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 1b8i_1_B DATA FIRST_RESID 205 DATA SEQUENCE RRNFSKQASE ILNEYFYSHL SNPYPSEEAK EELARKCGIT VSQVSNWFGN DATA SEQUENCE KRIRYKKN 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 205 R HA 0.000 nan 4.340 nan 0.000 0.208 205 R C 0.000 176.274 176.300 -0.044 0.000 0.893 205 R CA 0.000 56.078 56.100 -0.037 0.000 0.921 205 R CB 0.000 30.267 30.300 -0.054 0.000 0.687 206 R N 2.075 122.547 120.500 -0.047 0.000 2.691 206 R HA 0.309 4.650 4.340 0.002 0.000 0.259 206 R C -0.338 175.902 176.300 -0.100 0.000 1.048 206 R CA -0.313 55.764 56.100 -0.037 0.000 1.086 206 R CB 1.012 31.319 30.300 0.012 0.000 1.166 206 R HN 0.690 nan 8.270 nan 0.000 0.526 207 N N 0.568 119.233 118.700 -0.059 0.000 2.295 207 N HA 0.163 4.904 4.740 0.002 0.000 0.221 207 N C -1.398 174.128 175.510 0.027 0.000 1.129 207 N CA -0.021 52.975 53.050 -0.091 0.000 0.836 207 N CB -0.084 38.389 38.487 -0.023 0.000 1.040 207 N HN 0.428 nan 8.380 nan 0.000 0.494 208 F N -1.395 118.572 119.950 0.029 0.000 2.183 208 F HA -0.235 4.292 4.527 0.001 0.000 0.318 208 F C 0.509 176.316 175.800 0.011 0.000 1.290 208 F CA -0.686 57.327 58.000 0.022 0.000 0.912 208 F CB -1.387 37.633 39.000 0.034 0.000 4.135 208 F HN 0.030 nan 8.300 nan 0.000 0.137 209 S N 1.566 117.388 115.700 0.203 0.000 2.617 209 S HA 0.514 4.985 4.470 0.002 0.000 0.269 209 S C 0.835 175.471 174.600 0.059 0.000 1.292 209 S CA -0.213 58.037 58.200 0.084 0.000 1.010 209 S CB 2.116 65.330 63.200 0.024 0.000 0.944 209 S HN 0.683 nan 8.310 nan 0.000 0.536 210 K N 1.107 121.531 120.400 0.041 0.000 2.057 210 K HA -0.118 4.203 4.320 0.002 0.000 0.206 210 K C 2.485 179.080 176.600 -0.008 0.000 1.050 210 K CA 1.974 58.279 56.287 0.031 0.000 0.935 210 K CB -0.896 31.621 32.500 0.028 0.000 0.715 210 K HN 0.901 nan 8.250 nan 0.000 0.439 211 Q N -0.415 119.372 119.800 -0.021 0.000 2.135 211 Q HA -0.140 4.201 4.340 0.002 0.000 0.204 211 Q C 1.744 177.688 176.000 -0.093 0.000 0.981 211 Q CA 1.894 57.671 55.803 -0.043 0.000 0.856 211 Q CB -0.307 28.410 28.738 -0.034 0.000 0.902 211 Q HN 0.183 nan 8.270 nan 0.000 0.425 212 A N 1.047 123.785 122.820 -0.136 0.000 1.898 212 A HA -0.082 4.239 4.320 0.002 0.000 0.216 212 A C 2.258 179.633 177.584 -0.349 0.000 1.181 212 A CA 1.557 53.431 52.037 -0.273 0.000 0.620 212 A CB -0.532 18.242 19.000 -0.377 0.000 0.819 212 A HN 0.454 nan 8.150 nan 0.000 0.442 213 S N -0.634 114.930 115.700 -0.226 0.000 2.515 213 S HA -0.045 4.427 4.470 0.002 0.000 0.231 213 S C 1.657 176.194 174.600 -0.105 0.000 0.987 213 S CA 0.916 59.021 58.200 -0.159 0.000 0.936 213 S CB -0.079 63.163 63.200 0.070 0.000 0.766 213 S HN 0.673 nan 8.310 nan 0.000 0.528 214 E N 1.011 121.159 120.200 -0.086 0.000 2.028 214 E HA -0.035 4.316 4.350 0.002 0.000 0.190 214 E C 1.809 178.380 176.600 -0.049 0.000 0.984 214 E CA 0.871 57.250 56.400 -0.035 0.000 0.800 214 E CB -0.107 29.577 29.700 -0.028 0.000 0.758 214 E HN 0.422 nan 8.360 nan 0.000 0.448 215 I N 0.991 121.499 120.570 -0.103 0.000 2.113 215 I HA -0.319 3.852 4.170 0.002 0.000 0.238 215 I C 2.346 178.385 176.117 -0.130 0.000 1.070 215 I CA 1.098 62.346 61.300 -0.086 0.000 1.332 215 I CB -0.290 37.640 38.000 -0.115 0.000 1.044 215 I HN 0.109 nan 8.210 nan 0.000 0.402 216 L N 0.326 121.303 121.223 -0.409 0.000 2.013 216 L HA -0.283 4.058 4.340 0.002 0.000 0.212 216 L C 2.195 178.687 176.870 -0.630 0.000 1.073 216 L CA 1.959 56.297 54.840 -0.836 0.000 0.753 216 L CB -0.871 40.087 42.059 -1.836 0.000 0.890 216 L HN 0.314 nan 8.230 nan 0.000 0.432 217 N N -0.554 117.993 118.700 -0.255 0.000 2.084 217 N HA -0.231 4.510 4.740 0.002 0.000 0.190 217 N C 1.698 177.513 175.510 0.507 0.000 1.030 217 N CA 1.265 54.510 53.050 0.324 0.000 0.849 217 N CB -0.089 38.636 38.487 0.397 0.000 1.012 217 N HN 0.410 nan 8.380 nan 0.000 0.423 218 E N 0.433 120.804 120.200 0.285 0.000 2.048 218 E HA -0.315 4.036 4.350 0.002 0.000 0.202 218 E C 1.854 178.672 176.600 0.362 0.000 1.021 218 E CA 1.412 57.978 56.400 0.278 0.000 0.825 218 E CB -0.856 28.936 29.700 0.154 0.000 0.756 218 E HN 0.496 nan 8.360 nan 0.000 0.454 219 Y N 0.126 120.574 120.300 0.246 0.000 2.049 219 Y HA -0.241 4.311 4.550 0.003 0.000 0.277 219 Y C 2.213 178.352 175.900 0.398 0.000 1.143 219 Y CA 2.213 60.532 58.100 0.365 0.000 1.115 219 Y CB -1.170 37.454 38.460 0.275 0.000 0.975 219 Y HN 0.235 nan 8.280 nan 0.000 0.487 220 F N -0.272 120.033 119.950 0.591 0.000 2.063 220 F HA -0.393 4.135 4.527 0.002 0.000 0.298 220 F C 1.974 177.849 175.800 0.125 0.000 1.105 220 F CA 2.304 60.528 58.000 0.373 0.000 1.215 220 F CB -1.029 37.952 39.000 -0.032 0.000 0.972 220 F HN 0.166 nan 8.300 nan 0.000 0.483 221 Y N 0.173 120.720 120.300 0.413 0.000 2.352 221 Y HA -0.166 4.385 4.550 0.002 0.000 0.292 221 Y C 2.646 178.600 175.900 0.090 0.000 1.136 221 Y CA 1.164 59.403 58.100 0.231 0.000 1.227 221 Y CB -1.105 37.530 38.460 0.291 0.000 0.991 221 Y HN 0.053 nan 8.280 nan 0.000 0.545 222 S N -0.743 115.106 115.700 0.248 0.000 2.361 222 S HA -0.172 4.299 4.470 0.002 0.000 0.214 222 S C 0.300 174.890 174.600 -0.015 0.000 1.034 222 S CA 1.353 59.579 58.200 0.044 0.000 1.025 222 S CB -0.782 62.322 63.200 -0.160 0.000 0.996 222 S HN 0.492 nan 8.310 nan 0.000 0.422 223 H N 1.073 120.024 119.070 -0.198 0.000 3.092 223 H HA 0.445 5.002 4.556 0.002 0.000 0.263 223 H C 0.221 175.415 175.328 -0.223 0.000 1.611 223 H CA -0.565 55.375 56.048 -0.180 0.000 1.457 223 H CB -0.601 