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 2k04_1_C DATA FIRST_RESID 201 DATA SEQUENCE KPVSLSYRcP cRFFESHVAR ANVKHLKILN TPNcACQIVA RLKNNNRQVc DATA SEQUENCE IDPKLKWIQE YLEKCLNK 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 201 K HA 0.000 4.315 4.320 -0.008 0.000 0.191 201 K C 0.000 176.591 176.600 -0.015 0.000 0.988 201 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 201 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 202 P HA 0.237 4.640 4.420 -0.027 0.000 0.260 202 P C -0.844 176.443 177.300 -0.023 0.000 1.651 202 P CA -0.244 62.843 63.100 -0.022 0.000 1.139 202 P CB -0.541 31.148 31.700 -0.019 0.000 1.756 203 V N -1.246 118.652 119.914 -0.027 0.000 2.685 203 V HA -0.023 4.086 4.120 -0.018 0.000 0.244 203 V C 0.487 176.559 176.094 -0.036 0.000 1.054 203 V CA 0.330 62.616 62.300 -0.025 0.000 1.076 203 V CB 0.554 32.365 31.823 -0.020 0.000 0.725 203 V HN -0.286 7.886 8.190 -0.030 0.000 0.467 204 S N 0.498 116.165 115.700 -0.054 0.000 2.404 204 S HA 0.191 4.619 4.470 -0.070 0.000 0.309 204 S C -0.245 174.304 174.600 -0.084 0.000 1.076 204 S CA -0.292 57.860 58.200 -0.081 0.000 1.095 204 S CB -0.319 62.811 63.200 -0.117 0.000 0.972 204 S HN -0.428 7.849 8.310 -0.054 0.000 0.484 205 L N 4.494 125.678 121.223 -0.066 0.000 2.044 205 L HA -0.111 4.204 4.340 -0.042 0.000 0.205 205 L C -0.587 176.244 176.870 -0.065 0.000 1.075 205 L CA 1.499 56.309 54.840 -0.050 0.000 0.747 205 L CB 0.580 42.621 42.059 -0.029 0.000 0.903 205 L HN 0.509 8.705 8.230 -0.057 0.000 0.435 206 S N -6.404 109.244 115.700 -0.086 0.000 2.755 206 S HA -0.023 4.363 4.470 -0.139 0.000 0.286 206 S C -1.319 173.193 174.600 -0.147 0.000 1.207 206 S CA -1.098 57.047 58.200 -0.092 0.000 0.892 206 S CB 0.589 63.795 63.200 0.011 0.000 1.240 206 S HN -0.885 7.375 8.310 -0.083 0.000 0.525 207 Y N 0.397 120.692 120.300 -0.009 0.000 2.530 207 Y HA 0.067 4.611 4.550 -0.010 0.000 0.340 207 Y C -0.835 175.056 175.900 -0.014 0.000 1.247 207 Y CA 0.593 58.687 58.100 -0.011 0.000 1.727 207 Y CB -0.279 38.174 38.460 -0.010 0.000 1.613 207 Y HN 0.066 8.489 8.280 0.239 0.000 0.464 208 R N 2.971 123.509 120.500 0.062 0.000 2.836 208 R HA 0.332 4.696 4.340 0.041 0.000 0.269 208 R C -1.835 174.473 176.300 0.013 0.000 1.010 208 R CA -1.971 54.147 56.100 0.030 0.000 0.930 208 R CB 3.069 33.371 30.300 0.004 0.000 1.218 208 R HN -0.184 8.068 8.270 0.004 0.021 0.473 209 c N 2.993 121.595 118.600 0.003 0.000 2.388 209 c HA 0.593 5.166 4.570 0.005 0.000 0.362 209 c C 0.048 174.137 174.090 -0.002 0.000 1.266 209 c CA -2.627 53.703 56.329 0.002 0.000 2.028 209 c CB -0.378 42.136 42.510 0.005 0.000 2.440 209 c HN 0.250 8.478 8.230 -0.004 0.000 0.547 210 P HA -0.187 4.233 4.420 0.000 0.000 0.216 210 P C -0.841 176.471 177.300 0.019 0.000 