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 2c8y_1_I DATA FIRST_RESID 55 DATA SEQUENCE DFEEIPEEXL Q 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 0.000 176.266 176.300 -0.057 0.000 2.045 55 D CA 0.000 54.019 54.000 0.032 0.000 0.868 55 D CB 0.000 40.824 40.800 0.039 0.000 0.688 56 F N 2.553 122.503 119.950 -0.000 0.000 2.385 56 F HA 0.387 4.914 4.527 -0.000 0.000 0.336 56 F C 0.983 176.783 175.800 -0.000 0.000 1.100 56 F CA -0.530 57.470 58.000 -0.000 0.000 1.116 56 F CB 1.086 40.086 39.000 -0.000 0.000 1.166 56 F HN -0.202 nan 8.300 nan 0.000 0.511 57 E N 1.680 121.957 120.200 0.129 0.000 2.392 57 E HA 0.028 4.378 4.350 0.000 0.000 0.264 57 E C -0.708 175.955 176.600 0.105 0.000 1.024 57 E CA -0.606 55.845 56.400 0.084 0.000 0.903 57 E CB 0.560 30.288 29.700 0.047 0.000 0.963 57 E HN 0.480 nan 8.360 nan 0.000 0.432 58 E N 3.177 123.418 120.200 0.068 0.000 2.417 58 E HA 0.068 4.418 4.350 0.000 0.000 0.261 58 E C -0.076 176.551 176.600 0.045 0.000 1.000 58 E CA 0.238 56.669 56.400 0.052 0.000 0.919 58 E CB 0.145 29.866 29.700 0.035 0.000 0.955 58 E HN 0.368 nan 8.360 nan 0.000 0.455 59 I N -0.242 120.351 120.570 0.038 0.000 2.577 59 I HA 0.496 4.666 4.170 0.000 0.000 0.300 59 I C -1.921 174.206 176.117 0.018 0.000 0.990 59 I CA -2.681 58.636 61.300 0.028 0.000 1.283 59 I CB 0.570 38.584 38.000 0.022 0.000 1.411 59 I HN 0.230 nan 8.210 nan 0.000 0.515 60 P HA -0.060 nan 4.420 nan 0.000 0.264 60 P C 0.359 177.663 177.300 0.006 0.000 1.173 60 P CA 0.102 63.208 63.100 0.010 0.000 0.761 60 P CB 0.434 32.139 31.700 0.008 0.000 0.794 61 E N 2.356 122.559 120.200 0.005 0.000 2.347 61 E HA -0.113 4.237 4.350 0.000 0.000 0.196 61 E C 0.365 176.965 176.600 0.001 0.000 1.008 61 E CA 0.209 56.610 56.400 0.002 0.000 0.852 61 E CB -0.088 29.613 29.700 0.003 0.000 0.783 61 E HN 0.691 nan 8.360 nan 0.000 0.505 65 Q N 0.000 119.796 119.800 -0.006 0.000 0.000 65 Q HA 0.000 4.340 4.340 0.000 0.000 0.000 65 Q CA 0.000 nan 55.803 nan 0.000 0.000 65 Q CB 0.000 nan 28.738 nan 0.000 0.000 65 Q HN 0.000 nan 8.270 nan 0.000 0.000