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 3n96_1_H DATA FIRST_RESID 32 DATA SEQUENCE EQNRIIFDSV 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 32 E HA 0.000 nan 4.350 nan 0.000 0.291 32 E C 0.000 176.592 176.600 -0.013 0.000 1.382 32 E CA 0.000 56.408 56.400 0.013 0.000 0.976 32 E CB 0.000 29.705 29.700 0.009 0.000 0.812 33 Q N 1.100 120.877 119.800 -0.039 0.000 2.123 33 Q HA -0.085 4.255 4.340 0.000 0.000 0.199 33 Q C 1.360 177.282 176.000 -0.130 0.000 0.966 33 Q CA 1.652 57.416 55.803 -0.066 0.000 0.845 33 Q CB 0.094 28.794 28.738 -0.063 0.000 0.907 33 Q HN 0.111 nan 8.270 nan 0.000 0.439 34 N N 0.864 119.453 118.700 -0.186 0.000 2.205 34 N HA -0.207 4.533 4.740 0.000 0.000 0.186 34 N C 1.610 176.830 175.510 -0.485 0.000 1.015 34 N CA 1.281 54.059 53.050 -0.454 0.000 0.862 34 N CB -0.376 37.835 38.487 -0.460 0.000 0.986 34 N HN 0.292 nan 8.380 nan 0.000 0.429 35 R N 0.738 121.198 120.500 -0.067 0.000 2.105 35 R HA 0.005 4.345 4.340 0.000 0.000 0.239 35 R C 2.118 178.452 176.300 0.056 0.000 1.135 35 R CA 0.913 57.094 56.100 0.136 0.000 0.967 35 R CB -0.183 30.192 30.300 0.124 0.000 0.861 35 R HN 0.189 nan 8.270 nan 0.000 0.442 36 I N 0.261 120.816 120.570 -0.025 0.000 2.226 36 I HA -0.293 3.877 4.170 0.000 0.000 0.245 36 I C 2.102 178.192 176.117 -0.045 0.000 1.100 36 I CA 1.257 62.543 61.300 -0.024 0.000 1.374 36 I CB -0.160 37.819 38.000 -0.035 0.000 1.057 36 I HN 0.202 nan 8.210 nan 0.000 0.413 37 I N -0.050 120.436 120.570 -0.140 0.000 2.179 37 I HA -0.292 3.878 4.170 0.000 0.000 0.242 37 I C 2.372 178.445 176.117 -0.073 0.000 1.088 37 I CA 1.460 62.660 61.300 -0.165 0.000 1.357 37 I CB -0.485 37.334 38.000 -0.300 0.000 1.051 37 I HN 0.063 nan 8.210 nan 0.000 0.409 38 F N 1.406 121.356 119.950 -0.000 0.000 2.161 38 F HA -0.246 4.281 4.527 -0.000 0.000 0.300 38 F C 2.251 178.051 175.800 -0.000 0.000 1.089 38 F CA 1.340 59.340 58.000 -0.000 0.000 1.282 38 F CB -1.092 37.908 39.000 -0.000 0.000 1.010 38 F HN 0.128 nan 8.300 nan 0.000 0.485 39 D N -0.991 119.515 120.400 0.176 0.000 2.144 39 D HA -0.129 4.511 4.640 0.000 0.000 0.200 39 D C 2.470 178.808 176.300 0.065 0.000 0.978 39 D CA 1.394 55.453 54.000 0.099 0.000 0.833 39 D CB -0.433 40.407 40.800 0.068 0.000 0.961 39 D HN 0.154 nan 8.370 nan 0.000 0.470 40 S N -0.581 115.149 115.700 0.049 0.000 2.362 40 S HA 0.004 4.474 4.470 0.000 0.000 0.221 40 S C 1.134 175.756 174.600 0.038 0.000 1.032 40 S CA 0.087 58.305 58.200 0.031 0.000 0.973 40 S CB -0.024 63.183 63.200 0.011 0.000 0.849 40 S HN -0.082 nan 8.310 nan 0.000 0.465 41 V N 0.000 119.947 119.914 0.054 0.000 2.409 41 V HA 0.000 4.120 4.120 0.000 0.000 0.244 41 V CA 0.000 62.336 62.300 0.059 0.000 1.235 41 V CB 0.000 31.874 31.823 0.085 0.000 1.184 41 V HN 0.000 nan 8.190 nan 0.000 0.556