1.153 210 P CA 0.974 64.078 63.100 0.007 0.000 0.858 210 P CB 0.495 32.202 31.700 0.010 0.000 0.789 211 c N 0.246 118.866 118.600 0.034 0.000 2.307 211 c HA 0.121 4.728 4.570 0.061 0.000 0.340 211 c C -0.034 174.073 174.090 0.028 0.000 1.275 211 c CA 0.178 56.543 56.329 0.060 0.000 1.811 211 c CB -0.852 41.721 42.510 0.105 0.000 2.372 211 c HN -0.410 8.074 8.230 0.033 -0.234 0.531 212 R N 3.474 123.966 120.500 -0.014 0.000 2.093 212 R HA -0.153 4.063 4.340 -0.207 0.000 0.224 212 R C -0.949 175.081 176.300 -0.451 0.000 1.101 212 R CA 2.135 58.105 56.100 -0.216 0.000 0.979 212 R CB 0.802 30.983 30.300 -0.199 0.000 0.877 212 R HN 0.387 8.681 8.270 0.039 0.000 0.441 213 F N -4.559 115.405 119.950 0.024 0.000 2.551 213 F HA 0.182 4.640 4.527 -0.115 0.000 0.316 213 F C -1.204 174.601 175.800 0.009 0.000 1.089 213 F CA -2.324 55.639 58.000 -0.063 0.000 0.915 213 F CB 3.049 41.979 39.000 -0.117 0.000 1.186 213 F HN -0.599 7.803 8.300 0.170 0.000 0.456 214 F N -0.717 119.346 119.950 0.188 0.000 2.507 214 F HA 0.237 4.821 4.527 0.095 0.000 0.327 214 F C -1.122 174.741 175.800 0.106 0.000 1.068 214 F CA -2.054 56.010 58.000 0.107 0.000 0.965 214 F CB 1.749 40.779 39.000 0.051 0.000 1.192 214 F HN -0.013 7.967 8.300 -0.533 0.000 0.476 215 E N 3.017 123.387 120.200 0.283 0.000 2.052 215 E HA 0.235 4.655 4.350 0.116 0.000 0.283 215 E C -1.069 175.703 176.600 0.286 0.000 1.071 215 E CA -1.176 55.344 56.400 0.201 0.000 0.851 215 E CB -0.287 29.507 29.700 0.157 0.000 1.066 215 E HN 0.856 9.279 8.360 0.295 0.114 0.396 216 S N 3.883 119.747 115.700 0.274 0.000 2.578 216 S HA 0.259 4.903 4.470 0.289 0.000 0.283 216 S C -0.129 174.666 174.600 0.326 0.000 1.195 216 S CA -0.460 57.923 58.200 0.305 0.000 1.050 216 S CB 1.755 65.156 63.200 0.335 0.000 1.012 216 S HN -0.001 8.412 8.310 0.171 0.000 0.511 217 H N 0.349 119.538 119.070 0.198 0.000 4.588 217 H HA -0.434 4.307 4.556 0.308 0.000 0.077 217 H C -0.588 174.986 175.328 0.409 0.000 0.621 217 H CA 2.559 58.767 56.048 0.267 0.000 0.984 217 H CB -0.396 29.466 29.762 0.167 0.000 0.679 217 H HN 0.386 8.820 8.280 0.256 0.000 0.825 218 V N -2.558 117.589 119.914 0.389 0.000 3.734 218 V HA -0.354 3.874 4.120 0.181 0.000 0.532 218 V C -1.702 174.457 176.094 0.109 0.000 0.682 218 V CA 0.724 63.181 62.300 0.260 0.000 2.093 218 V CB 0.349 32.372 31.823 0.334 0.000 2.495 218 V HN -0.259 8.154 8.190 0.372 0.000 0.517 219 A N 2.187 124.990 122.820 -0.028 0.000 2.253 219 A HA 0.288 4.480 4.320 -0.214 0.000 0.316 219 A C 0.219 177.571 177.584 -0.387 0.000 1.327 219 A CA -0.736 51.191 52.037 -0.184 0.000 0.917 219 A CB 0.546 19.483 19.000 -0.104 0.000 1.162 219 A HN 0.144 8.299 8.150 0.008 0.000 0.535 220 R N 5.888 125.942 120.500 -0.743 0.000 2.237 220 R HA -0.198 3.511 4.340 -1.052 