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 2ot8_1_C DATA FIRST_RESID 51 DATA SEQUENCE EKNXKRGGNR FEPYANPT 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 51 E HA 0.000 nan 4.350 nan 0.000 0.291 51 E C 0.000 176.600 176.600 -0.000 0.000 1.382 51 E CA 0.000 56.400 56.400 0.000 0.000 0.976 51 E CB 0.000 29.700 29.700 0.000 0.000 0.812 52 K N 1.181 121.581 120.400 -0.000 0.000 2.126 52 K HA 0.533 4.853 4.320 0.000 0.000 0.257 52 K C 0.056 176.656 176.600 -0.000 0.000 1.007 52 K CA -0.285 56.002 56.287 -0.000 0.000 0.928 52 K CB 0.774 33.274 32.500 -0.000 0.000 1.013 52 K HN 0.197 nan 8.250 nan 0.000 0.473 56 R N 1.370 121.868 120.500 -0.002 0.000 2.249 56 R HA 0.097 4.437 4.340 0.000 0.000 0.230 56 R C 1.121 177.419 176.300 -0.002 0.000 1.121 56 R CA 1.534 57.633 56.100 -0.002 0.000 0.997 56 R CB -0.320 29.979 30.300 -0.001 0.000 0.867 56 R HN 0.663 nan 8.270 nan 0.000 0.465 57 G N -3.436 105.363 108.800 -0.002 0.000 2.685 57 G HA2 0.519 4.479 3.960 0.000 0.000 0.298 57 G HA3 0.519 4.479 3.960 0.000 0.000 0.298 57 G C -0.275 174.623 174.900 -0.003 0.000 1.277 57 G CA -0.462 44.636 45.100 -0.002 0.000 0.986 57 G HN 0.138 nan 8.290 nan 0.000 0.487 58 G N -0.711 108.086 108.800 -0.004 0.000 4.990 58 G HA2 -0.005 3.955 3.960 0.000 0.000 0.221 58 G HA3 -0.005 3.955 3.960 0.000 0.000 0.221 58 G C 0.069 174.964 174.900 -0.007 0.000 0.986 58 G CA -0.437 44.659 45.100 -0.007 0.000 1.002 58 G HN 0.382 nan 8.290 nan 0.000 0.531 59 N N 1.125 119.826 118.700 0.000 0.000 2.466 59 N HA 0.121 4.861 4.740 0.000 0.000 0.211 59 N C 1.155 176.678 175.510 0.022 0.000 1.256 59 N CA 0.073 53.126 53.050 0.005 0.000 0.840 59 N CB 0.078 38.571 38.487 0.010 0.000 1.079 59 N HN 0.481 nan 8.380 nan 0.000 0.466 60 R N -0.136 120.377 120.500 0.022 0.000 2.801 60 R HA 0.121 4.461 4.340 0.000 0.000 0.273 60 R C -0.028 176.318 176.300 0.077 0.000 1.080 60 R CA -0.466 55.668 56.100 0.056 0.000 1.197 60 R CB 0.377 30.703 30.300 0.042 0.000 1.109 60 R HN 0.144 nan 8.270 nan 0.000 0.535 61 F N 1.085 121.015 119.950 -0.034 0.000 2.427 61 F HA 0.141 4.668 4.527 -0.000 0.000 0.352 61 F C -0.380 175.383 175.800 -0.061 0.000 1.100 61 F CA 0.092 58.070 58.000 -0.037 0.000 1.191 61 F CB 0.702 39.687 39.000 -0.024 0.000 1.128 61 F HN 0.367 nan 8.300 nan 0.000 0.533 62 E N 6.655 126.435 120.200 -0.701 0.000 2.293 62 E HA 0.265 4.615 4.350 0.000 0.000 0.270 62 E C -1.973 174.122 176.600 -0.841 0.000 0.879 62 E CA -1.740 54.281 56.400 -0.632 0.000 0.756 62 E CB 1.815 31.262 29.700 -0.422 0.000 1.208 62 E HN 0.414 nan 8.360 nan 0.000 0.428 63 P HA -0.070 nan 4.420 nan 0.000 0.218 63 P C -0.386 176.887 177.300 -0.046 0.000 1.152 63 P CA 0.928 63.892 63.100 -0.228 0.000 0.826 63 P CB 0.059 31.840 31.700 0.135 0.000 0.790 64 Y N -2.270 117.945 120.300 -0.141 0.000 2.511 64 Y HA 0.792 5.342 4.550 0.000 0.000 0.356 64 Y C -0.424 175.425 175.900 -0.084 0.000 1.002 64 Y CA -1.987 56.057 58.100 -0.092 0.000 1.127 64 Y CB -0.223 38.205 38.460 -0.055 0.000 1.137 64 Y HN -0.164 nan 8.280 nan 0.000 0.652 65 A N 1.984 124.727 122.820 -0.128 0.000 2.331 65 A HA 0.376 4.696 4.320 0.000 0.000 0.283 65 A C -0.373 177.190 177.584 -0.035 0.000 1.142 65 A CA -0.639 51.331 52.037 -0.111 0.000 0.812 65 A CB 0.437 19.353 19.000 -0.139 0.000 1.074 65 A HN 0.660 nan 8.150 nan 0.000 0.497 66 N N 2.286 120.975 118.700 -0.017 0.000 2.426 66 N HA 0.381 5.121 4.740 0.000 0.000 0.257 66 N C -1.846 173.658 175.510 -0.011 0.000 1.002 66 N CA -1.665 51.385 53.050 0.000 0.000 0.942 66 N CB 1.280 39.776 38.487 0.015 0.000 1.112 66 N HN 0.326 nan 8.380 nan 0.000 0.499 67 P HA 0.035 nan 4.420 nan 0.000 0.237 67 P C 0.426 177.721 177.300 -0.007 0.000 1.178 67 P CA 0.412 63.505 63.100 -0.012 0.000 0.766 67 P CB 0.251 31.945 31.700 -0.010 0.000 0.876 68 T N 0.000 114.552 114.554 -0.004 0.000 0.000 68 T HA 0.000 4.350 4.350 0.000 0.000 0.000 68 T CA 0.000 62.099 62.100 -0.002 0.000 0.000 68 T CB 0.000 68.868 68.868 0.001 0.000 0.000 68 T HN 0.000 nan 8.240 nan 0.000 0.000