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 2g56_1_C DATA FIRST_RESID 1 DATA SEQUENCE FVNQXXXXXX XVEALYLVCG ERGFF 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 4.527 4.527 -0.000 0.000 0.279 1 F C 0.000 175.800 175.800 -0.000 0.000 0.967 1 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 1 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 2 V N 2.097 122.123 119.914 0.186 0.000 2.498 2 V HA 0.279 4.399 4.120 -0.000 0.000 0.279 2 V C -0.014 176.145 176.094 0.109 0.000 1.048 2 V CA -0.511 61.827 62.300 0.064 0.000 0.967 2 V CB 0.993 32.866 31.823 0.083 0.000 0.988 2 V HN 0.727 nan 8.190 nan 0.000 0.473 3 N N 4.096 122.786 118.700 -0.017 0.000 2.483 3 N HA 0.183 4.923 4.740 -0.000 0.000 0.264 3 N C -0.390 175.165 175.510 0.075 0.000 1.197 3 N CA 0.515 53.579 53.050 0.023 0.000 0.927 3 N CB 0.519 38.985 38.487 -0.036 0.000 1.065 3 N HN 0.840 nan 8.380 nan 0.000 0.461 13 E N 2.819 123.025 120.200 0.009 0.000 2.259 13 E HA 0.925 5.275 4.350 -0.000 0.000 0.281 13 E C 0.055 176.659 176.600 0.007 0.000 1.027 13 E CA -0.119 56.286 56.400 0.009 0.000 0.838 13 E CB 1.778 31.484 29.700 0.009 0.000 1.066 13 E HN 2.662 nan 8.360 nan 0.000 0.401 14 A N 0.722 123.546 122.820 0.007 0.000 2.365 14 A HA 0.872 5.192 4.320 -0.000 0.000 0.318 14 A C -0.022 177.565 177.584 0.005 0.000 1.091 14 A CA 0.075 52.115 52.037 0.006 0.000 0.763 14 A CB 0.948 19.952 19.000 0.006 0.000 1.248 14 A HN 1.961 nan 8.150 nan 0.000 0.442 15 L N 0.358 121.583 121.223 0.004 0.000 2.289 15 L HA 0.823 5.163 4.340 -0.000 0.000 0.285 15 L C 0.237 177.109 176.870 0.003 0.000 1.049 15 L CA -0.377 54.465 54.840 0.004 0.000 0.804 15 L CB -0.416 41.645 42.059 0.003 0.000 1.195 15 L HN 1.655 nan 8.230 nan 0.000 0.428 16 Y N 0.482 120.784 120.300 0.003 0.000 2.519 16 Y HA 0.713 5.263 4.550 -0.000 0.000 0.324 16 Y C 1.481 177.382 175.900 0.002 0.000 1.214 16 Y CA -0.079 58.022 58.100 0.003 0.000 1.260 16 Y CB 1.196 39.658 38.460 0.003 0.000 1.311 16 Y HN 1.704 nan 8.280 nan 0.000 0.505 17 L N 0.373 121.598 121.223 0.002 0.000 2.127 17 L HA 0.566 4.906 4.340 -0.000 0.000 0.203 17 L C 0.926 177.797 176.870 0.001 0.000 1.080 17 L CA 1.875 56.716 54.840 0.002 0.000 0.768 17 L CB -1.369 40.691 42.059 0.001 0.000 0.924 17 L HN 2.011 nan 8.230 nan 0.000 0.444 18 V N -3.296 116.619 119.914 0.001 0.000 3.159 18 V HA 0.715 4.835 4.120 -0.000 0.000 0.308 18 V C -0.149 175.946 176.094 0.001 0.000 1.190 18 V CA -0.691 61.610 62.300 0.001 0.000 1.037 18 V CB 0.846 32.669 31.823 0.001 0.000 1.060 18 V HN 1.017 nan 8.190 nan 0.000 0.437 19 C N 1.317 120.617 119.300 0.001 0.000 2.295 19 C HA 0.837 5.297 4.460 -0.000 0.000 0.331 19 C C 1.202 176.193 174.990 0.001 0.000 1.280 19 C CA 0.481 59.499 59.018 0.001 0.000 1.746 19 C CB 0.505 28.246 27.740 0.001 0.000 2.328 19 C HN 1.471 nan 8.230 nan 0.000 0.521 20 G N 1.193 109.993 108.800 0.000 0.000 2.724 20 G HA2 0.550 4.510 3.960 -0.000 0.000 0.205 20 G HA3 0.550 4.510 3.960 -0.000 0.000 0.205 20 G C 0.413 175.313 174.900 -0.000 0.000 1.112 20 G CA 1.343 46.443 45.100 -0.000 0.000 0.793 20 G HN 1.311 nan 8.290 nan 0.000 0.526 21 E N -0.650 119.549 120.200 -0.001 0.000 2.266 21 E HA 0.783 5.133 4.350 -0.000 0.000 0.268 21 E C -0.580 176.019 176.600 -0.001 0.000 0.879 21 E CA -0.538 55.861 56.400 -0.001 0.000 0.762 21 E CB 0.830 30.529 29.700 -0.001 0.000 1.199 21 E HN 0.701 nan 8.360 nan 0.000 0.422 22 R N 0.180 120.680 120.500 -0.001 0.000 2.346 22 R HA 0.857 5.197 4.340 -0.000 0.000 0.311 22 R C 0.454 176.753 176.300 -0.001 0.000 0.983 22 R CA -0.176 55.924 56.100 -0.001 0.000 0.880 22 R CB 1.297 31.597 30.300 -0.000 0.000 1.100 22 R HN 1.468 nan 8.270 nan 0.000 0.453 23 G N -1.076 107.724 108.800 -0.001 0.000 2.524 23 G HA2 0.744 4.704 3.960 -0.000 0.000 0.310 23 G HA3 0.744 4.704 3.960 -0.000 0.000 0.310 23 G C -1.029 173.871 174.900 -0.001 0.000 1.279 23 G CA 0.011 45.111 45.100 -0.002 0.000 0.974 23 G HN 1.457 nan 8.290 nan 0.000 0.484 24 F N 0.800 120.749 119.950 -0.002 0.000 2.434 24 F HA 0.715 5.242 4.527 -0.000 0.000 0.355 24 F C 0.925 176.724 175.800 -0.002 0.000 1.115 24 F CA -1.721 56.278 58.000 -0.002 0.000 1.010 24 F CB -0.859 38.141 39.000 -0.001 0.000 1.234 24 F HN 1.344 nan 8.300 nan 0.000 0.439 25 F N 0.000 119.949 119.950 -0.002 0.000 0.000 25 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 25 F CA 0.000 57.999 58.000 -0.001 0.000 0.000 25 F CB 0.000 39.000 39.000 -0.000 0.000 0.000 25 F HN 0.000 nan 8.300 nan 0.000 0.000