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 2doh_1_C DATA FIRST_RESID 304 DATA SEQUENCE LTADAELQRL KNERHEEAEL ERLXS 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 304 L HA 0.000 nan 4.340 nan 0.000 0.249 304 L C 0.000 176.867 176.870 -0.006 0.000 1.165 304 L CA 0.000 54.837 54.840 -0.006 0.000 0.813 304 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 305 T N -3.153 111.397 114.554 -0.006 0.000 2.766 305 T HA 0.475 4.825 4.350 0.000 0.000 0.295 305 T C 1.462 176.157 174.700 -0.007 0.000 1.024 305 T CA 0.189 62.285 62.100 -0.006 0.000 1.018 305 T CB 1.864 70.728 68.868 -0.006 0.000 1.002 305 T HN 0.236 nan 8.240 nan 0.000 0.532 306 A N 0.406 123.222 122.820 -0.007 0.000 1.902 306 A HA -0.087 4.233 4.320 0.000 0.000 0.217 306 A C 2.115 179.693 177.584 -0.010 0.000 1.181 306 A CA 1.577 53.609 52.037 -0.008 0.000 0.623 306 A CB -0.938 18.058 19.000 -0.006 0.000 0.818 306 A HN 0.953 nan 8.150 nan 0.000 0.443 307 D N -0.322 120.072 120.400 -0.010 0.000 2.224 307 D HA 0.030 4.670 4.640 0.000 0.000 0.205 307 D C 2.182 178.473 176.300 -0.015 0.000 0.965 307 D CA 1.093 55.085 54.000 -0.012 0.000 0.852 307 D CB -0.033 40.761 40.800 -0.010 0.000 0.947 307 D HN 0.444 nan 8.370 nan 0.000 0.494 308 A N 1.122 123.934 122.820 -0.013 0.000 1.898 308 A HA -0.164 4.156 4.320 0.000 0.000 0.216 308 A C 2.093 179.666 177.584 -0.018 0.000 1.181 308 A CA 1.024 53.052 52.037 -0.015 0.000 0.620 308 A CB -0.288 18.705 19.000 -0.012 0.000 0.819 308 A HN 0.098 nan 8.150 nan 0.000 0.442 309 E N -0.190 120.001 120.200 -0.015 0.000 2.047 309 E HA -0.140 4.210 4.350 0.000 0.000 0.191 309 E C 1.963 178.551 176.600 -0.021 0.000 0.987 309 E CA 1.071 57.462 56.400 -0.016 0.000 0.799 309 E CB -0.215 29.478 29.700 -0.012 0.000 0.752 309 E HN 0.635 nan 8.360 nan 0.000 0.449 310 L N 0.692 121.902 121.223 -0.021 0.000 2.127 310 L HA -0.241 4.099 4.340 0.000 0.000 0.211 310 L C 2.678 179.524 176.870 -0.041 0.000 1.089 310 L CA 1.180 56.004 54.840 -0.026 0.000 0.757 310 L CB -0.262 41.784 42.059 -0.022 0.000 0.899 310 L HN 0.153 nan 8.230 nan 0.000 0.434 311 Q N 0.189 119.964 119.800 -0.040 0.000 2.137 311 Q HA -0.122 4.218 4.340 0.000 0.000 0.198 311 Q C 2.252 178.214 176.000 -0.063 0.000 0.960 311 Q CA 1.274 57.044 55.803 -0.055 0.000 0.847 311 Q CB 0.049 28.762 28.738 -0.041 0.000 0.915 311 Q HN 0.283 nan 8.270 nan 0.000 0.448 312 R N -0.216 120.258 120.500 -0.044 0.000 2.075 312 R HA -0.054 4.286 4.340 0.000 0.000 0.232 312 R C 2.365 178.639 176.300 -0.045 0.000 1.126 312 R CA 1.434 57.510 56.100 -0.039 0.000 0.963 312 R CB -0.429 29.856 30.300 -0.025 0.000 0.858 312 R HN 0.303 nan 8.270 nan 0.000 0.435 313 L N 0.934 122.132 121.223 -0.041 0.000 2.042 313 L HA -0.231 4.109 4.340 0.000 0.000 0.210 313 L C 2.693 179.527 176.870 -0.061 0.000 1.076 313 L CA 1.552 56.369 54.840 -0.037 0.000 0.749 313 L CB -0.415 41.628 42.059 -0.027 0.000 0.893 313 L HN 0.187 nan 8.230 nan 0.000 0.432 314 K N 0.050 120.387 120.400 -0.105 0.000 2.025 314 K HA -0.172 4.148 4.320 0.000 0.000 0.207 314 K C 1.974 178.395 176.600 -0.298 0.000 1.049 314 K CA 1.440 57.603 56.287 -0.208 0.000 0.933 314 K CB -0.004 32.338 32.500 -0.263 0.000 0.714 314 K HN 0.210 nan 8.250 nan 0.000 0.438 315 N N 1.340 119.913 118.700 -0.212 0.000 2.094 315 N