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 1q1a_1_B DATA FIRST_RESID 349 DATA SEQUENCE KGGAXRHRKI 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 349 K HA 0.000 nan 4.320 nan 0.000 0.191 349 K C 0.000 176.598 176.600 -0.004 0.000 0.988 349 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 349 K CB 0.000 32.497 32.500 -0.004 0.000 1.064 350 G N -0.460 108.338 108.800 -0.003 0.000 3.135 350 G HA2 0.811 4.772 3.960 0.000 0.000 0.159 350 G HA3 0.811 4.772 3.960 0.000 0.000 0.159 350 G C -0.099 174.800 174.900 -0.001 0.000 1.244 350 G CA -0.262 44.837 45.100 -0.002 0.000 0.965 350 G HN 0.985 nan 8.290 nan 0.000 0.599 351 G N -2.010 106.789 108.800 -0.000 0.000 2.707 351 G HA2 0.427 4.387 3.960 0.000 0.000 0.686 351 G HA3 0.427 4.387 3.960 0.000 0.000 0.686 351 G C 0.284 175.185 174.900 0.002 0.000 1.315 351 G CA 0.076 45.177 45.100 0.001 0.000 0.832 351 G HN 1.931 nan 8.290 nan 0.000 0.573 355 H N 1.863 120.933 119.070 -0.000 0.000 2.764 355 H HA 0.189 4.745 4.556 -0.000 0.000 0.341 355 H C 0.157 175.485 175.328 -0.000 0.000 1.072 355 H CA -0.050 55.998 56.048 -0.000 0.000 1.444 355 H CB 1.004 30.766 29.762 -0.000 0.000 1.458 355 H HN 0.512 nan 8.280 nan 0.000 0.572 356 R N 3.872 124.330 120.500 -0.069 0.000 2.697 356 R HA -0.026 4.314 4.340 0.000 0.000 0.265 356 R C -0.429 175.962 176.300 0.152 0.000 1.009 356 R CA -0.004 56.112 56.100 0.027 0.000 1.099 356 R CB 0.416 30.686 30.300 -0.050 0.000 0.965 356 R HN 0.658 nan 8.270 nan 0.000 0.428 357 K N 3.510 123.958 120.400 0.081 0.000 2.326 357 K HA 0.163 4.484 4.320 0.000 0.000 0.275 357 K C 0.002 176.641 176.600 0.066 0.000 1.018 357 K CA 0.040 56.369 56.287 0.070 0.000 0.962 357 K CB 0.655 33.179 32.500 0.038 0.000 0.953 357 K HN 0.448 nan 8.250 nan 0.000 0.475 358 I N 0.000 120.602 120.570 0.054 0.000 2.984 358 I HA 0.000 4.170 4.170 0.000 0.000 0.288 358 I CA 0.000 61.325 61.300 0.041 0.000 1.566 358 I CB 0.000 38.023 38.000 0.037 0.000 1.214 358 I HN 0.000 nan 8.210 nan 0.000 0.494