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 2g54_1_C DATA FIRST_RESID 1 DATA SEQUENCE FVNQHXXXXX XXEALYLVCG 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 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.802 175.800 0.003 0.000 0.967 1 F CA 0.000 58.001 58.000 0.002 0.000 1.383 1 F CB 0.000 39.002 39.000 0.002 0.000 1.145 2 V N 1.607 121.639 119.914 0.197 0.000 2.546 2 V HA 0.225 4.345 4.120 0.000 0.000 0.284 2 V C -0.126 176.043 176.094 0.125 0.000 1.050 2 V CA -0.438 61.907 62.300 0.075 0.000 0.981 2 V CB 1.152 33.027 31.823 0.087 0.000 0.990 2 V HN 0.732 nan 8.190 nan 0.000 0.474 3 N N 4.042 122.744 118.700 0.004 0.000 2.466 3 N HA 0.125 4.865 4.740 0.000 0.000 0.263 3 N C 0.761 176.316 175.510 0.075 0.000 1.178 3 N CA 0.027 53.101 53.050 0.040 0.000 0.983 3 N CB 0.244 38.715 38.487 -0.028 0.000 1.331 3 N HN 0.851 nan 8.380 nan 0.000 0.500 4 Q N -0.068 119.806 119.800 0.122 0.000 2.063 4 Q HA 0.137 4.477 4.340 0.000 0.000 0.234 4 Q C -0.020 176.038 176.000 0.097 0.000 0.748 4 Q CA -0.135 55.719 55.803 0.085 0.000 0.915 4 Q CB 0.415 29.198 28.738 0.077 0.000 1.188 4 Q HN 0.485 nan 8.270 nan 0.000 0.456 14 A N 3.733 126.574 122.820 0.035 0.000 2.527 14 A HA 0.874 5.194 4.320 0.000 0.000 0.293 14 A C -1.575 176.013 177.584 0.007 0.000 1.117 14 A CA -0.735 51.294 52.037 -0.014 0.000 0.723 14 A CB 1.119 20.073 19.000 -0.076 0.000 1.313 14 A HN 0.425 nan 8.150 nan 0.000 0.411 15 L N 0.462 121.644 121.223 -0.069 0.000 2.329 15 L HA 0.552 4.892 4.340 0.000 0.000 0.279 15 L C -1.335 175.464 176.870 -0.119 0.000 1.014 15 L CA -0.449 54.381 54.840 -0.016 0.000 0.814 15 L CB 1.364 43.421 42.059 -0.004 0.000 1.257 15 L HN 0.712 nan 8.230 nan 0.000 0.424 16 Y N 1.678 121.979 120.300 0.003 0.000 2.377 16 Y HA 0.201 4.751 4.550 0.000 0.000 0.339 16 Y C 0.715 176.616 175.900 0.002 0.000 1.011 16 Y CA -0.562 57.540 58.100 0.002 0.000 1.093 16 Y CB 2.117 40.579 38.460 0.003 0.000 1.201 16 Y HN 0.476 nan 8.280 nan 0.000 0.455 17 L N 2.807 124.144 121.223 0.190 0.000 2.127 17 L HA -0.010 4.330 4.340 0.000 0.000 0.211 17 L C -0.133 176.798 176.870 0.102 0.000 1.089 17 L CA 1.605 56.512 54.840 0.112 0.000 0.757 17 L CB 0.127 42.238 42.059 0.087 0.000 0.899 17 L HN 0.442 nan 8.230 nan 0.000 0.434 18 V N -1.578 118.415 119.914 0.131 0.000 3.000 18 V HA 0.192 4.312 4.120 0.000 0.000 0.300 18 V C -0.889 175.204 176.094 -0.002 0.000 1.251 18 V CA -1.252 61.083 62.300 0.058 0.000 0.972 18 V CB 1.652 33.504 31.823 0.048 0.000 1.065 18 V HN 0.046 nan 8.190 nan 0.000 0.431 19 C N 4.460 123.742 119.300 -0.029 0.000 2.637 19 C HA 0.575 5.035 4.460 0.000 0.000 0.418 19 C C 1.398 176.326 174.990 -0.103 0.000 1.319 19 C CA 0.532 59.499 59.018 -0.085 0.000 1.949 19 C CB -0.129 27.580 27.740 -0.052 0.000 2.639 19 C HN 1.108 nan 8.230 nan 0.000 0.594 20 G N 0.000 108.701 108.800 -0.166 0.000 0.000 20 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 20 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 20 G CA 0.000 45.021 45.100 -0.132 0.000 0.000 20 G HN 0.000 nan 8.290 nan 0.000 0.000