29.048 29.762 -0.188 0.000 1.731 223 H HN 0.138 nan 8.280 nan 0.000 0.532 224 L N 1.176 122.336 121.223 -0.105 0.000 2.554 224 L HA -0.005 4.336 4.340 0.002 0.000 0.225 224 L C 1.690 178.468 176.870 -0.153 0.000 1.104 224 L CA 0.368 55.046 54.840 -0.270 0.000 0.866 224 L CB 0.196 42.136 42.059 -0.198 0.000 1.047 224 L HN 0.549 nan 8.230 nan 0.000 0.468 225 S N -1.461 114.208 115.700 -0.051 0.000 2.496 225 S HA 0.025 4.496 4.470 0.002 0.000 0.224 225 S C 0.821 175.438 174.600 0.027 0.000 0.996 225 S CA 0.267 58.463 58.200 -0.008 0.000 0.927 225 S CB -0.177 63.026 63.200 0.004 0.000 0.774 225 S HN 0.431 nan 8.310 nan 0.000 0.524 226 N N 0.963 119.690 118.700 0.045 0.000 2.824 226 N HA 0.326 5.068 4.740 0.002 0.000 0.224 226 N C -3.313 172.292 175.510 0.159 0.000 1.418 226 N CA -1.195 51.947 53.050 0.153 0.000 0.743 226 N CB 1.016 39.568 38.487 0.108 0.000 1.395 226 N HN -0.115 nan 8.380 nan 0.000 0.548 227 P HA 0.096 nan 4.420 nan 0.000 0.277 227 P C -1.028 176.062 177.300 -0.349 0.000 1.617 227 P CA 0.450 63.433 63.100 -0.194 0.000 0.829 227 P CB -0.756 30.716 31.700 -0.380 0.000 1.774 228 Y N 1.315 121.536 120.300 -0.130 0.000 2.919 228 Y HA 0.279 4.830 4.550 0.002 0.000 0.341 228 Y C -1.703 174.051 175.900 -0.242 0.000 1.045 228 Y CA -3.267 54.721 58.100 -0.187 0.000 1.218 228 Y CB 0.315 38.720 38.460 -0.091 0.000 1.137 228 Y HN 0.048 nan 8.280 nan 0.000 0.577 229 P HA -0.029 nan 4.420 nan 0.000 0.258 229 P C 0.288 177.475 177.300 -0.188 0.000 1.187 229 P CA 0.277 63.141 63.100 -0.395 0.000 0.767 229 P CB 0.786 31.898 31.700 -0.980 0.000 0.770 230 S N 2.446 118.109 115.700 -0.062 0.000 2.550 230 S HA -0.102 4.370 4.470 0.002 0.000 0.285 230 S C 1.297 175.864 174.600 -0.056 0.000 1.326 230 S CA 0.037 58.219 58.200 -0.031 0.000 1.037 230 S CB 0.435 63.638 63.200 0.005 0.000 0.838 230 S HN 0.332 nan 8.310 nan 0.000 0.519 231 E N 1.372 121.551 120.200 -0.035 0.000 2.219 231 E HA -0.171 4.181 4.350 0.002 0.000 0.198 231 E C 1.951 178.532 176.600 -0.032 0.000 0.998 231 E CA 1.949 58.329 56.400 -0.033 0.000 0.818 231 E CB -0.260 29.430 29.700 -0.016 0.000 0.741 231 E HN 0.992 nan 8.360 nan 0.000 0.477 232 E N -0.604 119.582 120.200 -0.023 0.000 2.216 232 E HA 0.100 4.452 4.350 0.002 0.000 0.192 232 E C 1.704 178.292 176.600 -0.018 0.000 0.973 232 E CA 0.828 57.220 56.400 -0.015 0.000 0.851 232 E CB -0.240 29.459 29.700 -0.002 0.000 0.804 232 E HN 0.101 nan 8.360 nan 0.000 0.477 233 A N 0.431 123.238 122.820 -0.022 0.000 2.248 233 A HA 0.010 4.331 4.320 0.002 0.000 0.210 233 A C 1.921 179.447 177.584 -0.097 0.000 1.174 233 A CA 1.094 53.121 52.037 -0.016 0.000 0.750 233 A CB -0.377 18.642 19.000 0.031 0.000 0.780 233 A HN 0.131 nan 8.150 nan 0.000 0.478 