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 2k1j_1_A DATA FIRST_RESID 187 DATA SEQUENCE MDMPVDPNEP TYCLCHQVSY GEMIGCDNPD CSIEWFHFAC VGLTTKPRGK DATA SEQUENCE WFCPRCSQER KKK 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 187 M HA 0.000 4.483 4.480 0.005 0.000 0.227 187 M C 0.000 176.304 176.300 0.006 0.000 1.140 187 M CA 0.000 55.303 55.300 0.005 0.000 0.988 187 M CB 0.000 32.603 32.600 0.005 0.000 1.302 188 D N 0.603 121.006 120.400 0.006 0.000 3.831 188 D HA -0.138 4.506 4.640 0.006 0.000 0.276 188 D C -1.485 174.820 176.300 0.008 0.000 2.100 188 D CA 0.636 54.640 54.000 0.007 0.000 1.140 188 D CB 0.130 40.935 40.800 0.009 0.000 0.949 188 D HN -0.137 8.237 8.370 0.005 0.000 1.144 189 M N 1.946 121.552 119.600 0.010 0.000 2.693 189 M HA 0.239 4.725 4.480 0.009 0.000 0.224 189 M C -2.465 173.843 176.300 0.013 0.000 1.149 189 M CA -2.005 53.301 55.300 0.011 0.000 0.622 189 M CB 0.095 32.702 32.600 0.011 0.000 1.443 189 M HN 0.026 8.322 8.290 0.011 0.000 0.431 190 P HA 0.146 4.576 4.420 0.017 0.000 0.274 190 P C -1.642 175.665 177.300 0.011 0.000 1.256 190 P CA -0.367 62.741 63.100 0.013 0.000 0.795 190 P CB 0.560 32.266 31.700 0.010 0.000 1.038 191 V N -0.540 119.380 119.914 0.010 0.000 3.165 191 V HA 0.170 4.295 4.120 0.008 0.000 0.309 191 V C -0.419 175.677 176.094 0.003 0.000 1.267 191 V CA -1.723 60.581 62.300 0.008 0.000 1.067 191 V CB 1.754 33.584 31.823 0.012 0.000 1.082 191 V HN -0.034 8.162 8.190 0.010 0.000 0.451 192 D N 2.540 122.940 120.400 0.001 0.000 2.406 192 D HA 0.082 4.720 4.640 -0.003 0.000 0.234 192 D C -0.166 176.129 176.300 -0.008 0.000 1.196 192 D CA -0.295 53.703 54.000 -0.003 0.000 0.881 192 D CB 0.442 41.241 40.800 -0.002 0.000 1.205 192 D HN -0.057 8.315 8.370 0.003 0.000 0.453 193 P HA 0.001 4.407 4.420 -0.022 0.000 0.252 193 P C -1.568 175.720 177.300 -0.020 0.000 1.265 193 P CA 0.595 63.685 63.100 -0.018 0.000 0.775 193 P CB 0.199 31.890 31.700 -0.016 0.000 1.128 194 N N -1.220 117.470 118.700 -0.016 0.000 2.467 194 N HA -0.004 4.724 4.740 -0.020 0.000 0.278 194 N C -1.246 174.256 175.510 -0.014 0.000 1.306 194 N CA 0.156 53.197 53.050 -0.015 0.000 0.905 194 N CB 0.543 39.024 38.487 -0.010 0.000 1.236 194 N HN 0.053 8.303 8.380 -0.011 0.123 0.509 195 E N 1.746 121.935 120.200 -0.019 0.000 2.402 195 E HA 0.352 4.700 4.350 -0.003 0.000 0.244 195 E C -2.502 174.076 176.600 -0.036 0.000 0.945 195 E CA -2.587 53.806 56.400 -0.012 0.000 0.774 195 E CB 1.455 31.155 29.700 0.000 0.000 1.296 195 E HN -0.272 8.000 8.360 -0.025 0.073 