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 2vj0_1_Q DATA FIRST_RESID 1 DATA SEQUENCE FEDNFVP 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.808 175.800 0.014 0.000 0.967 1 F CA 0.000 58.008 58.000 0.012 0.000 1.383 1 F CB 0.000 39.010 39.000 0.016 0.000 1.145 2 E N 0.040 120.369 120.200 0.214 0.000 2.072 2 E HA 0.140 4.489 4.350 -0.000 0.000 0.190 2 E C -0.003 176.660 176.600 0.105 0.000 0.982 2 E CA 2.144 58.615 56.400 0.118 0.000 0.803 2 E CB -0.497 nan 29.700 nan 0.000 0.755 2 E HN 0.639 nan 8.360 nan 0.000 0.453 3 D N -2.368 118.103 120.400 0.118 0.000 2.615 3 D HA 0.374 5.014 4.640 -0.000 0.000 0.267 3 D C -1.250 175.103 176.300 0.087 0.000 1.236 3 D CA -0.912 53.141 54.000 0.089 0.000 0.839 3 D CB 0.575 41.416 40.800 0.068 0.000 1.380 3 D HN 0.014 nan 8.370 nan 0.000 0.433 4 N N -0.278 118.468 118.700 0.077 0.000 2.314 4 N HA 0.265 5.005 4.740 -0.000 0.000 0.304 4 N C -0.405 175.179 175.510 0.124 0.000 1.073 4 N CA -0.683 52.413 53.050 0.078 0.000 0.822 4 N CB 1.498 40.021 38.487 0.060 0.000 1.280 4 N HN 0.383 nan 8.380 nan 0.000 0.489 5 F N 1.656 121.581 119.950 -0.043 0.000 2.146 5 F HA 0.041 4.568 4.527 -0.000 0.000 0.298 5 F C 0.402 176.187 175.800 -0.024 0.000 1.096 5 F CA 0.858 58.837 58.000 -0.036 0.000 1.275 5 F CB 0.327 39.297 39.000 -0.049 0.000 1.008 5 F HN 0.181 nan 8.300 nan 0.000 0.480 6 V N 2.980 122.853 119.914 -0.068 0.000 2.328 6 V HA 0.278 4.398 4.120 -0.000 0.000 0.278 6 V C -1.615 174.434 176.094 -0.075 0.000 1.021 6 V CA -1.728 60.471 62.300 -0.169 0.000 0.838 6 V CB 0.450 32.203 31.823 -0.116 0.000 0.999 6 V HN 0.047 nan 8.190 nan 0.000 0.447 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P CA 0.000 63.074 63.100 -0.044 0.000 0.800 7 P CB 0.000 31.669 31.700 -0.052 0.000 0.726