0.000 0.219 220 R C 0.547 176.568 176.300 -0.465 0.000 1.080 220 R CA 2.193 57.708 56.100 -0.976 0.000 0.995 220 R CB -0.255 29.127 30.300 -1.530 0.000 0.875 220 R HN 0.886 8.699 8.270 -0.762 0.000 0.462 221 A N -2.934 119.697 122.820 -0.315 0.000 2.169 221 A HA -0.075 4.144 4.320 -0.168 0.000 0.212 221 A C -0.744 176.756 177.584 -0.140 0.000 1.153 221 A CA 1.549 53.475 52.037 -0.184 0.000 0.756 221 A CB 0.011 18.930 19.000 -0.136 0.000 0.813 221 A HN -0.055 7.857 8.150 -0.325 0.043 0.471 222 N N -4.049 114.559 118.700 -0.153 0.000 2.205 222 N HA 0.074 4.767 4.740 -0.078 0.000 0.201 222 N C -1.674 173.777 175.510 -0.099 0.000 1.128 222 N CA -0.751 52.239 53.050 -0.100 0.000 0.867 222 N CB 1.547 39.988 38.487 -0.077 0.000 0.996 222 N HN -0.397 7.661 8.380 -0.208 0.197 0.503 223 V N -0.422 119.412 119.914 -0.134 0.000 2.539 223 V HA 0.120 4.290 4.120 -0.101 -0.111 0.292 223 V C -0.467 175.565 176.094 -0.103 0.000 1.045 223 V CA -0.760 61.468 62.300 -0.120 0.000 0.945 223 V CB 1.757 33.503 31.823 -0.127 0.000 0.993 223 V HN -0.960 7.050 8.190 -0.177 0.073 0.464 224 K N 7.484 127.803 120.400 -0.135 0.000 1.995 224 K HA 0.064 4.377 4.320 -0.012 0.000 0.207 224 K C -0.029 176.562 176.600 -0.016 0.000 1.041 224 K CA 1.619 57.848 56.287 -0.098 0.000 0.942 224 K CB 0.897 33.245 32.500 -0.253 0.000 0.731 224 K HN 0.902 8.939 8.250 -0.178 0.106 0.439 225 H N -5.925 113.141 119.070 -0.007 0.000 2.917 225 H HA 0.156 4.693 4.556 -0.030 0.000 0.299 225 H C -2.498 172.828 175.328 -0.004 0.000 1.418 225 H CA -1.332 54.711 56.048 -0.009 0.000 1.138 225 H CB 1.643 31.413 29.762 0.012 0.000 1.830 225 H HN -0.688 7.311 8.280 -0.468 0.000 0.514 226 L N -1.228 120.081 121.223 0.143 0.000 2.319 226 L HA 0.367 4.855 4.340 0.045 -0.122 0.267 226 L C -0.609 176.348 176.870 0.144 0.000 1.011 226 L CA -1.088 53.802 54.840 0.083 0.000 0.818 226 L CB 3.120 45.181 42.059 0.002 0.000 1.316 226 L HN 0.220 8.557 8.230 0.179 0.000 0.432 227 K N 2.401 122.858 120.400 0.095 0.000 2.541 227 K HA 0.351 4.722 4.320 0.084 0.000 0.250 227 K C -2.046 174.579 176.600 0.043 0.000 0.950 227 K CA -0.547 55.789 56.287 0.081 0.000 0.805 227 K CB 3.209 35.764 32.500 0.092 0.000 1.166 227 K HN 0.495 8.692 8.250 0.061 0.090 0.430 228 I N 6.800 127.392 120.570 0.036 0.000 2.312 228 I HA 0.382 4.706 4.170 0.005 -0.151 0.290 228 I C -0.490 175.635 176.117 0.014 0.000 1.008 228 I CA -0.703 60.608 61.300 0.017 0.000 1.226 228 I CB 0.450 38.462 38.000 0.019 0.000 1.371 228 I HN 0.293 8.530 8.210 0.045 0.000 0.468 229 L N 4.805 126.032 121.223 0.006 0.000 2.409 229 L HA 0.588 4.933 4.340 0.007 0.000 0.272 229 L C -2.466 174.403 176.870 -0.002 0.000 0.980 229 L CA -0.783 54.060 54.840 0.005 0.000 0.826 229 L CB 2.909 44.974 42.059 0.009 0.000 1.268 229 L