800 0.420 0.000 3.161 328 G HA2 0.176 4.170 3.960 0.057 0.000 0.293 328 G HA3 0.176 4.219 3.960 0.140 0.000 0.293 328 G C -1.163 173.644 174.900 -0.154 0.000 0.893 328 G CA -0.074 45.094 45.100 0.113 0.000 1.756 328 G HN 0.177 8.936 8.290 0.780 0.000 0.549 329 L N 4.652 125.707 121.223 -0.280 0.000 2.464 329 L HA 0.433 4.447 4.340 -0.543 0.000 0.266 329 L C 0.350 177.074 176.870 -0.244 0.000 0.965 329 L CA -1.582 52.989 54.840 -0.449 0.000 0.833 329 L CB 3.224 44.840 42.059 -0.738 0.000 1.296 329 L HN -0.620 7.469 8.230 -0.173 0.037 0.405 330 V N 1.606 121.421 119.914 -0.165 0.000 2.370 330 V HA -0.243 3.861 4.120 -0.027 0.000 0.252 330 V C -0.193 175.868 176.094 -0.057 0.000 1.068 330 V CA 2.660 64.938 62.300 -0.037 0.000 1.061 330 V CB -0.644 31.230 31.823 0.085 0.000 0.656 330 V HN 0.366 8.416 8.190 -0.233 0.000 0.455 331 T N -4.742 109.758 114.554 -0.090 0.000 3.198 331 T HA 0.062 4.365 4.350 -0.078 0.000 0.352 331 T C -0.790 173.826 174.700 -0.140 0.000 1.197 331 T CA -1.890 60.157 62.100 -0.088 0.000 1.427 331 T CB 0.743 69.578 68.868 -0.055 0.000 0.983 331 T HN -0.781 7.373 8.240 -0.118 0.016 0.560 332 R N 4.383 124.775 120.500 -0.179 0.000 3.097 332 R HA -0.383 3.741 4.340 -0.360 0.000 0.253 332 R C -0.588 175.591 176.300 -0.201 0.000 0.766 332 R CA 0.790 56.750 56.100 -0.233 0.000 1.062 332 R CB 0.041 30.243 30.300 -0.163 0.000 0.935 332 R HN -0.094 8.084 8.270 -0.153 0.000 0.388 333 L N 1.786 122.817 121.223 -0.320 0.000 2.578 333 L HA -0.256 3.960 4.340 -0.207 0.000 0.279 333 L C 0.913 177.705 176.870 -0.131 0.000 1.227 333 L CA 2.098 56.717 54.840 -0.369 0.000 0.900 333 L CB -0.787 40.682 42.059 -0.983 0.000 1.144 333 L HN 0.157 8.130 8.230 -0.429 0.000 0.496 334 R N -1.164 119.411 120.500 0.126 0.000 2.471 334 R HA 0.166 4.600 4.340 0.157 0.000 0.367 334 R C -1.608 174.916 176.300 0.372 0.000 0.799 334 R CA -0.634 55.584 56.100 0.197 0.000 1.055 334 R CB 1.832 32.202 30.300 0.117 0.000 1.704 334 R HN 0.004 8.440 8.270 0.276 0.000 0.531 335 Y N -0.359 120.155 120.300 0.357 0.000 2.283 335 Y HA 0.296 4.931 4.550 0.142 0.000 0.329 335 Y C -3.304 172.603 175.900 0.011 0.000 1.181 335 Y CA -1.703 56.510 58.100 0.189 0.000 1.283 335 Y CB 3.443 41.951 38.460 0.079 0.000 1.186 335 Y HN -0.321 8.428 8.280 0.781 0.000 0.436 336 P HA 0.770 4.240 4.420 -1.946 -0.218 0.276 336 P C -1.466 175.530 177.300 -0.508 0.000 1.252 336 P CA -1.247 61.315 63.100 -0.897 0.000 0.802 336 P CB 1.594 33.022 31.700 -0.453 0.000 1.035 337 V N -2.083 117.604 119.914 -0.378 0.000 3.001 337 V HA 0.222 4.261 4.120 -0.135 0.000 0.314 337 V C -1.772 174.255 176.094 -0.111 0.000 1.099 337 V CA -2.174 60.032 62.300 -0.156 0.000 0.989 337 V CB 3.639 35.435 31.823 -0.045 0.000 1.040 337 V HN -0.261 7.637 8.190 -0.488 0.000 0.434 338 C N 0.351 119.610 119.300 -0.068 0.000 3.236 338 C HA 0.399 4.821 4.460 -0.064 0.000 0.312 338 C C -0.320 174.645 174.990 -0.041 0.000 1.374 338 C CA -2.253 56.729 59.018 -0.059 0.000 1.455 338 C CB 2.598 30.300 27.740 -0.064 0.000 1.834 338 C HN 0.168 8.368 8.230 -0.049 0.000 0.460 339 G N 0.000 108.773 108.800 -0.045 0.000 5.446 339 G HA2 0.000 nan 3.960 nan 0.000 0.244 339 G HA3 0.000 3.934 3.960 -0.044 0.000 0.244 339 G CA 0.000 45.077 45.100 -0.038 0.000 0.502 339 G HN 0.000 8.257 8.290 -0.055 0.000 0.925