0.414 196 P HA 0.180 4.514 4.420 -0.143 0.000 0.278 196 P C -1.307 175.880 177.300 -0.189 0.000 1.238 196 P CA -0.345 62.670 63.100 -0.141 0.000 0.794 196 P CB 1.208 32.810 31.700 -0.165 0.000 0.955 197 T N -3.601 110.773 114.554 -0.300 0.000 2.888 197 T HA 0.354 4.827 4.350 -0.020 -0.135 0.288 197 T C -1.878 172.545 174.700 -0.462 0.000 1.063 197 T CA -2.000 59.975 62.100 -0.208 0.000 1.010 197 T CB 2.759 71.608 68.868 -0.032 0.000 1.214 197 T HN -0.408 7.655 8.240 -0.295 0.000 0.533 198 Y N -1.571 118.783 120.300 0.091 0.000 3.223 198 Y HA 0.145 4.784 4.550 0.148 0.000 0.159 198 Y C 0.655 176.561 175.900 0.009 0.000 0.875 198 Y CA 1.124 59.299 58.100 0.125 0.000 1.850 198 Y CB 0.922 39.547 38.460 0.274 0.000 1.362 198 Y HN -0.235 8.190 8.280 0.242 0.000 0.341 199 C N 0.054 119.404 119.300 0.082 0.000 2.801 199 C HA 0.080 4.565 4.460 -0.322 -0.218 0.376 199 C C 2.153 177.083 174.990 -0.100 0.000 1.323 199 C CA 0.438 59.359 59.018 -0.162 0.000 2.170 199 C CB 0.705 28.218 27.740 -0.378 0.000 2.650 199 C HN 0.398 8.709 8.230 0.135 0.000 0.736 200 L N -0.045 121.129 121.223 -0.082 0.000 2.447 200 L HA -0.103 4.213 4.340 -0.040 0.000 0.225 200 L C 0.136 176.787 176.870 -0.366 0.000 1.148 200 L CA 2.420 57.210 54.840 -0.084 0.000 0.808 200 L CB -0.958 41.171 42.059 0.117 0.000 0.928 200 L HN 0.368 8.597 8.230 -0.002 0.000 0.448 201 C N -1.913 117.218 119.300 -0.281 0.000 2.481 201 C HA -0.165 4.133 4.460 -0.271 0.000 0.275 201 C C -0.211 174.647 174.990 -0.220 0.000 1.419 201 C CA 0.696 59.547 59.018 -0.278 0.000 1.773 201 C CB 0.069 27.650 27.740 -0.264 0.000 1.862 201 C HN -0.448 7.553 8.230 -0.223 0.095 0.530 202 H N -1.151 117.880 119.070 -0.066 0.000 2.765 202 H HA -0.416 4.114 4.556 -0.043 0.000 0.332 202 H C -1.809 173.503 175.328 -0.027 0.000 1.180 202 H CA 0.369 56.392 56.048 -0.042 0.000 1.142 202 H CB -2.966 26.777 29.762 -0.032 0.000 1.576 202 H HN -0.165 7.919 8.280 -0.048 0.167 0.420 203 Q N -2.945 116.907 119.800 0.088 0.000 2.458 203 Q HA 0.271 4.662 4.340 0.085 0.000 0.282 203 Q C -1.331 174.789 176.000 0.200 0.000 1.106 203 Q CA -2.384 53.474 55.803 0.091 0.000 0.814 203 Q CB 2.812 31.568 28.738 0.029 0.000 1.425 203 Q HN -0.244 8.067 8.270 0.069 0.000 0.437 204 V N -0.154 119.881 119.914 0.201 0.000 3.611 204 V HA 0.033 4.519 4.120 0.323 -0.172 0.296 204 V C 1.396 177.735 176.094 0.409 0.000 1.091 204 V CA -0.683 61.787 62.300 0.284 0.000 1.103 204 V CB 0.205 32.124 31.823 0.159 0.000 1.157 204 V HN 0.125 8.397 8.190 0.135 0.000 0.471 205 S N -0.659 