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 1er8_1_I DATA FIRST_RESID 2 DATA SEQUENCE PFHLLVY 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.264 177.300 -0.061 0.000 1.155 2 P CA 0.000 63.127 63.100 0.044 0.000 0.800 2 P CB 0.000 31.689 31.700 -0.018 0.000 0.726 3 F N 0.119 119.965 119.950 -0.174 0.000 2.458 3 F HA 0.479 5.006 4.527 -0.001 0.000 0.330 3 F C 0.594 176.230 175.800 -0.274 0.000 1.082 3 F CA -0.214 57.735 58.000 -0.084 0.000 0.995 3 F CB 1.669 40.637 39.000 -0.053 0.000 1.170 3 F HN 0.334 nan 8.300 nan 0.000 0.478 4 H N 3.557 122.716 119.070 0.148 0.000 2.535 4 H HA 0.320 4.876 4.556 0.000 0.000 0.232 4 H C -0.280 175.117 175.328 0.114 0.000 1.405 4 H CA -0.124 55.989 56.048 0.109 0.000 1.224 4 H CB 0.150 29.956 29.762 0.072 0.000 1.763 4 H HN 0.389 nan 8.280 nan 0.000 0.529 5 L N 2.281 123.628 121.223 0.207 0.000 3.035 5 L HA 0.209 4.549 4.340 -0.000 0.000 0.232 5 L C 0.228 177.156 176.870 0.098 0.000 1.341 5 L CA -0.297 54.640 54.840 0.162 0.000 1.177 5 L CB -0.352 41.812 42.059 0.175 0.000 1.555 5 L HN 0.408 nan 8.230 nan 0.000 0.473 6 L N -1.493 119.782 121.223 0.087 0.000 2.439 6 L HA 0.368 4.708 4.340 -0.000 0.000 0.269 6 L C 0.326 177.240 176.870 0.074 0.000 1.179 6 L CA -0.243 54.627 54.840 0.050 0.000 0.828 6 L CB 1.090 43.149 42.059 0.001 0.000 1.106 6 L HN -0.105 nan 8.230 nan 0.000 0.467 7 V N 4.036 123.984 119.914 0.057 0.000 2.715 7 V HA 0.211 4.331 4.120 -0.000 0.000 0.299 7 V C -0.492 175.673 176.094 0.119 0.000 1.054 7 V CA 0.231 62.583 62.300 0.087 0.000 1.077 7 V CB 0.868 32.729 31.823 0.063 0.000 0.972 7 V HN 0.755 nan 8.190 nan 0.000 0.484 8 Y N 0.000 120.314 120.300 0.024 0.000 2.660 8 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 8 Y CA 0.000 58.110 58.100 0.017 0.000 1.940 8 Y CB 0.000 38.468 38.460 0.013 0.000 1.050 8 Y HN 0.000 nan 8.280 nan 0.000 0.758