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 1nan_1_M DATA FIRST_RESID 1 DATA SEQUENCE INFDFNTI 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.160 176.117 0.071 0.000 1.063 1 I CA 0.000 61.329 61.300 0.048 0.000 1.566 1 I CB 0.000 38.023 38.000 0.038 0.000 1.214 2 N N 1.122 119.878 118.700 0.093 0.000 2.463 2 N HA 0.448 5.188 4.740 -0.001 0.000 0.270 2 N C -1.072 174.526 175.510 0.146 0.000 1.205 2 N CA -0.598 52.541 53.050 0.149 0.000 0.974 2 N CB 1.007 39.614 38.487 0.201 0.000 1.197 2 N HN 0.500 nan 8.380 nan 0.000 0.504 3 F N 1.185 121.086 119.950 -0.081 0.000 2.459 3 F HA 0.099 4.625 4.527 -0.002 0.000 0.346 3 F C 0.041 175.678 175.800 -0.272 0.000 1.128 3 F CA -0.447 57.378 58.000 -0.292 0.000 1.268 3 F CB 0.447 39.071 39.000 -0.627 0.000 1.161 3 F HN 0.397 nan 8.300 nan 0.000 0.583 4 D N 6.237 126.112 120.400 -0.874 0.000 2.352 4 D HA 0.063 4.702 4.640 -0.001 0.000 0.245 4 D C -0.508 175.163 176.300 -1.050 0.000 1.224 4 D CA 0.396 53.972 54.000 -0.706 0.000 0.879 4 D CB 0.001 40.487 40.800 -0.523 0.000 1.057 4 D HN 0.220 nan 8.370 nan 0.000 0.491 5 F N 2.053 121.740 119.950 -0.439 0.000 2.412 5 F HA 0.137 4.665 4.527 0.001 0.000 0.348 5 F C 1.453 177.151 175.800 -0.170 0.000 1.102 5 F CA -0.473 57.373 58.000 -0.257 0.000 1.196 5 F CB 0.753 39.732 39.000 -0.035 0.000 1.144 5 F HN 0.095 nan 8.300 nan 0.000 0.541 6 N N -0.041 118.695 118.700 0.059 0.000 2.476 6 N HA 0.297 5.036 4.740 -0.001 0.000 0.287 6 N C -0.315 175.261 175.510 0.111 0.000 1.262 6 N CA -0.388 52.699 53.050 0.061 0.000 0.980 6 N CB 0.738 39.247 38.487 0.038 0.000 1.163 6 N HN 0.582 nan 8.380 nan 0.000 0.592 7 T N -1.824 112.772 114.554 0.070 0.000 2.922 7 T HA 0.574 4.924 4.350 -0.001 0.000 0.285 7 T C 0.935 175.674 174.700 0.065 0.000 1.005 7 T CA -0.775 61.362 62.100 0.061 0.000 1.061 7 T CB 0.147 69.036 68.868 0.035 0.000 1.007 7 T HN 0.409 nan 8.240 nan 0.000 0.502 8 I N 0.000 120.604 120.570 0.057 0.000 2.984 8 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 8 I CA 0.000 61.331 61.300 0.051 0.000 1.566 8 I CB 0.000 38.024 38.000 0.041 0.000 1.214 8 I HN 0.000 nan 8.210 nan 0.000 0.494