115.228 115.700 0.313 0.000 2.550 205 S HA -0.286 3.938 4.470 -0.411 0.000 0.285 205 S C -0.335 174.297 174.600 0.054 0.000 1.326 205 S CA 1.122 59.302 58.200 -0.034 0.000 1.037 205 S CB 0.281 63.392 63.200 -0.148 0.000 0.838 205 S HN 0.074 8.579 8.310 0.325 0.000 0.519 206 Y N -0.223 119.855 120.300 -0.369 0.000 2.725 206 Y HA 0.195 4.589 4.550 -0.259 0.000 0.333 206 Y C -0.742 174.913 175.900 -0.409 0.000 1.242 206 Y CA -0.901 56.985 58.100 -0.357 0.000 1.059 206 Y CB -0.083 38.106 38.460 -0.451 0.000 1.306 206 Y HN -0.032 7.766 8.280 -0.803 0.000 0.454 207 G N -0.036 108.581 108.800 -0.307 0.000 2.456 207 G HA2 -0.146 3.610 3.960 -0.340 0.000 0.213 207 G HA3 -0.146 3.658 3.960 -0.260 0.000 0.213 207 G C -1.050 173.560 174.900 -0.483 0.000 1.215 207 G CA 0.278 45.167 45.100 -0.351 0.000 0.805 207 G HN 0.192 8.385 8.290 -0.162 0.000 0.537 208 E N 1.460 121.344 120.200 -0.527 0.000 2.133 208 E HA 0.165 4.074 4.350 -0.734 0.000 0.274 208 E C -1.546 174.523 176.600 -0.885 0.000 0.930 208 E CA -0.831 55.035 56.400 -0.890 0.000 0.770 208 E CB 0.480 29.468 29.700 -1.186 0.000 1.104 208 E HN -0.051 8.063 8.360 -0.409 0.000 0.403 209 M N 2.432 121.664 119.600 -0.614 0.000 2.484 209 M HA 0.669 5.469 4.480 0.287 -0.148 0.289 209 M C -2.030 174.534 176.300 0.440 0.000 1.206 209 M CA -0.859 54.430 55.300 -0.018 0.000 0.892 209 M CB 4.067 36.362 32.600 -0.508 0.000 1.712 209 M HN 0.387 8.370 8.290 -0.510 0.000 0.462 210 I N -0.791 120.099 120.570 0.534 0.000 2.894 210 I HA 0.379 4.706 4.170 0.261 0.000 0.302 210 I C -3.259 172.939 176.117 0.135 0.000 1.188 210 I CA -1.629 59.763 61.300 0.154 0.000 1.014 210 I CB 4.136 41.848 38.000 -0.481 0.000 1.242 210 I HN 0.475 9.041 8.210 0.593 0.000 0.430 211 G N 1.455 110.161 108.800 -0.156 0.000 2.591 211 G HA2 0.166 4.441 3.960 0.494 0.000 0.306 211 G HA3 0.166 3.798 3.960 -0.654 -0.064 0.306 211 G C -2.125 172.999 174.900 0.373 0.000 1.334 211 G CA -1.796 43.307 45.100 0.005 0.000 0.981 211 G HN 0.080 8.200 8.290 -0.282 0.000 0.491 212 C N 1.709 121.426 119.300 0.695 0.000 2.676 212 C HA 0.058 5.168 4.460 0.826 -0.155 0.416 212 C C 0.710 175.917 174.990 0.363 0.000 1.299 212 C CA 0.432 59.819 59.018 0.614 0.000 2.048 212 C CB -0.021 27.978 27.740 0.433 0.000 2.713 212 C HN 0.542 9.280 8.230 0.846 0.000 0.624 213 D N 5.700 126.352 120.400 0.419 0.000 2.339 213 D HA 0.111 4.865 4.640 0.191 0.000 0.217 213 D C -0.756 175.725 176.300 0.301 0.000 1.050 213 D CA 0.279 54.462 54.000 0.305 0.000 0.856 213 D CB 0.767 41.708 40.800 0.234 0.000 