HN 0.545 8.775 8.230 -0.000 0.000 0.407 230 N N 2.519 121.219 118.700 -0.001 0.000 2.569 230 N HA 0.228 4.963 4.740 -0.008 0.000 0.254 230 N C -0.537 174.976 175.510 0.005 0.000 1.004 230 N CA -0.863 52.185 53.050 -0.003 0.000 0.904 230 N CB 1.235 39.719 38.487 -0.005 0.000 1.165 230 N HN -0.015 8.366 8.380 0.001 0.000 0.513 231 T N 2.716 117.273 114.554 0.005 0.000 2.919 231 T HA 0.362 4.715 4.350 0.005 0.000 0.302 231 T C 0.047 174.775 174.700 0.046 0.000 1.031 231 T CA -2.504 59.604 62.100 0.013 0.000 1.127 231 T CB -0.310 68.558 68.868 0.001 0.000 0.952 231 T HN 0.131 8.371 8.240 0.000 0.000 0.540 232 P HA -0.048 4.422 4.420 0.083 0.000 0.288 232 P C -1.394 176.010 177.300 0.172 0.000 1.448 232 P CA 0.558 63.739 63.100 0.136 0.000 0.764 232 P CB -1.555 30.270 31.700 0.207 0.000 1.472 233 N N -2.423 116.357 118.700 0.133 0.000 2.194 233 N HA 0.008 4.776 4.740 0.047 0.000 0.233 233 N C -1.874 173.667 175.510 0.051 0.000 1.392 233 N CA 0.280 53.389 53.050 0.098 0.000 0.790 233 N CB 1.550 40.148 38.487 0.185 0.000 1.291 233 N HN 0.078 8.380 8.380 0.098 0.137 0.518 234 c N -1.558 117.060 118.600 0.030 0.000 3.080 234 c HA 0.385 4.954 4.570 -0.001 0.000 0.307 234 c C -1.281 172.796 174.090 -0.022 0.000 1.311 234 c CA -1.276 55.054 56.329 0.001 0.000 1.533 234 c CB 2.288 44.798 42.510 0.001 0.000 1.970 234 c HN -0.552 7.698 8.230 0.032 0.000 0.467 235 A N 1.856 124.646 122.820 -0.050 0.000 2.364 235 A HA -0.095 4.191 4.320 -0.056 0.000 0.258 235 A C -1.082 176.459 177.584 -0.072 0.000 1.131 235 A CA 0.008 52.002 52.037 -0.072 0.000 0.800 235 A CB 0.494 19.423 19.000 -0.118 0.000 1.086 235 A HN 0.200 8.317 8.150 -0.055 0.000 0.508 236 C N 0.176 119.428 119.300 -0.079 0.000 2.727 236 C HA -0.209 4.224 4.460 -0.046 0.000 0.384 236 C C -0.350 174.590 174.990 -0.083 0.000 1.256 236 C CA 0.700 59.678 59.018 -0.067 0.000 1.410 236 C CB -2.578 25.123 27.740 -0.065 0.000 2.120 236 C HN 0.089 8.268 8.230 -0.085 0.000 0.590 237 Q N 8.252 128.016 119.800 -0.060 0.000 2.348 237 Q HA -0.047 4.241 4.340 -0.087 0.000 0.251 237 Q C -1.367 174.607 176.000 -0.042 0.000 1.113 237 Q CA -0.514 55.255 55.803 -0.057 0.000 0.902 237 Q CB 0.189 28.910 28.738 -0.028 0.000 1.333 237 Q HN -0.025 8.219 8.270 -0.043 0.000 0.457 238 I N 7.564 128.097 120.570 -0.061 0.000 2.321 238 I HA 0.570 4.940 4.170 -0.022 -0.213 0.291 238 I C -1.058 175.046 176.117 -0.020 0.000 0.998 238 I CA -1.120 60.153 61.300 -0.045 0.000 1.227 238 I CB 1.805 39.754 38.000 -0.084 0.000 1.368 238 I HN -0.086 8.068 8.210 -0.093 0.000 0.466 239 V N 7.959 127.877 119.914 0.007 0.000 2.448 239 V HA 0.411 4.636 4.120 0.029 -0.088 0.295 239 V C -1.992 174.116 176.094 0.023 0.000 1.025 239 V CA -1.518 60.797 62.300 0.024 0.000 0.859 239 V CB 2.369 34.212 31.823 