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 1skg_1_B DATA FIRST_RESID 4001 DATA SEQUENCE VAFRS 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 4001 V HA 0.000 nan 4.120 nan 0.000 0.244 4001 V C 0.000 176.148 176.094 0.090 0.000 1.182 4001 V CA 0.000 62.323 62.300 0.039 0.000 1.235 4001 V CB 0.000 31.839 31.823 0.026 0.000 1.184 4002 A N 0.113 123.000 122.820 0.112 0.000 2.712 4002 A HA 0.627 4.945 4.320 -0.004 0.000 0.211 4002 A C 0.776 178.519 177.584 0.265 0.000 1.877 4002 A CA 1.211 53.327 52.037 0.133 0.000 0.686 4002 A CB -0.386 18.663 19.000 0.083 0.000 1.308 4002 A HN 2.008 nan 8.150 nan 0.000 0.498 4003 F N -0.143 119.807 119.950 -0.000 0.000 2.444 4003 F HA -0.134 4.393 4.527 -0.000 0.000 0.447 4003 F C 0.308 176.108 175.800 -0.000 0.000 1.176 4003 F CA 0.137 58.137 58.000 -0.000 0.000 1.427 4003 F CB -1.212 37.788 39.000 -0.000 0.000 2.142 4003 F HN 0.731 nan 8.300 nan 0.000 0.763 4004 R N 2.368 122.771 120.500 -0.161 0.000 2.596 4004 R HA 0.751 5.088 4.340 -0.004 0.000 0.216 4004 R C 0.702 176.864 176.300 -0.231 0.000 1.348 4004 R CA 0.392 56.366 56.100 -0.210 0.000 1.009 4004 R CB -1.075 29.171 30.300 -0.091 0.000 1.947 4004 R HN 0.741 nan 8.270 nan 0.000 0.526 4005 S N 0.000 115.611 115.700 -0.148 0.000 0.000 4005 S HA 0.000 4.468 4.470 -0.004 0.000 0.000 4005 S CA 0.000 58.135 58.200 -0.109 0.000 0.000 4005 S CB 0.000 63.162 63.200 -0.064 0.000 0.000 4005 S HN 0.000 nan 8.310 nan 0.000 0.000