234 K N 0.044 120.384 120.400 -0.101 0.000 2.166 234 K HA 0.003 4.324 4.320 0.002 0.000 0.201 234 K C 1.681 178.242 176.600 -0.064 0.000 1.052 234 K CA 1.343 57.562 56.287 -0.112 0.000 0.969 234 K CB 0.010 32.458 32.500 -0.087 0.000 0.761 234 K HN 0.573 nan 8.250 nan 0.000 0.459 235 E N -0.163 120.013 120.200 -0.040 0.000 2.208 235 E HA -0.124 4.228 4.350 0.002 0.000 0.193 235 E C 2.123 178.708 176.600 -0.024 0.000 0.988 235 E CA 1.200 57.584 56.400 -0.025 0.000 0.828 235 E CB -0.056 29.635 29.700 -0.014 0.000 0.763 235 E HN 0.448 nan 8.360 nan 0.000 0.478 236 E N 1.518 121.707 120.200 -0.019 0.000 2.023 236 E HA -0.173 4.178 4.350 0.002 0.000 0.196 236 E C 1.954 178.546 176.600 -0.014 0.000 1.003 236 E CA 1.518 57.916 56.400 -0.003 0.000 0.809 236 E CB -1.044 28.671 29.700 0.025 0.000 0.755 236 E HN 0.219 nan 8.360 nan 0.000 0.449 237 L N -0.042 121.160 121.223 -0.035 0.000 2.156 237 L HA 0.083 4.424 4.340 0.002 0.000 0.208 237 L C 3.041 179.859 176.870 -0.088 0.000 1.095 237 L CA 1.091 55.895 54.840 -0.061 0.000 0.770 237 L CB -0.170 41.830 42.059 -0.099 0.000 0.914 237 L HN 0.421 nan 8.230 nan 0.000 0.439 238 A N 0.354 123.131 122.820 -0.072 0.000 1.972 238 A HA -0.188 4.133 4.320 0.002 0.000 0.219 238 A C 2.680 180.232 177.584 -0.054 0.000 1.169 238 A CA 2.000 53.998 52.037 -0.064 0.000 0.635 238 A CB -0.647 18.332 19.000 -0.035 0.000 0.810 238 A HN 0.380 nan 8.150 nan 0.000 0.446 239 R N -0.965 119.511 120.500 -0.040 0.000 2.055 239 R HA 0.079 4.420 4.340 0.002 0.000 0.226 239 R C 2.588 178.865 176.300 -0.038 0.000 1.135 239 R CA 2.489 58.571 56.100 -0.030 0.000 0.959 239 R CB -1.603 28.687 30.300 -0.017 0.000 0.854 239 R HN 0.718 nan 8.270 nan 0.000 0.431 240 K N 0.297 120.674 120.400 -0.039 0.000 2.000 240 K HA -0.181 4.140 4.320 0.002 0.000 0.218 240 K C 2.469 179.027 176.600 -0.070 0.000 1.053 240 K CA 1.917 58.178 56.287 -0.042 0.000 0.946 240 K CB -1.826 30.655 32.500 -0.033 0.000 0.723 240 K HN 0.649 nan 8.250 nan 0.000 0.446 241 C N -1.437 117.796 119.300 -0.112 0.000 2.432 241 C HA 0.344 4.805 4.460 0.002 0.000 0.280 241 C C 2.303 177.212 174.990 -0.135 0.000 1.353 241 C CA 0.427 59.344 59.018 -0.168 0.000 1.766 241 C CB -0.781 26.785 27.740 -0.291 0.000 1.924 241 C HN 1.067 nan 8.230 nan 0.000 0.509 242 G N 0.768 109.513 108.800 -0.091 0.000 2.217 242 G HA2 -0.259 3.702 3.960 0.002 0.000 0.246 242 G HA3 -0.259 3.702 3.960 0.002 0.000 0.246 242 G C 0.330 175.205 174.900 -0.041 0.000 0.990 242 G CA 0.392 45.460 45.100 -0.053 0.000 0.627 242 G HN 0.686 nan 8.290 nan 0.000 0.522 243 I N -0.588 119.935 120.570 -0.079 0.000 3.337 243 I HA 0.691 4.863 4.170 0.002 0.000 0.246 243 I C 0.574 176.691 176.117 0.001 0.000 1.235 243 I CA -0.015 