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 2vab_1_P DATA FIRST_RESID 1 DATA SEQUENCE FAPGNYPAL 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 0.000 175.801 175.800 0.001 0.000 0.967 1 F CA 0.000 58.001 58.000 0.002 0.000 1.383 1 F CB 0.000 38.998 39.000 -0.004 0.000 1.145 2 A N 5.896 128.600 122.820 -0.193 0.000 2.466 2 A HA 0.614 4.934 4.320 -0.000 0.000 0.238 2 A C -2.108 175.379 177.584 -0.163 0.000 1.074 2 A CA -0.662 51.300 52.037 -0.125 0.000 0.774 2 A CB -0.352 18.589 19.000 -0.099 0.000 1.015 2 A HN 0.451 nan 8.150 nan 0.000 0.498 3 P HA 0.527 nan 4.420 nan 0.000 0.281 3 P C 0.125 177.267 177.300 -0.262 0.000 1.249 3 P CA 0.049 63.022 63.100 -0.212 0.000 0.810 3 P CB 1.526 33.029 31.700 -0.330 0.000 1.008 4 G N 0.294 108.940 108.800 -0.257 0.000 3.262 4 G HA2 0.267 4.227 3.960 -0.000 0.000 0.229 4 G HA3 0.267 4.227 3.960 -0.000 0.000 0.229 4 G C -0.233 174.560 174.900 -0.179 0.000 1.280 4 G CA -0.830 44.184 45.100 -0.143 0.000 0.951 4 G HN 0.519 nan 8.290 nan 0.000 0.589 5 N N -0.827 117.850 118.700 -0.038 0.000 2.693 5 N HA -0.179 4.561 4.740 -0.000 0.000 0.250 5 N C -0.712 174.797 175.510 -0.002 0.000 1.033 5 N CA 0.792 53.834 53.050 -0.012 0.000 0.747 5 N CB -1.220 37.247 38.487 -0.033 0.000 0.964 5 N HN 0.468 nan 8.380 nan 0.000 0.540 6 Y N 1.162 121.457 120.300 -0.008 0.000 2.745 6 Y HA 0.041 4.591 4.550 -0.000 0.000 0.335 6 Y C -0.848 175.049 175.900 -0.004 0.000 1.212 6 Y CA -0.977 57.119 58.100 -0.006 0.000 1.535 6 Y CB 0.038 38.493 38.460 -0.009 0.000 1.220 6 Y HN 0.136 nan 8.280 nan 0.000 0.531 7 P HA 0.141 nan 4.420 nan 0.000 0.268 7 P C -0.741 176.605 177.300 0.078 0.000 1.205 7 P CA -0.340 62.807 63.100 0.078 0.000 0.771 7 P CB 0.920 32.650 31.700 0.051 0.000 0.858 8 A N 3.722 126.572 122.820 0.050 0.000 2.425 8 A HA 0.331 4.651 4.320 -0.000 0.000 0.249 8 A C 0.811 178.412 177.584 0.028 0.000 1.084 8 A CA -0.574 51.484 52.037 0.035 0.000 0.781 8 A CB -0.235 18.779 19.000 0.023 0.000 1.019 8 A HN 0.566 nan 8.150 nan 0.000 0.490 9 L N 0.000 121.235 121.223 0.020 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 9 L CA 0.000 54.849 54.840 0.016 0.000 0.813 9 L CB 0.000 42.065 42.059 0.009 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502