0.034 0.000 0.988 239 V HN 0.977 9.066 8.190 0.013 0.110 0.431 240 A N 6.775 129.603 122.820 0.014 0.000 2.365 240 A HA 0.894 5.344 4.320 -0.054 -0.163 0.318 240 A C -2.662 174.871 177.584 -0.086 0.000 1.091 240 A CA -2.321 49.699 52.037 -0.029 0.000 0.763 240 A CB 4.028 23.052 19.000 0.040 0.000 1.248 240 A HN 1.174 9.240 8.150 0.030 0.101 0.442 241 R N 2.481 122.831 120.500 -0.250 0.000 2.312 241 R HA 0.296 4.570 4.340 -0.110 0.000 0.311 241 R C -1.273 174.919 176.300 -0.179 0.000 1.004 241 R CA -1.633 54.330 56.100 -0.228 0.000 0.902 241 R CB 2.086 32.196 30.300 -0.316 0.000 1.073 241 R HN 0.112 8.124 8.270 -0.430 0.000 0.457 242 L N 6.731 127.902 121.223 -0.087 0.000 2.367 242 L HA 0.070 4.520 4.340 -0.065 -0.149 0.275 242 L C 0.658 177.494 176.870 -0.057 0.000 1.129 242 L CA 0.746 55.550 54.840 -0.060 0.000 0.839 242 L CB -0.098 41.944 42.059 -0.028 0.000 1.133 242 L HN -0.111 8.082 8.230 -0.060 0.000 0.453 243 K N 3.718 124.087 120.400 -0.052 0.000 1.969 243 K HA -0.321 3.984 4.320 -0.025 0.000 0.216 243 K C 0.613 177.202 176.600 -0.019 0.000 1.048 243 K CA 2.775 59.043 56.287 -0.031 0.000 0.948 243 K CB 0.459 32.942 32.500 -0.030 0.000 0.726 243 K HN 0.596 8.810 8.250 -0.060 0.000 0.442 244 N N -3.175 115.514 118.700 -0.020 0.000 2.572 244 N HA 0.121 4.855 4.740 -0.010 0.000 0.287 244 N C -1.525 173.977 175.510 -0.014 0.000 1.136 244 N CA 0.521 53.563 53.050 -0.013 0.000 0.900 244 N CB 0.666 39.147 38.487 -0.010 0.000 1.484 244 N HN -0.583 7.939 8.380 -0.025 -0.157 0.526 245 N N 3.502 122.196 118.700 -0.011 0.000 2.467 245 N HA -0.071 4.663 4.740 -0.009 0.000 0.316 245 N C -1.370 174.136 175.510 -0.006 0.000 0.649 245 N CA 1.558 54.603 53.050 -0.009 0.000 0.731 245 N CB 0.418 38.898 38.487 -0.010 0.000 2.323 245 N HN 0.377 8.751 8.380 -0.009 0.000 1.339 246 N N -2.476 116.222 118.700 -0.004 0.000 2.951 246 N HA 0.067 4.806 4.740 -0.001 0.000 0.319 246 N C -1.471 174.040 175.510 0.001 0.000 0.803 246 N CA 0.670 53.720 53.050 -0.001 0.000 1.448 246 N CB 1.531 40.019 38.487 0.002 0.000 1.136 246 N HN -0.048 8.329 8.380 -0.006 0.000 1.433 247 R N -2.875 117.626 120.500 0.002 0.000 3.808 247 R HA 0.099 4.440 4.340 0.002 0.000 0.256 247 R C -2.497 173.803 176.300 -0.001 0.000 0.977 247 R CA -0.744 55.358 56.100 0.004 0.000 0.804 247 R CB 0.622 30.928 30.300 0.011 0.000 1.731 247 R HN -0.525 7.746 8.270 0.001 0.000 0.393 248 Q N 1.248 121.051 119.800 0.005 0.000 2.257 248 Q HA 0.065 4.393 4.340 -0.021 0.000 0.255 248 Q C -0.639 175.373 176.000 0.021 0.000 0.920 248 Q CA -0.479 55.324 55.803 0.000 0.000 0.927 248 Q CB 1.423 30.164 28.738 0.005 0.000 1.229 248 Q HN -0.028 8.250 8.270 0.013 0.000 0.433 249 V N 0.455 120.384 119.914 0.026 0.000 2.881 249 V HA 0.482 4.691 4.120 0.060 -0.053 0.316 249 V C -1.960 174.176 176.094 0.069 0.000 1.070 249 V CA -2.245 60.089 62.300 0.056 0.000 0.976 249 V CB 3.190 35.054 31.823 0.069 0.000 1.038 249 V HN 0.893 9.089 8.190 0.010 0.000 0.446 250 c N 2.004 120.662 118.600 0.098 0.000 2.295 250 c HA 0.226 4.837 4.570 0.069 0.000 0.331 250 c C -0.677 173.491 174.090 0.130 0.000 1.280 250 c CA -0.615 55.777 56.329 0.104 0.000 1.746 250 c CB -0.386 42.204 42.510 0.134 0.000 2.328 250 c HN 0.862 9.633 8.230 0.113 -0.473 0.521 251 I N 2.390 122.998 120.570 0.063 0.000 2.460 251 I HA 0.648 5.126 4.170 0.108 -0.244 0.298 251 I C -0.785 175.289 176.117 -0.071 0.000 0.989 251 I CA -2.939 58.376 61.300 0.025 0.000 1.173 251 I CB 1.862 39.820 38.000 -0.070 0.000 1.338 251 I HN 1.038 9.144 8.210 0.025 0.119 0.456 252 D N 5.725 126.084 120.400 -0.069 0.000 2.401 252 D HA 0.078 4.396 4.640 -0.535 0.000 0.254 252 D C -0.109 176.013 176.300 -0.297 0.000 1.192 252 D CA -1.349 52.480 54.000 -0.285 0.000 0.885 252 D CB 1.596 42.314 40.800 -0.136 0.000 1.147 252 D HN -0.399 8.012 8.370 0.068 0.000 0.478 253 P HA 0.087 4.355 4.420 -0.254 0.000 0.255 253 P C -1.208 175.967 177.300 -0.210 0.000 1.357 253 P CA -0.113 62.843 63.100 -0.240 0.000 0.839 253 P CB -0.170 31.416 31.700 -0.190 0.000 1.356 254 K N -2.994 117.278 120.400 -0.214 0.000 2.402 254 K HA 0.132 4.466 4.320 -0.132 -0.094 0.204 254 K C 0.068 176.578 176.600 -0.149 0.000 1.056 254 K CA -0.936 55.259 56.287 -0.152 0.000 1.069 254 K CB 0.720 33.148 32.500 -0.120 0.000 0.888 254 K HN -0.468 7.757 8.250 -0.242 -0.120 0.546 255 L N 0.549 121.629 121.223 -0.239 0.000 2.456 255 L HA -0.157 4.084 4.340 -0.165 0.000 0.272 255 L C 0.809 177.525 176.870 -0.256 0.000 1.189 255 L CA -0.167 54.498 54.840 -0.292 0.000 0.846 255 L CB 0.749 42.460 42.059 -0.580 0.000 1.111 255 L HN -0.843 7.149 8.230 -0.289 0.064 0.475 256 K N 5.829 126.152 120.400 -0.129 0.000 2.063 256 K HA -0.339 3.963 4.320 -0.031 0.000 0.208 256 K C 1.599 178.215 176.600 0.027 0.000 1.048 256 K CA 4.064 60.334 56.287 -0.028 0.000 0.928 256 K CB -0.251 32.267 32.500 0.029 0.000 0.713 256 K HN 0.639 8.829 8.250 -0.100 0.000 0.442 257 W N -4.136 117.145 121.300 -0.032 0.000 2.425 257 W HA -0.103 4.566 4.660 0.016 0.000 0.277 257 W C 1.603 178.146 176.519 0.040 0.000 1.231 257 W CA 1.851 59.194 57.345 -0.003 0.000 1.248 257 W CB -1.120 28.321 29.460 -0.032 0.000 1.117 257 W HN 0.017 8.221 8.180 0.041 0.000 0.568 258 I N 2.264 122.574 120.570 -0.433 0.000 2.202 258 I HA -0.469 3.550 4.170 -0.251 0.000 0.242 258 I C 2.247 178.330 176.117 -0.056 0.000 1.091 258 I CA 2.401 63.488 61.300 -0.355 0.000 1.368 258 I CB -1.094 36.576 38.000 -0.550 0.000 1.058 258 I HN -0.970 6.686 8.210 -0.722 0.121 0.410 259 Q N -0.859 118.897 119.800 -0.072 0.000 2.030 259 Q HA -0.379 3.945 