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 1k2m_1_P DATA FIRST_RESID 826 DATA SEQUENCE EDIXYLD 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 826 E HA 0.000 4.359 4.350 0.016 0.000 0.291 826 E C 0.000 176.610 176.600 0.017 0.000 1.382 826 E CA 0.000 56.409 56.400 0.014 0.000 0.976 826 E CB 0.000 29.706 29.700 0.010 0.000 0.812 827 D N 0.640 121.055 120.400 0.024 0.000 2.859 827 D HA 0.604 5.257 4.640 0.021 0.000 0.223 827 D C -0.205 176.126 176.300 0.050 0.000 1.218 827 D CA -0.768 53.248 54.000 0.027 0.000 0.850 827 D CB 1.871 42.682 40.800 0.018 0.000 1.656 827 D HN 0.217 8.603 8.370 0.026 0.000 0.484 831 L N 6.266 127.508 121.223 0.032 0.000 2.375 831 L HA 0.184 4.513 4.340 -0.018 0.000 0.276 831 L C -0.522 176.382 176.870 0.056 0.000 1.162 831 L CA 0.492 55.339 54.840 0.012 0.000 0.991 831 L CB -0.383 41.668 42.059 -0.014 0.000 1.315 831 L HN 0.271 8.520 8.230 0.033 0.000 0.431 832 D N 0.000 120.453 120.400 0.089 0.000 6.856 832 D HA 0.000 4.671 4.640 0.051 0.000 0.175 832 D CA 0.000 54.044 54.000 0.074 0.000 0.868 832 D CB 0.000 40.852 40.800 0.087 0.000 0.688 832 D HN 0.000 8.440 8.370 0.117 0.000 0.683