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 3lkp_1_C DATA FIRST_RESID 1 DATA SEQUENCE LPFDKSTIM 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.901 176.870 0.051 0.000 1.165 1 L CA 0.000 54.859 54.840 0.032 0.000 0.813 1 L CB 0.000 42.077 42.059 0.030 0.000 0.961 2 P HA 0.350 nan 4.420 nan 0.000 0.276 2 P C -0.768 176.613 177.300 0.135 0.000 1.252 2 P CA -0.385 62.767 63.100 0.086 0.000 0.802 2 P CB 0.389 32.125 31.700 0.060 0.000 1.035 3 F N 2.363 122.313 119.950 -0.000 0.000 2.572 3 F HA -0.011 4.516 4.527 -0.000 0.000 0.370 3 F C 1.324 177.124 175.800 -0.000 0.000 1.103 3 F CA -0.201 57.799 58.000 -0.000 0.000 1.286 3 F CB 0.414 39.414 39.000 -0.000 0.000 1.105 3 F HN 0.381 nan 8.300 nan 0.000 0.583 4 D N 3.027 123.071 120.400 -0.593 0.000 2.346 4 D HA -0.032 4.608 4.640 0.000 0.000 0.206 4 D C -0.037 175.919 176.300 -0.572 0.000 1.001 4 D CA 0.549 54.280 54.000 -0.447 0.000 0.871 4 D CB -0.107 40.540 40.800 -0.255 0.000 0.943 4 D HN 0.193 nan 8.370 nan 0.000 0.518 5 K N 1.004 120.749 120.400 -1.091 0.000 2.183 5 K HA 0.383 4.704 4.320 0.000 0.000 0.274 5 K C -0.294 176.084 176.600 -0.371 0.000 1.009 5 K CA -0.383 55.526 56.287 -0.629 0.000 0.888 5 K CB 1.857 34.067 32.500 -0.483 0.000 1.078 5 K HN 0.134 nan 8.250 nan 0.000 0.459 6 S N 0.364 115.974 115.700 -0.150 0.000 2.478 6 S HA 0.380 4.851 4.470 0.000 0.000 0.312 6 S C -0.168 174.433 174.600 0.002 0.000 1.094 6 S CA -0.786 57.397 58.200 -0.028 0.000 1.081 6 S CB 1.627 64.814 63.200 -0.022 0.000 1.007 6 S HN 0.488 nan 8.310 nan 0.000 0.475 7 T N 2.982 117.565 114.554 0.047 0.000 2.812 7 T HA 0.527 4.878 4.350 0.000 0.000 0.282 7 T C -0.115 174.606 174.700 0.034 0.000 0.990 7 T CA -0.842 61.281 62.100 0.038 0.000 0.960 7 T CB 0.074 68.971 68.868 0.049 0.000 0.948 7 T HN 0.644 nan 8.240 nan 0.000 0.438 8 I N 5.376 125.959 120.570 0.021 0.000 2.826 8 I HA 0.029 4.199 4.170 0.000 0.000 0.295 8 I C 1.160 177.289 176.117 0.019 0.000 1.213 8 I CA 0.394 61.704 61.300 0.017 0.000 1.436 8 I CB 0.440 38.447 38.000 0.011 0.000 1.348 8 I HN 0.606 nan 8.210 nan 0.000 0.570 9 M N 0.000 119.611 119.600 0.018 0.000 2.572 9 M HA 0.000 4.480 4.480 0.000 0.000 0.227 9 M CA 0.000 55.310 55.300 0.017 0.000 0.988 9 M CB 0.000 32.610 32.600 0.016 0.000 1.302 9 M HN 0.000 nan 8.290 nan 0.000 0.411