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 1ld9_1_C DATA FIRST_RESID 1 DATA SEQUENCE YPNVNIHNF 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.902 175.900 0.004 0.000 1.272 1 Y CA 0.000 58.102 58.100 0.003 0.000 1.940 1 Y CB 0.000 38.461 38.460 0.002 0.000 1.050 2 P HA 0.446 nan 4.420 nan 0.000 0.297 2 P C -1.478 175.868 177.300 0.078 0.000 1.303 2 P CA -0.542 62.569 63.100 0.019 0.000 0.753 2 P CB 1.269 32.945 31.700 -0.039 0.000 1.281 3 N N -2.293 116.440 118.700 0.055 0.000 2.264 3 N HA 0.320 5.061 4.740 0.002 0.000 0.288 3 N C -1.057 174.475 175.510 0.036 0.000 1.094 3 N CA -1.023 52.067 53.050 0.065 0.000 0.817 3 N CB 1.558 40.083 38.487 0.064 0.000 1.604 3 N HN 0.053 nan 8.380 nan 0.000 0.473 4 V N 2.715 122.647 119.914 0.029 0.000 2.694 4 V HA -0.093 4.028 4.120 0.002 0.000 0.306 4 V C 1.226 177.317 176.094 -0.005 0.000 1.054 4 V CA 0.008 62.312 62.300 0.006 0.000 1.161 4 V CB 0.085 31.905 31.823 -0.005 0.000 0.916 4 V HN 0.916 nan 8.190 nan 0.000 0.490 5 N N 4.912 123.611 118.700 -0.002 0.000 2.173 5 N HA -0.087 4.654 4.740 0.002 0.000 0.184 5 N C 1.395 176.886 175.510 -0.032 0.000 1.025 5 N CA 0.757 53.814 53.050 0.011 0.000 0.852 5 N CB -0.130 38.377 38.487 0.033 0.000 0.998 5 N HN 0.605 nan 8.380 nan 0.000 0.427 6 I N 1.519 122.039 120.570 -0.083 0.000 6.111 6 I HA -0.319 3.852 4.170 0.002 0.000 0.126 6 I C -0.998 174.835 176.117 -0.473 0.000 1.680 6 I CA 1.194 62.357 61.300 -0.228 0.000 2.435 6 I CB -1.244 36.599 38.000 -0.261 0.000 3.160 6 I HN 0.487 nan 8.210 nan 0.000 0.275 7 H N -1.197 117.850 119.070 -0.038 0.000 3.163 7 H HA 0.286 4.843 4.556 0.002 0.000 0.322 7 H C -0.199 175.086 175.328 -0.071 0.000 1.047 7 H CA -1.117 54.901 56.048 -0.051 0.000 1.418 7 H CB 0.050 29.773 29.762 -0.065 0.000 2.016 7 H HN 0.073 nan 8.280 nan 0.000 0.454 8 N N 0.985 119.749 118.700 0.106 0.000 2.273 8 N HA -0.014 4.727 4.740 0.002 0.000 0.227 8 N C -0.100 175.437 175.510 0.046 0.000 1.292 8 N CA 0.142 53.244 53.050 0.087 0.000 0.875 8 N CB 0.642 39.184 38.487 0.091 0.000 1.105 8 N HN 0.225 nan 8.380 nan 0.000 0.434 9 F N 0.000 119.968 119.950 0.030 0.000 2.286 9 F HA 0.000 4.528 4.527 0.001 0.000 0.279 9 F CA 0.000 58.009 58.000 0.015 0.000 1.383 9 F CB 0.000 39.007 39.000 0.012 0.000 1.145 9 F HN 0.000 nan 8.300 nan 0.000 0.574