61.270 61.300 -0.025 0.000 0.805 243 I CB 0.250 38.194 38.000 -0.094 0.000 1.684 243 I HN 0.036 nan 8.210 nan 0.000 0.868 244 T N 0.859 115.438 114.554 0.042 0.000 2.929 244 T HA 0.213 4.564 4.350 0.002 0.000 0.284 244 T C 0.979 175.699 174.700 0.034 0.000 1.014 244 T CA -0.132 61.991 62.100 0.038 0.000 1.051 244 T CB 2.014 70.916 68.868 0.057 0.000 1.028 244 T HN 0.623 nan 8.240 nan 0.000 0.485 245 V N 1.320 121.246 119.914 0.020 0.000 2.392 245 V HA -0.152 3.969 4.120 0.002 0.000 0.249 245 V C 2.225 178.346 176.094 0.045 0.000 1.059 245 V CA 2.415 64.724 62.300 0.015 0.000 1.051 245 V CB -0.838 30.986 31.823 0.002 0.000 0.658 245 V HN 0.842 nan 8.190 nan 0.000 0.455 246 S N -0.134 115.598 115.700 0.054 0.000 2.353 246 S HA -0.258 4.213 4.470 0.002 0.000 0.222 246 S C 1.975 176.643 174.600 0.114 0.000 1.035 246 S CA 2.192 60.434 58.200 0.071 0.000 1.025 246 S CB -0.411 62.825 63.200 0.060 0.000 0.902 246 S HN 0.825 nan 8.310 nan 0.000 0.440 247 Q N 0.206 120.090 119.800 0.141 0.000 2.226 247 Q HA -0.081 4.260 4.340 0.002 0.000 0.204 247 Q C 2.208 178.379 176.000 0.285 0.000 0.975 247 Q CA 1.258 57.205 55.803 0.240 0.000 0.866 247 Q CB -0.293 28.635 28.738 0.316 0.000 0.915 247 Q HN 0.463 nan 8.270 nan 0.000 0.440 248 V N 0.169 120.193 119.914 0.184 0.000 2.379 248 V HA -0.194 3.927 4.120 0.002 0.000 0.245 248 V C 2.193 178.491 176.094 0.340 0.000 1.044 248 V CA 1.710 64.138 62.300 0.214 0.000 1.036 248 V CB -0.525 31.348 31.823 0.083 0.000 0.664 248 V HN 0.233 nan 8.190 nan 0.000 0.453 249 S N 0.891 116.715 115.700 0.207 0.000 2.356 249 S HA -0.188 4.283 4.470 0.002 0.000 0.223 249 S C 1.938 176.657 174.600 0.199 0.000 1.032 249 S CA 1.667 59.972 58.200 0.175 0.000 1.005 249 S CB -0.484 62.773 63.200 0.095 0.000 0.867 249 S HN 0.613 nan 8.310 nan 0.000 0.449 250 N N 0.406 119.217 118.700 0.184 0.000 2.069 250 N HA -0.124 4.618 4.740 0.002 0.000 0.191 250 N C 1.220 176.819 175.510 0.148 0.000 1.031 250 N CA 1.105 54.238 53.050 0.137 0.000 0.852 250 N CB -0.571 37.994 38.487 0.129 0.000 1.018 250 N HN 0.555 nan 8.380 nan 0.000 0.423 251 W N 0.766 122.115 121.300 0.083 0.000 2.333 251 W HA -0.122 4.539 4.660 0.002 0.000 0.316 251 W C 1.846 178.299 176.519 -0.110 0.000 1.215 251 W CA 1.339 58.689 57.345 0.007 0.000 1.278 251 W CB -0.598 28.872 29.460 0.016 0.000 1.154 251 W HN -0.033 nan 8.180 nan 0.000 0.486 252 F N 0.143 120.246 119.950 0.255 0.000 2.259 252 F HA 0.013 4.540 4.527 0.001 0.000 0.298 252 F C 2.527 178.251 175.800 -0.127 0.000 1.088 252 F CA 1.681 59.727 58.000 0.077 0.000 1.358 252 F CB -1.073 37.990 39.000 0.106 0.000 1.040 252 F HN -0.043 nan 8.300 nan 0.000 0.505 253 G N -0.285 108.567 108.800 0.086 0.000 2.404 253 G HA2 -0.274 