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 2r03_1_B DATA FIRST_RESID 21 DATA SEQUENCE NLYPDLSE 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 21 N HA 0.000 nan 4.740 nan 0.000 0.220 21 N C 0.000 175.525 175.510 0.025 0.000 1.280 21 N CA 0.000 53.069 53.050 0.032 0.000 0.885 21 N CB 0.000 38.515 38.487 0.046 0.000 1.341 22 L N 0.365 121.617 121.223 0.048 0.000 2.102 22 L HA 0.359 4.699 4.340 0.000 0.000 0.202 22 L C 0.087 176.885 176.870 -0.120 0.000 1.076 22 L CA 1.278 56.102 54.840 -0.026 0.000 0.761 22 L CB -0.427 41.635 42.059 0.004 0.000 0.921 22 L HN 0.439 nan 8.230 nan 0.000 0.444 23 Y N 0.661 120.961 120.300 -0.000 0.000 2.310 23 Y HA 0.345 4.895 4.550 -0.000 0.000 0.326 23 Y C -1.351 174.549 175.900 -0.000 0.000 1.151 23 Y CA -2.694 55.406 58.100 -0.000 0.000 1.195 23 Y CB -0.280 38.180 38.460 -0.000 0.000 1.210 23 Y HN 0.098 nan 8.280 nan 0.000 0.483 24 P HA -0.000 nan 4.420 nan 0.000 0.272 24 P C -0.883 176.457 177.300 0.066 0.000 1.240 24 P CA -0.366 62.769 63.100 0.059 0.000 0.791 24 P CB 0.761 32.485 31.700 0.040 0.000 0.978 25 D N 0.580 121.004 120.400 0.040 0.000 2.371 25 D HA 0.155 4.795 4.640 0.000 0.000 0.256 25 D C -0.461 175.856 176.300 0.029 0.000 1.193 25 D CA 0.166 54.186 54.000 0.032 0.000 0.881 25 D CB -0.039 40.773 40.800 0.021 0.000 1.143 25 D HN 0.197 nan 8.370 nan 0.000 0.473 26 L N 3.507 124.747 121.223 0.028 0.000 2.277 26 L HA 0.264 4.604 4.340 0.000 0.000 0.284 26 L C 0.803 177.682 176.870 0.015 0.000 1.028 26 L CA -0.297 54.555 54.840 0.021 0.000 0.835 26 L CB 1.253 43.324 42.059 0.020 0.000 1.215 26 L HN 0.361 nan 8.230 nan 0.000 0.425 27 S N 0.923 116.630 115.700 0.012 0.000 3.265 27 S HA 0.239 4.709 4.470 0.000 0.000 0.259 27 S C 0.179 174.784 174.600 0.007 0.000 1.089 27 S CA -0.282 57.923 58.200 0.009 0.000 0.811 27 S CB 1.163 64.368 63.200 0.009 0.000 0.858 27 S HN 0.581 nan 8.310 nan 0.000 0.452 28 E N 0.000 120.205 120.200 0.008 0.000 2.725 28 E HA 0.000 4.350 4.350 0.000 0.000 0.291 28 E CA 0.000 56.404 56.400 0.006 0.000 0.976 28 E CB 0.000 29.703 29.700 0.005 0.000 0.812 28 E HN 0.000 nan 8.360 nan 0.000 0.440