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 1bmm_1_I DATA FIRST_RESID 55 DATA SEQUENCE DFEEIPEEY 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 55 D HA 0.000 nan 4.640 nan 0.000 0.175 55 D C 0.000 176.161 176.300 -0.232 0.000 2.045 55 D CA 0.000 53.972 54.000 -0.046 0.000 0.868 55 D CB 0.000 40.808 40.800 0.013 0.000 0.688 56 F N 2.160 122.108 119.950 -0.003 0.000 2.408 56 F HA 0.473 5.000 4.527 0.000 0.000 0.325 56 F C 0.723 176.522 175.800 -0.002 0.000 1.082 56 F CA -0.625 57.372 58.000 -0.005 0.000 1.032 56 F CB 0.939 39.935 39.000 -0.008 0.000 1.259 56 F HN -0.216 nan 8.300 nan 0.000 0.503 57 E N 1.423 121.703 120.200 0.134 0.000 2.227 57 E HA 0.062 4.411 4.350 -0.001 0.000 0.282 57 E C -0.446 176.211 176.600 0.096 0.000 1.015 57 E CA -0.505 55.943 56.400 0.081 0.000 0.823 57 E CB 0.818 30.545 29.700 0.044 0.000 1.081 57 E HN 0.643 nan 8.360 nan 0.000 0.396 58 E N 4.830 125.075 120.200 0.075 0.000 2.529 58 E HA -0.038 4.312 4.350 -0.001 0.000 0.259 58 E C -0.028 176.614 176.600 0.069 0.000 0.966 58 E CA 0.026 56.467 56.400 0.067 0.000 0.937 58 E CB 0.335 30.067 29.700 0.054 0.000 0.923 58 E HN 0.430 nan 8.360 nan 0.000 0.468 59 I N 1.620 122.234 120.570 0.073 0.000 2.783 59 I HA 0.502 4.671 4.170 -0.001 0.000 0.312 59 I C -2.161 174.038 176.117 0.136 0.000 0.988 59 I CA -2.821 58.538 61.300 0.099 0.000 1.182 59 I CB 0.605 38.642 38.000 0.061 0.000 1.368 59 I HN 0.321 nan 8.210 nan 0.000 0.511 60 P HA -0.015 nan 4.420 nan 0.000 0.264 60 P C 0.290 177.666 177.300 0.128 0.000 1.179 60 P CA 0.105 63.299 63.100 0.156 0.000 0.763 60 P CB 0.435 32.236 31.700 0.169 0.000 0.806 61 E N 1.807 122.041 120.200 0.056 0.000 2.204 61 E HA -0.197 4.152 4.350 -0.001 0.000 0.195 61 E C 1.135 177.751 176.600 0.027 0.000 0.990 61 E CA 1.220 57.644 56.400 0.040 0.000 0.821 61 E CB 0.025 29.735 29.700 0.016 0.000 0.750 61 E HN 0.512 nan 8.360 nan 0.000 0.477 62 E N -0.593 119.595 120.200 -0.020 0.000 2.481 62 E HA 0.006 4.356 4.350 -0.001 0.000 0.195 62 E C -0.181 176.400 176.600 -0.032 0.000 1.047 62 E CA 0.049 56.411 56.400 -0.064 0.000 0.867 62 E CB 0.069 29.683 29.700 -0.144 0.000 0.858 62 E HN 0.135 nan 8.360 nan 0.000 0.513 63 Y N 0.000 120.300 120.300 0.000 0.000 2.660 63 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 63 Y CA 0.000 58.099 58.100 -0.001 0.000 1.940 63 Y CB 0.000 38.460 38.460 0.001 0.000 1.050 63 Y HN 0.000 nan 8.280 nan 0.000 0.758