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 2v2w_1_F DATA FIRST_RESID 1 DATA SEQUENCE SLYNTVATL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.629 174.600 0.048 0.000 1.055 1 S CA 0.000 58.218 58.200 0.031 0.000 1.107 1 S CB 0.000 63.218 63.200 0.030 0.000 0.593 2 L N 4.556 125.809 121.223 0.049 0.000 2.483 2 L HA 0.286 4.626 4.340 -0.000 0.000 0.275 2 L C 0.570 177.514 176.870 0.124 0.000 1.220 2 L CA -0.323 54.562 54.840 0.074 0.000 0.833 2 L CB 0.306 42.394 42.059 0.049 0.000 1.102 2 L HN 0.792 nan 8.230 nan 0.000 0.490 3 Y N 1.813 122.113 120.300 -0.000 0.000 2.497 3 Y HA -0.128 4.422 4.550 -0.000 0.000 0.334 3 Y C 1.095 176.995 175.900 -0.000 0.000 1.199 3 Y CA -0.073 58.027 58.100 -0.000 0.000 1.425 3 Y CB 0.598 39.058 38.460 -0.000 0.000 1.291 3 Y HN 0.649 nan 8.280 nan 0.000 0.562 4 N N 1.746 120.228 118.700 -0.364 0.000 2.282 4 N HA -0.033 4.707 4.740 -0.000 0.000 0.185 4 N C -0.126 175.094 175.510 -0.483 0.000 1.099 4 N CA 0.562 53.420 53.050 -0.321 0.000 0.878 4 N CB 0.534 38.935 38.487 -0.144 0.000 0.993 4 N HN 0.584 nan 8.380 nan 0.000 0.481 5 T N 0.530 114.485 114.554 -0.998 0.000 3.630 5 T HA 0.284 4.634 4.350 -0.000 0.000 0.238 5 T C -0.754 173.589 174.700 -0.596 0.000 1.195 5 T CA -0.423 61.289 62.100 -0.646 0.000 1.433 5 T CB -0.760 67.903 68.868 -0.342 0.000 0.940 5 T HN -0.196 nan 8.240 nan 0.000 0.641 6 V N 2.738 122.393 119.914 -0.432 0.000 2.788 6 V HA 0.494 4.614 4.120 -0.000 0.000 0.307 6 V C 1.009 177.086 176.094 -0.028 0.000 1.069 6 V CA 0.301 62.565 62.300 -0.061 0.000 1.173 6 V CB 0.396 32.211 31.823 -0.014 0.000 0.925 6 V HN 0.833 nan 8.190 nan 0.000 0.492 7 A N 3.689 126.531 122.820 0.037 0.000 2.354 7 A HA 0.836 5.156 4.320 -0.000 0.000 0.321 7 A C 0.170 177.768 177.584 0.024 0.000 1.125 7 A CA -0.145 51.906 52.037 0.023 0.000 0.799 7 A CB 1.528 20.549 19.000 0.037 0.000 1.293 7 A HN 0.959 nan 8.150 nan 0.000 0.452 8 T N -0.263 114.300 114.554 0.014 0.000 2.918 8 T HA 0.617 4.967 4.350 -0.000 0.000 0.283 8 T C 0.354 175.063 174.700 0.015 0.000 1.001 8 T CA -0.540 61.567 62.100 0.013 0.000 1.041 8 T CB 0.165 69.037 68.868 0.006 0.000 1.028 8 T HN 0.453 nan 8.240 nan 0.000 0.511 9 L N 0.000 121.231 121.223 0.013 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 9 L CA 0.000 54.847 54.840 0.012 0.000 0.813 9 L CB 0.000 42.066 42.059 0.011 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502