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 1lb5_1_B DATA FIRST_RESID 601 DATA SEQUENCE QMPTEDEY 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 601 Q HA 0.000 nan 4.340 nan 0.000 0.214 601 Q C 0.000 176.000 176.000 0.001 0.000 1.003 601 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 601 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 602 M N 2.258 121.859 119.600 0.001 0.000 2.367 602 M HA 0.469 4.948 4.480 -0.001 0.000 0.339 602 M C -2.110 174.191 176.300 0.002 0.000 1.177 602 M CA -1.787 53.514 55.300 0.001 0.000 1.068 602 M CB 0.105 32.706 32.600 0.002 0.000 1.602 602 M HN 0.498 nan 8.290 nan 0.000 0.457 603 P HA 0.360 nan 4.420 nan 0.000 0.274 603 P C -0.822 176.480 177.300 0.004 0.000 1.246 603 P CA -0.122 62.979 63.100 0.002 0.000 0.795 603 P CB 0.490 32.190 31.700 0.001 0.000 1.006 604 T N -3.267 111.290 114.554 0.005 0.000 2.883 604 T HA 0.367 4.717 4.350 -0.001 0.000 0.296 604 T C -0.562 174.144 174.700 0.010 0.000 1.117 604 T CA -0.951 61.154 62.100 0.007 0.000 1.006 604 T CB 1.708 70.581 68.868 0.008 0.000 1.191 604 T HN 0.509 nan 8.240 nan 0.000 0.508 605 E N 0.550 120.757 120.200 0.011 0.000 2.338 605 E HA 0.246 4.595 4.350 -0.001 0.000 0.272 605 E C -1.039 175.573 176.600 0.020 0.000 1.029 605 E CA -0.413 55.996 56.400 0.015 0.000 0.872 605 E CB 0.512 30.220 29.700 0.013 0.000 1.015 605 E HN 0.646 nan 8.360 nan 0.000 0.417 606 D N 3.983 124.400 120.400 0.028 0.000 2.936 606 D HA 0.100 4.739 4.640 -0.001 0.000 0.238 606 D C -1.351 174.986 176.300 0.060 0.000 1.248 606 D CA -0.432 53.593 54.000 0.041 0.000 0.903 606 D CB 1.559 42.383 40.800 0.040 0.000 1.544 606 D HN 0.522 nan 8.370 nan 0.000 0.543 607 E N 3.349 123.587 120.200 0.063 0.000 2.227 607 E HA 0.292 4.641 4.350 -0.001 0.000 0.282 607 E C -1.535 175.137 176.600 0.121 0.000 1.015 607 E CA -0.511 55.932 56.400 0.073 0.000 0.823 607 E CB 1.167 30.887 29.700 0.033 0.000 1.081 607 E HN 0.395 nan 8.360 nan 0.000 0.396 608 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 608 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 608 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 608 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 608 Y HN 0.000 nan 8.280 nan 0.000 0.758