HA -0.224 4.516 4.740 0.000 0.000 0.191 315 N C 1.621 177.105 175.510 -0.044 0.000 1.023 315 N CA 1.480 54.448 53.050 -0.137 0.000 0.857 315 N CB -0.184 38.258 38.487 -0.074 0.000 1.013 315 N HN 0.439 nan 8.380 nan 0.000 0.426 316 E N 0.724 120.905 120.200 -0.032 0.000 2.106 316 E HA -0.065 4.285 4.350 0.000 0.000 0.192 316 E C 1.884 178.504 176.600 0.033 0.000 0.984 316 E CA 0.562 56.964 56.400 0.003 0.000 0.806 316 E CB 0.179 29.878 29.700 -0.003 0.000 0.750 316 E HN 0.286 nan 8.360 nan 0.000 0.458 317 R N -0.592 119.930 120.500 0.037 0.000 2.081 317 R HA -0.133 4.207 4.340 0.000 0.000 0.235 317 R C 2.365 178.776 176.300 0.184 0.000 1.131 317 R CA 1.544 57.701 56.100 0.094 0.000 0.960 317 R CB -0.370 29.993 30.300 0.105 0.000 0.856 317 R HN 0.295 nan 8.270 nan 0.000 0.436 318 H N 0.338 119.408 119.070 -0.000 0.000 2.326 318 H HA -0.088 4.468 4.556 -0.000 0.000 0.301 318 H C 1.904 177.232 175.328 -0.000 0.000 1.081 318 H CA 1.347 57.395 56.048 -0.000 0.000 1.334 318 H CB -0.338 29.424 29.762 -0.000 0.000 1.385 318 H HN 0.299 nan 8.280 nan 0.000 0.504 319 E N 0.831 121.112 120.200 0.136 0.000 2.085 319 E HA -0.212 4.138 4.350 0.000 0.000 0.194 319 E C 1.678 178.306 176.600 0.047 0.000 0.994 319 E CA 1.344 57.786 56.400 0.070 0.000 0.801 319 E CB 0.108 29.836 29.700 0.046 0.000 0.743 319 E HN 0.600 nan 8.360 nan 0.000 0.453 320 E N -0.137 120.091 120.200 0.048 0.000 2.107 320 E HA -0.117 4.233 4.350 0.000 0.000 0.191 320 E C 2.004 178.617 176.600 0.023 0.000 0.982 320 E CA 0.741 57.159 56.400 0.030 0.000 0.809 320 E CB -0.073 29.644 29.700 0.029 0.000 0.756 320 E HN 0.325 nan 8.360 nan 0.000 0.459 321 A N 1.408 124.243 122.820 0.026 0.000 1.933 321 A HA -0.236 4.084 4.320 0.000 0.000 0.218 321 A C 2.094 179.675 177.584 -0.004 0.000 1.175 321 A CA 1.614 53.654 52.037 0.004 0.000 0.628 321 A CB -0.332 18.659 19.000 -0.015 0.000 0.814 321 A HN 0.096 nan 8.150 nan 0.000 0.444 322 E N 0.337 120.538 120.200 0.001 0.000 2.072 322 E HA -0.108 4.242 4.350 0.000 0.000 0.191 322 E C 1.839 178.441 176.600 0.002 0.000 0.985 322 E CA 1.235 57.634 56.400 -0.002 0.000 0.801 322 E CB -0.478 29.226 29.700 0.007 0.000 0.750 322 E HN 0.593 nan 8.360 nan 0.000 0.452 323 L N 0.283 121.511 121.223 0.008 0.000 2.083 323 L HA -0.140 4.200 4.340 0.000 0.000 0.209 323 L C 2.259 179.131 176.870 0.004 0.000 1.083 323 L CA 1.558 56.402 54.840 0.006 0.000 0.752 323 L CB -0.331 41.734 42.059 0.009 0.000 0.899 323 L HN 0.140 nan 8.230 nan 0.000 0.433 324 E N -0.616 119.586 120.200 0.003 0.000 2.347 324 E HA -0.187 4.163 4.350 0.000 0.000 0.196 324 E C 2.086 178.685 176.600 -0.002 0.000 1.008 324 E CA 0.409 56.809 56.400 0.001 0.000 0.852 324 E CB 0.071 29.772 29.700 0.002 0.000 0.783 324 E HN 0.343 nan 8.360 nan 0.000 0.505 325 R N 0.429 120.927 120.500 -0.004 0.000 2.052 325 R HA 0.002 4.342 4.340 0.000 0.000 0.224 325 R C 0.906 177.204 176.300 -0.004 0.000 1.149 325 R CA 0.132 56.228 56.100 -0.006 0.000 0.962 325 R CB -0.252 30.042 30.300 -0.011 0.000 0.856 325 R HN -0.020 nan 8.270 nan 0.000 0.433 328 S N 0.000 115.699 115.700 -0.001 0.000 0.000 328 S HA 0.000 4.470 4.470 0.000 0.000 0.000 328 S CA 0.000 58.199 58.200 -0.002 0.000 0.000 328 S CB 0.000 63.199 63.200 -0.002 0.000 0.000 328 S HN 0.000 nan 8.310 nan 0.000 0.000