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 1ox9_1_M DATA FIRST_RESID 1 DATA SEQUENCE AANDENYA 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.006 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.002 19.000 0.004 0.000 0.831 2 A N 0.436 123.259 122.820 0.005 0.000 1.898 2 A HA 0.081 4.401 4.320 0.000 0.000 0.216 2 A C 0.985 178.576 177.584 0.011 0.000 1.181 2 A CA 1.754 53.794 52.037 0.007 0.000 0.620 2 A CB -0.799 18.203 19.000 0.004 0.000 0.819 2 A HN 1.246 nan 8.150 nan 0.000 0.442 3 N N 0.886 119.593 118.700 0.012 0.000 2.463 3 N HA 0.149 4.889 4.740 0.000 0.000 0.270 3 N C -1.276 174.250 175.510 0.027 0.000 1.205 3 N CA -0.486 52.576 53.050 0.021 0.000 0.974 3 N CB 0.413 38.911 38.487 0.017 0.000 1.197 3 N HN 0.145 nan 8.380 nan 0.000 0.504 4 D N 0.119 120.544 120.400 0.041 0.000 2.360 4 D HA 0.039 4.679 4.640 0.000 0.000 0.242 4 D C 1.089 177.415 176.300 0.044 0.000 1.184 4 D CA -0.221 53.803 54.000 0.041 0.000 0.930 4 D CB 0.900 41.727 40.800 0.046 0.000 1.161 4 D HN 0.489 nan 8.370 nan 0.000 0.447 5 E N 0.131 120.352 120.200 0.035 0.000 2.204 5 E HA -0.044 4.306 4.350 0.000 0.000 0.194 5 E C -0.086 176.543 176.600 0.047 0.000 0.989 5 E CA 0.894 57.314 56.400 0.033 0.000 0.824 5 E CB 0.138 29.852 29.700 0.023 0.000 0.756 5 E HN 0.350 nan 8.360 nan 0.000 0.477 6 N N -0.087 118.648 118.700 0.058 0.000 2.352 6 N HA 0.040 4.780 4.740 0.000 0.000 0.291 6 N C -0.905 174.673 175.510 0.114 0.000 1.040 6 N CA -0.332 52.762 53.050 0.072 0.000 0.864 6 N CB 1.358 39.867 38.487 0.037 0.000 1.440 6 N HN -0.009 nan 8.380 nan 0.000 0.483 7 Y N 1.924 122.224 120.300 -0.000 0.000 2.645 7 Y HA 0.391 4.941 4.550 -0.000 0.000 0.307 7 Y C 0.673 176.573 175.900 -0.000 0.000 1.151 7 Y CA -0.639 57.461 58.100 -0.000 0.000 1.291 7 Y CB -0.469 37.991 38.460 -0.000 0.000 1.135 7 Y HN 0.619 nan 8.280 nan 0.000 0.523 8 A N 0.000 122.786 122.820 -0.057 0.000 2.254 8 A HA 0.000 4.320 4.320 0.000 0.000 0.244 8 A CA 0.000 51.983 52.037 -0.091 0.000 0.836 8 A CB 0.000 18.980 19.000 -0.034 0.000 0.831 8 A HN 0.000 nan 8.150 nan 0.000 0.486