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 3ffc_1_C DATA FIRST_RESID 1 DATA SEQUENCE FLRGRAYGL 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 0.000 175.803 175.800 0.005 0.000 0.967 1 F CA 0.000 58.002 58.000 0.004 0.000 1.383 1 F CB 0.000 39.002 39.000 0.004 0.000 1.145 2 L N 5.223 126.277 121.223 -0.281 0.000 2.499 2 L HA 0.263 4.603 4.340 -0.001 0.000 0.281 2 L C 0.474 177.353 176.870 0.015 0.000 1.234 2 L CA 0.176 54.934 54.840 -0.138 0.000 0.839 2 L CB 0.492 42.421 42.059 -0.217 0.000 1.104 2 L HN 0.673 nan 8.230 nan 0.000 0.500 3 R N 0.962 121.486 120.500 0.039 0.000 2.540 3 R HA 0.488 4.828 4.340 -0.001 0.000 0.287 3 R C -0.366 175.963 176.300 0.049 0.000 0.980 3 R CA -0.518 55.628 56.100 0.076 0.000 0.966 3 R CB 1.441 31.779 30.300 0.063 0.000 1.106 3 R HN 0.707 nan 8.270 nan 0.000 0.480 4 G N 3.057 111.898 108.800 0.068 0.000 2.322 4 G HA2 0.292 4.252 3.960 -0.001 0.000 0.309 4 G HA3 0.292 4.252 3.960 -0.001 0.000 0.309 4 G C -0.657 174.276 174.900 0.056 0.000 1.121 4 G CA -0.688 44.444 45.100 0.052 0.000 0.886 4 G HN 0.530 nan 8.290 nan 0.000 0.447 5 R N 2.384 122.908 120.500 0.041 0.000 2.247 5 R HA 0.366 4.706 4.340 -0.001 0.000 0.329 5 R C 0.784 177.105 176.300 0.035 0.000 1.014 5 R CA -0.379 55.752 56.100 0.053 0.000 0.907 5 R CB 1.548 31.871 30.300 0.037 0.000 1.146 5 R HN 0.567 nan 8.270 nan 0.000 0.499 6 A N 3.110 125.970 122.820 0.067 0.000 2.147 6 A HA 0.087 4.406 4.320 -0.001 0.000 0.211 6 A C -0.161 177.250 177.584 -0.289 0.000 1.160 6 A CA 0.702 52.690 52.037 -0.082 0.000 0.781 6 A CB 0.364 19.333 19.000 -0.052 0.000 0.842 6 A HN 0.571 nan 8.150 nan 0.000 0.475 7 Y N -0.312 119.992 120.300 0.006 0.000 2.332 7 Y HA 0.525 5.074 4.550 -0.001 0.000 0.326 7 Y C 0.930 176.832 175.900 0.004 0.000 0.978 7 Y CA -0.979 57.124 58.100 0.005 0.000 1.205 7 Y CB 1.195 39.659 38.460 0.005 0.000 1.131 7 Y HN 0.163 nan 8.280 nan 0.000 0.462 8 G N 2.610 111.468 108.800 0.096 0.000 2.636 8 G HA2 0.305 4.265 3.960 -0.001 0.000 0.246 8 G HA3 0.305 4.265 3.960 -0.001 0.000 0.246 8 G C -0.011 174.933 174.900 0.073 0.000 1.216 8 G CA -0.452 44.686 45.100 0.063 0.000 0.854 8 G HN 0.476 nan 8.290 nan 0.000 0.572 9 L N 0.000 121.252 121.223 0.048 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 9 L CA 0.000 54.863 54.840 0.039 0.000 0.813 9 L CB 0.000 42.075 42.059 0.026 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502