0.922 213 D HN 0.002 8.722 8.370 0.583 0.000 0.518 214 N N -0.351 118.497 118.700 0.248 0.000 2.525 214 N HA 0.083 4.907 4.740 0.139 0.000 0.271 214 N C -0.165 175.391 175.510 0.077 0.000 1.194 214 N CA -1.562 51.551 53.050 0.105 0.000 0.964 214 N CB -0.455 37.998 38.487 -0.056 0.000 1.126 214 N HN -0.801 7.657 8.380 0.238 0.065 0.452 215 P HA 0.092 4.538 4.420 0.043 0.000 0.249 215 P C -1.648 175.667 177.300 0.025 0.000 1.241 215 P CA 1.024 64.147 63.100 0.038 0.000 0.781 215 P CB -0.112 31.608 31.700 0.033 0.000 1.088 216 D N -3.244 117.166 120.400 0.016 0.000 2.514 216 D HA 0.050 4.697 4.640 0.011 0.000 0.225 216 D C -0.673 175.638 176.300 0.018 0.000 1.159 216 D CA -0.391 53.612 54.000 0.005 0.000 0.823 216 D CB 0.179 40.966 40.800 -0.021 0.000 1.097 216 D HN -0.209 8.056 8.370 0.012 0.112 0.519 217 C N 2.041 121.366 119.300 0.042 0.000 2.634 217 C HA -0.131 4.378 4.460 0.082 0.000 0.418 217 C C 0.021 175.069 174.990 0.097 0.000 1.373 217 C CA 1.224 60.298 59.018 0.094 0.000 1.756 217 C CB 0.810 28.650 27.740 0.167 0.000 2.589 217 C HN -0.556 7.700 8.230 0.044 0.000 0.602 218 S N 7.621 123.383 115.700 0.105 0.000 2.554 218 S HA 0.150 4.655 4.470 0.059 0.000 0.226 218 S C -0.170 174.481 174.600 0.085 0.000 0.980 218 S CA 0.195 58.441 58.200 0.078 0.000 0.939 218 S CB -0.058 63.177 63.200 0.059 0.000 0.832 218 S HN 0.449 8.833 8.310 0.123 0.000 0.486 219 I N -0.742 119.900 120.570 0.119 0.000 4.338 219 I HA 0.179 4.370 4.170 0.034 0.000 0.315 219 I C 0.564 176.680 176.117 -0.002 0.000 1.262 219 I CA -0.212 61.112 61.300 0.040 0.000 1.298 219 I CB 1.289 39.299 38.000 0.017 0.000 1.257 219 I HN -0.705 7.540 8.210 0.177 0.071 0.444 220 E N -2.254 118.011 120.200 0.109 0.000 3.713 220 E HA -0.508 3.965 4.350 0.204 0.000 0.287 220 E C -1.523 175.067 176.600 -0.017 0.000 0.672 220 E CA 2.226 58.682 56.400 0.094 0.000 1.003 220 E CB -1.773 27.941 29.700 0.024 0.000 1.545 220 E HN -0.077 8.408 8.360 0.209 0.000 0.438 221 W N -3.535 117.725 121.300 -0.067 0.000 3.033 221 W HA 0.138 5.076 4.660 0.279 -0.111 0.336 221 W C -1.808 174.443 176.519 -0.447 0.000 1.173 221 W CA -1.115 56.256 57.345 0.043 0.000 1.185 221 W CB 3.781 33.411 29.460 0.284 0.000 1.425 221 W HN -0.511 7.537 8.180 -0.033 0.112 0.536 222 F N -3.700 116.690 119.950 0.734 0.000 2.654 222 F HA 0.357 5.127 4.527 0.404 0.000 0.308 222 F C -1.192 174.951 175.800 0.573 0.000 1.108 222 F CA -0.853 57.465 58.000 0.531 0.000 0.957 222 F CB 4.679 44.001 39.000 0.537 0.000 1.309 222 F HN 0.678 9.556 8.300 0.963 0.000 