3.687 3.960 0.002 0.000 0.215 253 G HA3 -0.274 3.687 3.960 0.002 0.000 0.215 253 G C 1.457 176.298 174.900 -0.097 0.000 1.174 253 G CA 1.106 46.209 45.100 0.006 0.000 0.780 253 G HN 0.336 nan 8.290 nan 0.000 0.537 254 N N 0.244 118.838 118.700 -0.176 0.000 2.084 254 N HA -0.104 4.638 4.740 0.002 0.000 0.190 254 N C 2.088 177.355 175.510 -0.405 0.000 1.030 254 N CA 1.398 54.291 53.050 -0.262 0.000 0.849 254 N CB -0.116 38.196 38.487 -0.292 0.000 1.012 254 N HN 0.249 nan 8.380 nan 0.000 0.423 255 K N 1.820 121.791 120.400 -0.716 0.000 2.032 255 K HA -0.090 4.231 4.320 0.002 0.000 0.209 255 K C 1.927 178.184 176.600 -0.573 0.000 1.048 255 K CA 1.309 57.025 56.287 -0.952 0.000 0.927 255 K CB -0.169 31.242 32.500 -1.816 0.000 0.712 255 K HN 0.011 nan 8.250 nan 0.000 0.441 256 R N -0.147 120.145 120.500 -0.348 0.000 2.094 256 R HA -0.105 4.236 4.340 0.002 0.000 0.239 256 R C 2.084 178.395 176.300 0.018 0.000 1.137 256 R CA 1.932 57.991 56.100 -0.068 0.000 0.943 256 R CB -0.300 29.990 30.300 -0.017 0.000 0.850 256 R HN 0.262 nan 8.270 nan 0.000 0.433 257 I N 0.089 120.641 120.570 -0.030 0.000 2.333 257 I HA -0.159 4.013 4.170 0.002 0.000 0.246 257 I C 2.049 178.161 176.117 -0.008 0.000 1.106 257 I CA 1.304 62.606 61.300 0.004 0.000 1.411 257 I CB -1.016 36.974 38.000 -0.017 0.000 1.082 257 I HN 0.155 nan 8.210 nan 0.000 0.420 258 R N -0.499 119.956 120.500 -0.074 0.000 2.235 258 R HA -0.150 4.191 4.340 0.002 0.000 0.213 258 R C 2.202 178.462 176.300 -0.066 0.000 1.059 258 R CA 0.633 56.679 56.100 -0.090 0.000 0.997 258 R CB -0.300 29.909 30.300 -0.152 0.000 0.884 258 R HN 0.357 nan 8.270 nan 0.000 0.462 259 Y N 1.802 122.004 120.300 -0.163 0.000 2.220 259 Y HA -0.121 4.430 4.550 0.002 0.000 0.291 259 Y C 1.400 177.292 175.900 -0.012 0.000 1.129 259 Y CA 1.397 59.432 58.100 -0.108 0.000 1.161 259 Y CB 0.153 38.538 38.460 -0.126 0.000 0.997 259 Y HN -0.214 nan 8.280 nan 0.000 0.522 260 K N 0.373 120.907 120.400 0.223 0.000 2.288 260 K HA -0.033 4.288 4.320 0.002 0.000 0.201 260 K C 0.954 177.552 176.600 -0.005 0.000 1.048 260 K CA 1.010 57.379 56.287 0.136 0.000 0.956 260 K CB -0.039 32.567 32.500 0.177 0.000 0.746 260 K HN 0.126 nan 8.250 nan 0.000 0.461 261 K N 1.248 121.632 120.400 -0.026 0.000 3.041 261 K HA 0.138 4.459 4.320 0.002 0.000 0.243 261 K C -0.220 176.332 176.600 -0.080 0.000 1.167 261 K CA 0.104 56.365 56.287 -0.043 0.000 1.235 261 K CB -0.495 31.985 32.500 -0.035 0.000 1.205 261 K HN 0.372 nan 8.250 nan 0.000 0.448 262 N N 0.000 118.625 118.700 -0.125 0.000 1.763 262 N HA 0.000 4.741 4.740 0.002 0.000 0.220 262 N CA 0.000 52.965 53.050 -0.141 0.000 0.885 262 N CB 0.000 38.416 38.487 -0.119 0.000 1.341 262 N HN 0.000 nan 8.380 nan 0.000 0.667