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 3cd3_1_B DATA FIRST_RESID 1 DATA SEQUENCE IYESL 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 175.937 176.117 -0.300 0.000 1.063 1 I CA 0.000 61.181 61.300 -0.199 0.000 1.566 1 I CB 0.000 37.826 38.000 -0.289 0.000 1.214 2 Y N 2.211 122.511 120.300 -0.000 0.000 2.334 2 Y HA 0.631 5.181 4.550 -0.000 0.000 0.328 2 Y C -0.000 175.900 175.900 -0.000 0.000 1.130 2 Y CA -0.401 57.699 58.100 -0.000 0.000 1.163 2 Y CB 1.191 39.651 38.460 -0.000 0.000 1.207 2 Y HN -0.075 nan 8.280 nan 0.000 0.471 3 E N 0.641 120.923 120.200 0.137 0.000 2.234 3 E HA 0.442 4.792 4.350 0.000 0.000 0.266 3 E C -1.346 175.302 176.600 0.078 0.000 0.877 3 E CA -0.620 55.827 56.400 0.078 0.000 0.758 3 E CB 1.366 31.089 29.700 0.038 0.000 1.170 3 E HN 0.488 nan 8.360 nan 0.000 0.415 4 S N 3.945 119.679 115.700 0.056 0.000 2.448 4 S HA 0.428 4.898 4.470 0.000 0.000 0.279 4 S C -0.179 174.438 174.600 0.030 0.000 1.195 4 S CA -0.408 57.816 58.200 0.040 0.000 1.051 4 S CB -0.074 63.142 63.200 0.027 0.000 0.948 4 S HN 0.376 nan 8.310 nan 0.000 0.493 5 L N 0.000 121.240 121.223 0.028 0.000 0.000 5 L HA 0.000 4.340 4.340 0.000 0.000 0.000 5 L CA 0.000 54.852 54.840 0.021 0.000 0.000 5 L CB 0.000 42.072 42.059 0.021 0.000 0.000 5 L HN 0.000 nan 8.230 nan 0.000 0.000