0.446 223 H N 1.258 120.514 119.070 0.310 0.000 2.629 223 H HA 0.178 4.908 4.556 0.290 0.000 0.357 223 H C 1.957 177.533 175.328 0.414 0.000 1.121 223 H CA -0.703 55.473 56.048 0.214 0.000 1.406 223 H CB 1.138 30.878 29.762 -0.037 0.000 1.456 223 H HN -0.028 8.540 8.280 0.481 0.000 0.579 224 F N 4.043 124.146 119.950 0.254 0.000 2.065 224 F HA -0.380 4.242 4.527 0.158 0.000 0.298 224 F C 1.968 177.885 175.800 0.195 0.000 1.112 224 F CA 2.395 60.498 58.000 0.173 0.000 1.212 224 F CB -1.336 37.722 39.000 0.095 0.000 0.975 224 F HN -0.114 8.352 8.300 0.277 0.000 0.476 225 A N -4.103 118.946 122.820 0.383 0.000 2.168 225 A HA -0.122 4.339 4.320 0.235 0.000 0.215 225 A C 0.702 178.427 177.584 0.235 0.000 1.152 225 A CA 1.608 53.801 52.037 0.261 0.000 0.716 225 A CB -1.325 17.793 19.000 0.197 0.000 0.794 225 A HN 0.393 8.755 8.150 0.353 0.000 0.465 226 C N -3.392 116.083 119.300 0.292 0.000 2.539 226 C HA -0.144 4.412 4.460 0.160 0.000 0.271 226 C C 0.213 175.353 174.990 0.250 0.000 1.412 226 C CA 1.638 60.801 59.018 0.242 0.000 1.729 226 C CB 0.019 27.919 27.740 0.266 0.000 1.739 226 C HN -0.521 7.768 8.230 0.390 0.175 0.570 227 V N -1.247 118.837 119.914 0.284 0.000 3.485 227 V HA 0.111 4.324 4.120 0.155 0.000 0.280 227 V C 0.022 176.222 176.094 0.177 0.000 1.495 227 V CA -0.378 62.062 62.300 0.234 0.000 1.018 227 V CB 2.199 34.251 31.823 0.382 0.000 0.818 227 V HN -0.246 7.965 8.190 0.323 0.173 0.436 228 G N 0.600 109.511 108.800 0.184 0.000 2.131 228 G HA2 -0.272 3.768 3.960 0.134 0.000 0.201 228 G HA3 -0.272 3.751 3.960 0.104 0.000 0.201 228 G C -0.411 174.565 174.900 0.127 0.000 1.000 228 G CA -0.072 45.110 45.100 0.136 0.000 0.680 228 G HN -0.472 7.849 8.290 0.227 0.105 0.514 229 L N -0.929 120.385 121.223 0.151 0.000 2.466 229 L HA 0.146 4.495 4.340 0.015 0.000 0.257 229 L C -0.138 176.784 176.870 0.085 0.000 1.189 229 L CA 0.475 55.340 54.840 0.041 0.000 0.813 229 L CB 0.788 42.753 42.059 -0.156 0.000 1.118 229 L HN -0.197 8.065 8.230 0.223 0.102 0.471 230 T N -2.401 112.152 114.554 -0.001 0.000 3.009 230 T HA 0.266 4.727 4.350 0.185 0.000 0.267 230 T C -0.654 174.072 174.700 0.042 0.000 0.942 230 T CA 0.277 62.425 62.100 0.080 0.000 0.883 230 T CB 0.776 69.676 68.868 0.054 0.000 1.192 230 T HN 0.093 8.280 8.240 -0.089 0.000 0.524 231 T N -0.330 114.113 114.554 -0.186 0.000 2.654 231 T HA 0.202 4.546 4.350 -0.010 0.000 0.289 231 T C -2.578 171.737 174.700 -0.642 0.000 1.062 231 T CA -1.411 60.563 62.100 -0.210 0.000 1.041 231 T CB 1.971 70.777 68.868 -0.103 0.000 