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 3dt0_1_I DATA FIRST_RESID 55 DATA SEQUENCE DFEEIPEE 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 0.000 176.265 176.300 -0.058 0.000 2.045 55 D CA 0.000 54.011 54.000 0.018 0.000 0.868 55 D CB 0.000 40.772 40.800 -0.046 0.000 0.688 56 F N 2.757 122.707 119.950 -0.000 0.000 2.471 56 F HA 0.291 4.818 4.527 -0.000 0.000 0.353 56 F C 1.257 177.057 175.800 -0.000 0.000 1.113 56 F CA 0.175 58.175 58.000 -0.000 0.000 1.262 56 F CB 0.520 39.520 39.000 -0.000 0.000 1.146 56 F HN -0.163 nan 8.300 nan 0.000 0.578 57 E N 1.713 121.994 120.200 0.135 0.000 2.344 57 E HA 0.217 4.567 4.350 0.001 0.000 0.270 57 E C -0.009 176.658 176.600 0.112 0.000 1.021 57 E CA -0.280 56.174 56.400 0.089 0.000 0.887 57 E CB 0.617 30.347 29.700 0.049 0.000 0.997 57 E HN 0.705 nan 8.360 nan 0.000 0.429 58 E N 3.933 124.178 120.200 0.074 0.000 2.417 58 E HA 0.138 4.488 4.350 0.001 0.000 0.261 58 E C 0.209 176.838 176.600 0.047 0.000 1.000 58 E CA -0.040 56.395 56.400 0.058 0.000 0.919 58 E CB -0.311 29.412 29.700 0.038 0.000 0.955 58 E HN 0.511 nan 8.360 nan 0.000 0.455 59 I N -0.100 120.493 120.570 0.039 0.000 2.993 59 I HA 0.421 4.592 4.170 0.001 0.000 0.286 59 I C -2.053 174.075 176.117 0.019 0.000 1.215 59 I CA -1.768 59.549 61.300 0.028 0.000 1.393 59 I CB -0.020 37.989 38.000 0.014 0.000 1.371 59 I HN 0.255 nan 8.210 nan 0.000 0.602 60 P HA 0.127 nan 4.420 nan 0.000 0.264 60 P C 0.750 178.054 177.300 0.007 0.000 1.183 60 P CA 0.665 63.772 63.100 0.011 0.000 0.763 60 P CB 0.573 32.279 31.700 0.009 0.000 0.807 61 E N 2.956 123.160 120.200 0.007 0.000 2.108 61 E HA -0.262 4.088 4.350 0.001 0.000 0.203 61 E C 0.737 177.338 176.600 0.002 0.000 1.022 61 E CA 1.966 58.368 56.400 0.004 0.000 0.823 61 E CB -1.496 28.206 29.700 0.004 0.000 0.744 61 E HN 0.820 nan 8.360 nan 0.000 0.456 62 E N 0.000 120.201 120.200 0.002 0.000 2.725 62 E HA 0.000 4.350 4.350 0.001 0.000 0.291 62 E CA 0.000 56.401 56.400 0.001 0.000 0.976 62 E CB 0.000 29.701 29.700 0.002 0.000 0.812 62 E HN 0.000 nan 8.360 nan 0.000 0.440