4.340 -0.026 0.000 0.204 259 Q C 2.931 178.955 176.000 0.039 0.000 0.986 259 Q CA 2.892 58.685 55.803 -0.017 0.000 0.843 259 Q CB -1.058 27.664 28.738 -0.026 0.000 0.904 259 Q HN 0.386 8.573 8.270 -0.139 0.000 0.420 260 E N -0.502 119.745 120.200 0.079 0.000 2.058 260 E HA -0.314 4.073 4.350 0.061 0.000 0.194 260 E C 2.404 179.078 176.600 0.123 0.000 0.997 260 E CA 2.967 59.429 56.400 0.104 0.000 0.801 260 E CB -0.542 29.248 29.700 0.152 0.000 0.746 260 E HN -0.050 8.355 8.360 0.075 0.000 0.450 261 Y N 1.004 121.353 120.300 0.083 0.000 2.145 261 Y HA -0.381 4.227 4.550 0.097 0.000 0.286 261 Y C 2.220 178.147 175.900 0.046 0.000 1.145 261 Y CA 3.647 61.803 58.100 0.092 0.000 1.148 261 Y CB 0.114 38.666 38.460 0.154 0.000 0.981 261 Y HN -0.384 7.905 8.280 0.319 0.183 0.507 262 L N -2.505 118.787 121.223 0.114 0.000 1.989 262 L HA -0.577 3.777 4.340 0.024 0.000 0.211 262 L C 2.284 179.129 176.870 -0.042 0.000 1.071 262 L CA 3.306 58.162 54.840 0.026 0.000 0.749 262 L CB -0.481 41.600 42.059 0.037 0.000 0.890 262 L HN 0.300 8.642 8.230 0.188 0.000 0.431 263 E N -1.515 118.672 120.200 -0.022 0.000 2.085 263 E HA -0.357 3.977 4.350 -0.027 0.000 0.194 263 E C 2.613 179.181 176.600 -0.054 0.000 0.994 263 E CA 2.967 59.350 56.400 -0.029 0.000 0.801 263 E CB -0.154 29.541 29.700 -0.009 0.000 0.743 263 E HN 0.257 8.509 8.360 0.006 0.111 0.453 264 K N -3.026 117.326 120.400 -0.080 0.000 2.296 264 K HA 0.015 4.296 4.320 -0.064 0.000 0.200 264 K C 1.827 178.337 176.600 -0.151 0.000 1.048 264 K CA 0.837 57.064 56.287 -0.099 0.000 0.966 264 K CB -0.573 31.875 32.500 -0.086 0.000 0.754 264 K HN 0.115 8.216 8.250 -0.072 0.106 0.466 265 C N -0.029 119.139 119.300 -0.220 0.000 2.422 265 C HA -0.176 4.141 4.460 -0.238 0.000 0.279 265 C C 1.665 176.591 174.990 -0.108 0.000 1.305 265 C CA 2.460 61.350 59.018 -0.213 0.000 1.757 265 C CB -1.934 25.661 27.740 -0.241 0.000 1.962 265 C HN -0.187 7.776 8.230 -0.240 0.123 0.499 266 L N 0.077 121.253 121.223 -0.078 0.000 2.187 266 L HA -0.176 4.139 4.340 -0.041 0.000 0.213 266 L C 1.275 178.119 176.870 -0.043 0.000 1.100 266 L CA 2.233 57.044 54.840 -0.048 0.000 0.765 266 L CB -1.241 40.796 42.059 -0.036 0.000 0.904 266 L HN -0.167 8.006 8.230 -0.083 0.007 0.437 267 N N -1.790 116.879 118.700 -0.051 0.000 2.349 267 N HA -0.079 4.643 4.740 -0.030 0.000 0.180 267 N C 0.135 175.620 175.510 -0.040 0.000 1.024 267 N CA 0.895 53.921 53.050 -0.039 0.000 0.869 267 N CB 1.361 39.825 38.487 -0.037 0.000 1.022 267 N HN -0.439 7.726 8.380 -0.066 0.176 0.433 268 K N 0.000 120.366 120.400 -0.056 0.000 0.000 268 K HA 0.000 4.300 4.320 -0.034 0.000 0.000 268 K CA 0.000 56.258 56.287 -0.048 0.000 0.000 268 K CB 0.000 32.465 32.500 -0.058 0.000 0.000 268 K HN 0.000 8.204 8.250 -0.076 0.000 0.000