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 1mpa_1_P DATA FIRST_RESID 2 DATA SEQUENCE KDTNNNL 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 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 2 K C 0.000 176.600 176.600 -0.000 0.000 0.988 2 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 2 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 3 D N 1.920 122.320 120.400 -0.000 0.000 2.312 3 D HA 0.003 4.643 4.640 -0.000 0.000 0.244 3 D C 1.389 177.689 176.300 -0.000 0.000 1.328 3 D CA -0.130 53.870 54.000 -0.000 0.000 0.965 3 D CB 0.233 41.033 40.800 -0.000 0.000 1.140 3 D HN 0.333 8.594 8.370 -0.000 0.109 0.523 4 T N 0.752 115.306 114.554 -0.000 0.000 3.113 4 T HA -0.080 4.270 4.350 -0.000 0.000 0.263 4 T C -0.081 174.619 174.700 -0.000 0.000 1.143 4 T CA 1.928 64.028 62.100 -0.000 0.000 1.090 4 T CB -0.063 68.805 68.868 -0.000 0.000 0.922 4 T HN 0.065 8.305 8.240 -0.000 0.000 0.521 5 N N -0.611 118.089 118.700 -0.000 0.000 2.234 5 N HA 0.108 4.848 4.740 -0.000 0.000 0.227 5 N C -1.371 174.139 175.510 -0.000 0.000 1.151 5 N CA -0.354 52.696 53.050 -0.000 0.000 0.865 5 N CB -0.130 38.357 38.487 -0.000 0.000 1.066 5 N HN -0.092 8.230 8.380 -0.000 0.058 0.515 6 N N -1.903 116.798 118.700 -0.000 0.000 2.783 6 N HA -0.321 4.419 4.740 -0.000 0.000 0.247 6 N C -1.954 173.556 175.510 -0.000 0.000 1.089 6 N CA 1.186 54.236 53.050 -0.000 0.000 0.690 6 N CB -1.417 37.070 38.487 -0.000 0.000 0.991 6 N HN -0.068 8.135 8.380 -0.000 0.178 0.552 7 N N -1.429 117.271 118.700 -0.000 0.000 2.430 7 N HA 0.251 4.991 4.740 -0.000 0.000 0.298 7 N C -0.507 175.003 175.510 -0.000 0.000 1.130 7 N CA -0.890 52.160 53.050 -0.000 0.000 0.894 7 N CB 1.439 39.926 38.487 -0.000 0.000 1.209 7 N HN -0.302 8.142 8.380 -0.000 -0.064 0.503 8 L N 0.000 121.223 121.223 -0.000 0.000 2.949 8 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 8 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 8 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 8 L HN 0.000 8.230 8.230 -0.000 0.000 0.502