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 2on9_1_B DATA FIRST_RESID 1 DATA SEQUENCE VQIVYK 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.090 176.094 -0.007 0.000 1.182 1 V CA 0.000 62.297 62.300 -0.006 0.000 1.235 1 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 2 Q N 4.349 124.140 119.800 -0.015 0.000 2.327 2 Q HA 0.800 5.144 4.340 0.007 0.000 0.270 2 Q C -1.563 174.414 176.000 -0.038 0.000 1.022 2 Q CA -0.603 55.189 55.803 -0.019 0.000 0.773 2 Q CB 2.022 30.749 28.738 -0.019 0.000 1.251 2 Q HN 0.794 nan 8.270 nan 0.000 0.457 3 I N 3.810 124.357 120.570 -0.038 0.000 2.447 3 I HA 0.406 4.580 4.170 0.007 0.000 0.287 3 I C -0.982 175.081 176.117 -0.091 0.000 1.023 3 I CA -0.893 60.355 61.300 -0.087 0.000 1.083 3 I CB 2.097 40.068 38.000 -0.050 0.000 1.245 3 I HN 0.291 nan 8.210 nan 0.000 0.434 4 V N 6.651 126.463 119.914 -0.170 0.000 2.444 4 V HA 0.375 4.499 4.120 0.007 0.000 0.294 4 V C -1.086 174.885 176.094 -0.206 0.000 1.022 4 V CA -0.706 61.531 62.300 -0.106 0.000 0.850 4 V CB 1.490 33.278 31.823 -0.058 0.000 0.992 4 V HN 0.426 nan 8.190 nan 0.000 0.426 5 Y N 5.276 125.576 120.300 -0.000 0.000 2.342 5 Y HA 0.636 5.186 4.550 -0.000 0.000 0.338 5 Y C 0.474 176.374 175.900 -0.000 0.000 0.965 5 Y CA -0.424 57.676 58.100 -0.000 0.000 1.159 5 Y CB 1.390 39.850 38.460 -0.000 0.000 1.157 5 Y HN 0.666 nan 8.280 nan 0.000 0.486 6 K N 0.000 120.474 120.400 0.123 0.000 2.780 6 K HA 0.000 4.324 4.320 0.007 0.000 0.191 6 K CA 0.000 56.333 56.287 0.076 0.000 0.838 6 K CB 0.000 32.525 32.500 0.041 0.000 1.064 6 K HN 0.000 nan 8.250 nan 0.000 0.543