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 1wbr_1_A DATA FIRST_RESID 403 DATA SEQUENCE QAERMSQIKR LLSEKKT 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 403 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 403 Q C 0.000 176.000 176.000 -0.000 0.000 1.003 403 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 403 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 404 A N 3.028 125.848 122.820 -0.000 0.000 2.406 404 A HA -0.025 4.295 4.320 -0.000 0.000 0.243 404 A C -0.186 177.398 177.584 -0.000 0.000 1.082 404 A CA -0.268 51.770 52.037 -0.000 0.000 0.786 404 A CB 0.521 19.521 19.000 -0.000 0.000 1.029 404 A HN 0.085 8.235 8.150 -0.000 0.000 0.495 405 E N -0.492 119.708 120.200 -0.000 0.000 2.296 405 E HA -0.014 4.336 4.350 -0.000 0.000 0.196 405 E C -1.052 175.548 176.600 -0.000 0.000 1.143 405 E CA 0.422 56.822 56.400 -0.000 0.000 1.145 405 E CB 0.102 29.802 29.700 -0.000 0.000 1.215 405 E HN 0.205 8.565 8.360 -0.000 0.000 0.447 406 R N -0.567 119.933 120.500 -0.000 0.000 2.013 406 R HA 0.166 4.506 4.340 -0.000 0.000 0.198 406 R C 1.907 178.207 176.300 -0.000 0.000 1.407 406 R CA 1.738 57.838 56.100 -0.000 0.000 1.140 406 R CB 0.444 30.744 30.300 -0.000 0.000 1.011 406 R HN -0.173 7.978 8.270 -0.000 0.119 0.472 407 M N -2.234 117.366 119.600 -0.000 0.000 2.279 407 M HA -0.133 4.347 4.480 -0.000 0.000 0.264 407 M C 1.957 178.257 176.300 -0.000 0.000 1.062 407 M CA 3.571 58.871 55.300 -0.000 0.000 1.099 407 M CB -0.706 31.894 32.600 -0.000 0.000 1.394 407 M HN -0.233 8.057 8.290 -0.000 0.000 0.426 408 S N -0.459 115.241 115.700 -0.000 0.000 2.414 408 S HA -0.252 4.218 4.470 -0.000 0.000 0.227 408 S C 2.259 176.859 174.600 -0.000 0.000 1.022 408 S CA 3.214 61.414 58.200 -0.000 0.000 0.958 408 S CB -0.540 62.660 63.200 -0.000 0.000 0.797 408 S HN 0.151 8.428 8.310 -0.000 0.033 0.493 409 Q N 3.114 122.914 119.800 -0.000 0.000 2.112 409 Q HA -0.262 4.078 4.340 -0.000 0.000 0.206 409 Q C 2.511 178.511 176.000 -0.000 0.000 0.987 409 Q CA 3.121 58.924 55.803 -0.000 0.000 0.858 409 Q CB -0.362 28.376 28.738 -0.000 0.000 0.905 409 Q HN 0.054 8.223 8.270 -0.000 0.101 0.420 410 I N -3.727 116.843 120.570 -0.000 0.000 2.454 410 I HA -0.319 3.851 4.170 -0.000 0.000 0.254 410 I C 1.202 177.319 176.117 -0.000 0.000 1.156 410 I CA 2.814 64.114 61.300 -0.000 0.000 1.433 410 I CB -0.387 37.613 38.000 -0.000 0.000 1.082 410 I HN -0.559 7.640 8.210 -0.000 0.011 0.432 411 K N -3.259 117.141 120.400 -0.000 0.000 2.374 411 K HA 0.071 4.391 4.320 -0.000 0.000 0.196 411 K C 0.426 177.026 176.600 -0.000 0.000 1.023 411 K CA -0.106 56.181 56.287 -0.000 0.000 1.103 411 K CB -0.165 32.336 32.500 -0.000 0.000 0.848 411 K HN -0.386 7.708 8.250 -0.000 0.156 0.528 412 R N -0.377 120.123 120.500 -0.000 0.000 2.449 412 R HA 0.024 4.364 4.340 -0.000 0.000 0.262 412 R C 0.538 176.838 176.300 -0.000 0.000 1.006 412 R CA -0.205 55.895 56.100 -0.000 0.000 1.104 412 R CB -1.353 28.947 30.300 -0.000 0.000 1.206 412 R HN -0.552 7.550 8.270 -0.000 0.169 0.538 413 L N -1.273 119.950 121.223 -0.000 0.000 2.265 413 L HA -0.173 4.167 4.340 -0.000 0.000 0.215 413 L C 0.672 177.542 176.870 -0.000 0.000 1.117 413 L CA 1.695 56.535 54.840 -0.000 0.000 0.782 413 L CB -0.754 41.305 42.059 -0.000 0.000 0.914 413 L HN -0.137 7.998 8.230 -0.000 0.095 0.441 414 L N -4.805 116.418 121.223 -0.000 0.000 2.395 414 L HA 0.011 4.351 4.340 -0.000 0.000 0.218 414 L C 0.857 177.727 176.870 -0.000 0.000 1.130 414 L CA 0.090 54.930 54.840 -0.000 0.000 0.826 414 L CB -0.804 41.255 42.059 -0.000 0.000 0.941 414 L HN -0.265 7.922 8.230 -0.000 0.042 0.451 415 S N -1.063 114.637 115.700 -0.000 0.000 2.573 415 S HA -0.136 4.334 4.470 -0.000 0.000 0.277 415 S C 0.852 175.452 174.600 -0.000 0.000 1.346 415 S CA 0.545 58.745 58.200 -0.000 0.000 1.034 415 S CB 1.455 64.655 63.200 -0.000 0.000 0.879 415 S HN -0.416 7.725 8.310 -0.000 0.170 0.528 416 E N 5.158 125.358 120.200 -0.000 0.000 2.037 416 E HA -0.264 4.086 4.350 -0.000 0.000 0.214 416 E C 0.551 177.151 176.600 -0.000 0.000 1.041 416 E CA 1.904 58.304 56.400 -0.000 0.000 0.872 416 E CB 0.090 29.790 29.700 -0.000 0.000 0.785 416 E HN 0.269 8.629 8.360 -0.000 0.000 0.476 417 K N 0.237 120.637 120.400 -0.000 0.000 2.723 417 K HA 0.077 4.397 4.320 -0.000 0.000 0.229 417 K C -1.271 175.329 176.600 -0.000 0.000 1.022 417 K CA -0.424 55.863 56.287 -0.000 0.000 1.045 417 K CB -0.489 32.011 32.500 -0.000 0.000 1.227 417 K HN -0.167 8.083 8.250 -0.000 0.000 0.516 418 K N 4.488 124.888 120.400 -0.000 0.000 2.675 418 K HA 0.174 4.494 4.320 -0.000 0.000 0.224 418 K C -0.584 176.016 176.600 -0.000 0.000 1.003 418 K CA -0.181 56.106 56.287 -0.000 0.000 1.034 418 K CB 0.205 32.705 32.500 -0.000 0.000 1.218 418 K HN 0.222 8.472 8.250 -0.000 0.000 0.507 419 T N 0.000 114.554 114.554 -0.000 0.000 0.000 419 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 419 T CA 0.000 62.100 62.100 -0.000 0.000 0.000 419 T CB 0.000 68.868 68.868 -0.000 0.000 0.000 419 T HN 0.000 8.240 8.240 -0.000 0.000 0.000