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 3er5_1_I DATA FIRST_RESID 1 DATA SEQUENCE PHPFHXVIHK 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.379 177.300 0.132 0.000 1.155 1 P CA 0.000 63.152 63.100 0.087 0.000 0.800 1 P CB 0.000 31.735 31.700 0.059 0.000 0.726 2 H N 3.993 123.082 119.070 0.031 0.000 3.004 2 H HA 0.401 4.957 4.556 -0.000 0.000 0.267 2 H C -2.142 173.168 175.328 -0.030 0.000 1.165 2 H CA -1.327 54.694 56.048 -0.046 0.000 1.450 2 H CB 0.665 30.363 29.762 -0.107 0.000 1.488 2 H HN 0.073 nan 8.280 nan 0.000 0.478 3 P HA 0.220 nan 4.420 nan 0.000 0.287 3 P C -1.114 176.115 177.300 -0.119 0.000 1.270 3 P CA -0.466 62.654 63.100 0.033 0.000 0.844 3 P CB 1.023 32.767 31.700 0.073 0.000 1.068 4 F N 0.305 120.170 119.950 -0.142 0.000 2.470 4 F HA 0.522 5.049 4.527 -0.001 0.000 0.329 4 F C 1.004 176.859 175.800 0.093 0.000 1.072 4 F CA 0.061 58.011 58.000 -0.084 0.000 0.989 4 F CB 1.474 40.385 39.000 -0.148 0.000 1.193 4 F HN 0.394 nan 8.300 nan 0.000 0.481 8 I N 5.757 126.328 120.570 0.001 0.000 2.352 8 I HA 0.417 4.587 4.170 -0.000 0.000 0.290 8 I C 0.983 177.189 176.117 0.148 0.000 1.036 8 I CA -0.031 61.294 61.300 0.041 0.000 1.336 8 I CB 1.030 39.039 38.000 0.015 0.000 1.407 8 I HN 0.783 nan 8.210 nan 0.000 0.497 9 H N 5.569 124.635 119.070 -0.006 0.000 2.348 9 H HA 0.278 4.834 4.556 -0.001 0.000 0.306 9 H C 0.646 175.973 175.328 -0.001 0.000 1.034 9 H CA 0.111 56.157 56.048 -0.003 0.000 1.395 9 H CB 0.888 30.650 29.762 -0.001 0.000 1.495 9 H HN 0.480 nan 8.280 nan 0.000 0.616 10 K N 0.000 120.286 120.400 -0.190 0.000 2.780 10 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 10 K CA 0.000 56.133 56.287 -0.256 0.000 0.838 10 K CB 0.000 32.380 32.500 -0.200 0.000 1.064 10 K HN 0.000 nan 8.250 nan 0.000 0.543