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 1sp5_1_I DATA FIRST_RESID 59 DATA SEQUENCE YDQIL 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 59 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 59 Y C 0.000 175.900 175.900 -0.000 0.000 1.272 59 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 59 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 60 D N 2.204 122.749 120.400 0.241 0.000 2.338 60 D HA 0.092 4.731 4.640 -0.002 0.000 0.255 60 D C -0.820 175.659 176.300 0.298 0.000 1.237 60 D CA 0.331 54.419 54.000 0.146 0.000 0.883 60 D CB 0.937 41.802 40.800 0.109 0.000 1.087 60 D HN 0.689 nan 8.370 nan 0.000 0.485 61 Q N 4.560 124.447 119.800 0.145 0.000 2.303 61 Q HA 0.325 4.664 4.340 -0.002 0.000 0.257 61 Q C -0.918 175.158 176.000 0.126 0.000 0.941 61 Q CA -0.675 55.271 55.803 0.238 0.000 0.931 61 Q CB 0.809 29.581 28.738 0.055 0.000 1.215 61 Q HN 0.368 nan 8.270 nan 0.000 0.437 62 I N 6.751 127.397 120.570 0.126 0.000 2.460 62 I HA 0.316 4.484 4.170 -0.002 0.000 0.277 62 I C -0.473 175.679 176.117 0.058 0.000 1.057 62 I CA -0.225 61.117 61.300 0.069 0.000 1.179 62 I CB 0.239 38.270 38.000 0.052 0.000 1.329 62 I HN 0.703 nan 8.210 nan 0.000 0.478 63 L N 0.000 121.253 121.223 0.049 0.000 0.000 63 L HA 0.000 4.339 4.340 -0.002 0.000 0.000 63 L CA 0.000 54.863 54.840 0.039 0.000 0.000 63 L CB 0.000 42.085 42.059 0.043 0.000 0.000 63 L HN 0.000 nan 8.230 nan 0.000 0.000