1.417 231 T HN -0.778 7.276 8.240 -0.310 0.000 0.510 232 K N 0.504 120.696 120.400 -0.347 0.000 2.527 232 K HA 0.320 4.238 4.320 -0.669 0.000 0.240 232 K C -1.218 175.271 176.600 -0.185 0.000 0.989 232 K CA -2.700 53.386 56.287 -0.335 0.000 0.985 232 K CB 1.131 33.638 32.500 0.011 0.000 1.221 232 K HN 0.119 8.283 8.250 -0.143 0.000 0.458 233 P HA 0.177 4.556 4.420 -0.069 0.000 0.275 233 P C -1.760 175.497 177.300 -0.073 0.000 1.266 233 P CA -0.374 62.668 63.100 -0.097 0.000 0.793 233 P CB 0.900 32.571 31.700 -0.048 0.000 1.074 234 R N -0.863 119.619 120.500 -0.031 0.000 2.564 234 R HA 0.179 4.507 4.340 -0.019 0.000 0.284 234 R C -0.847 175.450 176.300 -0.004 0.000 1.031 234 R CA 0.141 56.231 56.100 -0.015 0.000 0.904 234 R CB 1.154 31.448 30.300 -0.010 0.000 1.199 234 R HN 0.285 8.542 8.270 -0.022 0.000 0.443 235 G N 2.828 111.631 108.800 0.004 0.000 2.298 235 G HA2 -0.239 3.717 3.960 -0.007 0.000 0.309 235 G HA3 -0.239 3.712 3.960 -0.016 0.000 0.309 235 G C -2.279 172.623 174.900 0.003 0.000 1.279 235 G CA -0.788 44.309 45.100 -0.004 0.000 1.042 235 G HN 0.058 8.353 8.290 0.007 0.000 0.480 236 K N 1.277 121.642 120.400 -0.057 0.000 2.419 236 K HA -0.097 4.295 4.320 -0.089 -0.126 0.282 236 K C -0.970 175.517 176.600 -0.188 0.000 1.056 236 K CA 0.586 56.777 56.287 -0.161 0.000 1.035 236 K CB 0.203 32.537 32.500 -0.277 0.000 0.921 236 K HN -0.025 8.184 8.250 -0.069 0.000 0.472 237 W N 7.316 128.426 121.300 -0.317 0.000 2.915 237 W HA 0.150 4.631 4.660 -0.298 0.000 0.337 237 W C -2.794 173.675 176.519 -0.083 0.000 1.102 237 W CA -1.152 56.051 57.345 -0.236 0.000 1.224 237 W CB 2.763 32.170 29.460 -0.089 0.000 1.416 237 W HN 0.091 8.336 8.180 0.108 0.000 0.503 238 F N 4.307 123.657 119.950 -1.000 0.000 2.540 238 F HA 0.456 4.586 4.527 -0.662 0.000 0.317 238 F C 0.247 175.003 175.800 -1.741 0.000 1.104 238 F CA -3.232 54.170 58.000 -0.997 0.000 0.913 238 F CB 2.572 41.258 39.000 -0.523 0.000 1.170 238 F HN -0.046 7.577 8.300 -1.130 0.000 0.450 239 C N 1.992 120.571 119.300 -1.203 0.000 2.633 239 C HA 0.223 3.898 4.460 -1.308 0.000 0.345 239 C C 0.317 174.937 174.990 -0.617 0.000 1.384 239 C CA -2.717 55.607 59.018 -1.157 0.000 2.418 239 C CB 0.379 27.116 27.740 -1.672 0.000 2.425 239 C HN 0.055 7.855 8.230 -0.716 0.000 0.705 240 P HA -0.147 4.153 4.420 -0.200 0.000 0.220 240 P C -0.019 177.188 177.300 -0.155 0.000 1.152 240 P CA 2.140 65.122 63.100 -0.196 0.000 0.812 240 P CB 0.276 31.931 31.700 -0.075 0.000 0.792 241 R N -4.334 116.082 120.500 -0.140 0.000 2.323 241 R HA -0.086 4.210 4.340 -0.074 0.000 0.198 241 R C 0.676 176.891 176.300 -0.142 0.000 0.988 241 R CA 2.184 58.228 56.100 -0.095 0.000 1.041 241 R CB -1.270 29.015 30.300 -0.025 0.000 0.926 241 R HN 0.092 8.269 8.270 -0.154 0.000 0.476 242 C N -1.957 117.208 119.300 -0.226 0.000 3.188 242 C HA 0.259 4.557 4.460 -0.270 0.000 0.315 242 C C 0.442 175.259 174.990 -0.289 0.000 1.285 242 C CA 0.647 59.482 59.018 -0.305 0.000 1.729 242 C CB 2.258 29.747 27.740 -0.418 0.000 2.257 242 C HN -0.201 7.674 8.230 -0.271 0.193 0.645 243 S N -0.062 115.519 115.700 -0.198 0.000 2.786 243 S HA 0.082 4.501 4.470 -0.085 0.000 0.269 243 S C 0.589 175.130 174.600 -0.098 0.000 1.040 243 S CA 1.715 59.852 58.200 -0.105 0.000 1.099 243 S CB 0.274 63.471 63.200 -0.005 0.000 0.936 243 S HN -0.357 7.822 8.310 -0.217 0.000 0.450 244 Q N 2.692 122.417 119.800 -0.125 0.000 2.436 244 Q HA -0.176 4.120 4.340 -0.074 0.000 0.209 244 Q C 1.142 177.103 176.000 -0.065 0.000 0.965 244 Q CA 1.589 57.339 55.803 -0.089 0.000 0.910 244 Q CB -0.104 28.579 28.738 -0.091 0.000 0.980 244 Q HN -0.139 8.026 8.270 -0.174 0.000 0.491 245 E N -1.883 118.274 120.200 -0.072 0.000 2.204 245 E HA -0.186 4.137 4.350 -0.044 0.000 0.195 245 E C 1.192 177.767 176.600 -0.043 0.000 0.990 245 E CA 1.002 57.370 56.400 -0.054 0.000 0.821 245 E CB 0.180 29.843 29.700 -0.061 0.000 0.750 245 E HN -0.495 7.766 8.360 -0.094 0.043 0.477 246 R N -0.072 120.401 120.500 -0.045 0.000 4.779 246 R HA -0.052 4.269 4.340 -0.031 0.000 0.217 246 R C -0.260 176.023 176.300 -0.028 0.000 1.934 246 R CA 0.436 56.516 56.100 -0.034 0.000 1.623 246 R CB -0.740 29.540 30.300 -0.034 0.000 1.364 246 R HN -0.751 7.451 8.270 -0.055 0.035 0.799 247 K N 0.559 120.944 120.400 -0.025 0.000 3.054 247 K HA 0.035 4.345 4.320 -0.017 0.000 0.203 247 K C -0.879 175.712 176.600 -0.015 0.000 1.126 247 K CA -0.708 55.568 56.287 -0.019 0.000 1.023 247 K CB 0.085 32.574 32.500 -0.020 0.000 0.722 247 K HN -0.142 8.000 8.250 -0.026 0.092 0.441 248 K N 0.352 120.743 120.400 -0.015 0.000 3.653 248 K HA -0.398 3.915 4.320 -0.013 0.000 0.275 248 K C -0.303 176.290 176.600 -0.011 0.000 0.962 248 K CA 0.801 57.080 56.287 -0.012 0.000 0.773 248 K CB -0.775 31.720 32.500 -0.010 0.000 1.463 248 K HN 0.130 8.370 8.250 -0.017 0.000 0.450 249 K N 0.000 120.392 120.400 -0.014 0.000 2.780 249 K HA 0.000 4.311 4.320 -0.015 0.000 0.191 249 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 249 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 249 K HN 0.000 8.240 8.250 -0.016 0.000 0.543