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 1mi5_1_C DATA FIRST_RESID 1 DATA SEQUENCE FLRGRAYGL 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.804 175.800 0.006 0.000 0.967 1 F CA 0.000 58.003 58.000 0.005 0.000 1.383 1 F CB 0.000 39.003 39.000 0.005 0.000 1.145 2 L N 4.626 125.778 121.223 -0.118 0.000 2.554 2 L HA 0.047 4.387 4.340 0.000 0.000 0.293 2 L C 0.633 177.570 176.870 0.112 0.000 1.252 2 L CA 0.489 55.311 54.840 -0.029 0.000 0.862 2 L CB 0.280 42.265 42.059 -0.125 0.000 1.113 2 L HN 0.657 nan 8.230 nan 0.000 0.510 3 R N 1.627 122.180 120.500 0.087 0.000 2.410 3 R HA 0.378 4.718 4.340 0.000 0.000 0.288 3 R C 0.002 176.350 176.300 0.081 0.000 1.051 3 R CA -0.238 55.924 56.100 0.104 0.000 1.021 3 R CB 1.224 31.570 30.300 0.076 0.000 1.032 3 R HN 0.673 nan 8.270 nan 0.000 0.481 4 G N 4.846 113.703 108.800 0.094 0.000 2.696 4 G HA2 0.191 4.152 3.960 0.000 0.000 0.329 4 G HA3 0.191 4.152 3.960 0.000 0.000 0.329 4 G C -0.578 174.363 174.900 0.068 0.000 0.973 4 G CA -0.888 44.255 45.100 0.071 0.000 1.257 4 G HN 0.720 nan 8.290 nan 0.000 0.456 5 R N 1.397 121.932 120.500 0.057 0.000 2.308 5 R HA 0.668 5.009 4.340 0.000 0.000 0.305 5 R C 0.533 176.858 176.300 0.041 0.000 1.053 5 R CA -0.220 55.925 56.100 0.074 0.000 0.957 5 R CB 1.775 32.116 30.300 0.068 0.000 1.022 5 R HN 0.203 nan 8.270 nan 0.000 0.461 6 A N 3.011 125.852 122.820 0.036 0.000 2.141 6 A HA 0.180 4.500 4.320 0.000 0.000 0.201 6 A C -0.377 177.090 177.584 -0.195 0.000 1.344 6 A CA -0.309 51.661 52.037 -0.111 0.000 0.971 6 A CB 0.189 19.061 19.000 -0.214 0.000 1.035 6 A HN 0.676 nan 8.150 nan 0.000 0.480 7 Y N 1.416 121.720 120.300 0.008 0.000 2.539 7 Y HA 0.463 5.013 4.550 0.000 0.000 0.352 7 Y C 1.311 177.214 175.900 0.005 0.000 1.004 7 Y CA -0.177 57.927 58.100 0.006 0.000 1.278 7 Y CB 0.496 38.960 38.460 0.006 0.000 1.136 7 Y HN 0.239 nan 8.280 nan 0.000 0.528 8 G N 3.046 111.901 108.800 0.091 0.000 2.572 8 G HA2 0.365 4.325 3.960 0.000 0.000 0.261 8 G HA3 0.365 4.325 3.960 0.000 0.000 0.261 8 G C -0.223 174.722 174.900 0.076 0.000 1.197 8 G CA -0.631 44.507 45.100 0.063 0.000 0.870 8 G HN 0.431 nan 8.290 nan 0.000 0.548 9 L N 0.000 121.254 121.223 0.051 0.000 2.949 9 L HA 0.000 4.340 4.340 0.000 0.000 0.249 9 L CA 0.000 54.865 54.840 0.042 0.000 0.813 9 L CB 0.000 42.076 42.059 0.029 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502