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 1qsc_1_D DATA FIRST_RESID 249 DATA SEQUENCE YPIQET 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 249 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 249 Y C 0.000 175.900 175.900 -0.000 0.000 1.272 249 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 249 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 250 P HA 0.407 nan 4.420 nan 0.000 0.272 250 P C -1.108 176.236 177.300 0.073 0.000 1.223 250 P CA -0.186 62.967 63.100 0.089 0.000 0.784 250 P CB 0.754 32.488 31.700 0.058 0.000 0.923 251 I N 1.448 122.047 120.570 0.047 0.000 2.378 251 I HA 0.163 4.333 4.170 -0.000 0.000 0.291 251 I C 0.526 176.656 176.117 0.021 0.000 0.992 251 I CA -0.864 60.458 61.300 0.036 0.000 1.154 251 I CB 1.367 39.386 38.000 0.032 0.000 1.315 251 I HN 0.331 nan 8.210 nan 0.000 0.448 252 Q N 5.141 124.949 119.800 0.013 0.000 2.421 252 Q HA 0.102 4.442 4.340 -0.000 0.000 0.255 252 Q C -0.028 175.976 176.000 0.006 0.000 1.013 252 Q CA -0.289 55.517 55.803 0.006 0.000 0.895 252 Q CB 0.773 29.511 28.738 -0.000 0.000 1.271 252 Q HN 0.584 nan 8.270 nan 0.000 0.460 253 E N 0.391 120.593 120.200 0.004 0.000 2.409 253 E HA 0.162 4.512 4.350 -0.000 0.000 0.257 253 E C -0.261 176.341 176.600 0.003 0.000 1.150 253 E CA -0.419 55.983 56.400 0.004 0.000 0.942 253 E CB 0.484 30.186 29.700 0.003 0.000 0.979 253 E HN 0.597 nan 8.360 nan 0.000 0.447 254 T N 0.000 114.556 114.554 0.003 0.000 3.816 254 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 254 T CA 0.000 62.102 62.100 0.002 0.000 1.349 254 T CB 0.000 68.870 68.868 0.003 0.000 0.612 254 T HN 0.000 nan 8.240 nan 0.000 0.658