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 1vac_1_P DATA FIRST_RESID 1 DATA SEQUENCE SIINFEKL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.587 174.600 -0.021 0.000 1.055 1 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 1 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 2 I N 5.539 126.100 120.570 -0.015 0.000 2.662 2 I HA 0.469 4.639 4.170 -0.000 0.000 0.291 2 I C 0.507 176.558 176.117 -0.110 0.000 1.046 2 I CA -0.701 60.581 61.300 -0.032 0.000 1.361 2 I CB 0.597 38.618 38.000 0.037 0.000 1.429 2 I HN 0.821 nan 8.210 nan 0.000 0.558 3 I N 6.409 126.843 120.570 -0.227 0.000 2.882 3 I HA 0.018 4.188 4.170 -0.000 0.000 0.286 3 I C -0.117 175.701 176.117 -0.498 0.000 1.139 3 I CA -0.447 60.643 61.300 -0.350 0.000 1.379 3 I CB 0.449 38.191 38.000 -0.431 0.000 1.410 3 I HN 0.683 nan 8.210 nan 0.000 0.594 4 N N 5.707 124.193 118.700 -0.355 0.000 2.455 4 N HA 0.194 4.934 4.740 -0.000 0.000 0.280 4 N C -1.268 174.040 175.510 -0.337 0.000 1.055 4 N CA -0.275 52.632 53.050 -0.238 0.000 0.961 4 N CB 0.950 39.380 38.487 -0.094 0.000 1.121 4 N HN 0.289 nan 8.380 nan 0.000 0.476 5 F N 0.255 120.205 119.950 -0.000 0.000 2.380 5 F HA 0.253 4.780 4.527 -0.000 0.000 0.325 5 F C 1.208 177.008 175.800 -0.000 0.000 1.136 5 F CA -0.493 57.507 58.000 -0.000 0.000 1.171 5 F CB 0.717 39.717 39.000 -0.000 0.000 1.230 5 F HN 0.467 nan 8.300 nan 0.000 0.554 6 E N 1.249 121.571 120.200 0.202 0.000 2.227 6 E HA 0.328 4.678 4.350 -0.000 0.000 0.268 6 E C -1.127 175.537 176.600 0.107 0.000 0.990 6 E CA -0.798 55.668 56.400 0.110 0.000 0.856 6 E CB 1.030 30.771 29.700 0.070 0.000 1.159 6 E HN 0.370 nan 8.360 nan 0.000 0.401 7 K N 1.986 122.425 120.400 0.065 0.000 2.237 7 K HA 0.266 4.586 4.320 -0.000 0.000 0.270 7 K C -0.002 176.620 176.600 0.036 0.000 1.015 7 K CA -0.288 56.026 56.287 0.045 0.000 0.949 7 K CB 0.621 33.139 32.500 0.031 0.000 0.976 7 K HN 0.423 nan 8.250 nan 0.000 0.472 8 L N 0.000 121.237 121.223 0.024 0.000 2.949 8 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 8 L CA 0.000 54.850 54.840 0.016 0.000 0.813 8 L CB 0.000 42.062 42.059 0.005 0.000 0.961 8 L HN 0.000 nan 8.230 nan 0.000 0.502