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_D DATA FIRST_RESID 1 DATA SEQUENCE FVNQXXXXXH LVEALYLVCG ERGF 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 1.781 121.793 119.914 0.163 0.000 2.481 2 V HA 0.510 4.630 4.120 0.000 0.000 0.286 2 V C -0.348 175.801 176.094 0.092 0.000 1.042 2 V CA -0.429 61.894 62.300 0.037 0.000 0.928 2 V CB 1.280 33.132 31.823 0.048 0.000 0.986 2 V HN 0.905 nan 8.190 nan 0.000 0.462 3 N N 4.844 123.530 118.700 -0.024 0.000 2.434 3 N HA 0.225 4.965 4.740 0.000 0.000 0.268 3 N C -0.319 175.226 175.510 0.059 0.000 1.256 3 N CA 0.591 53.650 53.050 0.016 0.000 0.914 3 N CB 0.352 38.816 38.487 -0.037 0.000 1.088 3 N HN 0.927 nan 8.380 nan 0.000 0.478 11 L N 1.161 122.396 121.223 0.020 0.000 2.346 11 L HA 1.007 5.347 4.340 0.000 0.000 0.274 11 L C 1.076 177.954 176.870 0.013 0.000 1.007 11 L CA -0.790 54.061 54.840 0.019 0.000 0.818 11 L CB 0.539 42.614 42.059 0.025 0.000 1.284 11 L HN 1.675 nan 8.230 nan 0.000 0.424 12 V N 1.152 121.073 119.914 0.010 0.000 2.584 12 V HA 0.463 4.583 4.120 0.000 0.000 0.303 12 V C 0.652 176.752 176.094 0.010 0.000 1.035 12 V CA 0.777 63.082 62.300 0.008 0.000 1.172 12 V CB -0.635 31.192 31.823 0.007 0.000 0.896 12 V HN 1.683 nan 8.190 nan 0.000 0.486 13 E N 4.202 124.407 120.200 0.008 0.000 2.229 13 E HA 0.745 5.095 4.350 0.000 0.000 0.283 13 E C 0.056 176.660 176.600 0.007 0.000 1.030 13 E CA -0.226 56.179 56.400 0.008 0.000 0.836 13 E CB 1.381 31.085 29.700 0.008 0.000 1.068 13 E HN 2.333 nan 8.360 nan 0.000 0.401 14 A N 0.730 123.554 122.820 0.007 0.000 2.337 14 A HA 0.879 5.199 4.320 0.000 0.000 0.331 14 A C 0.116 177.703 177.584 0.005 0.000 1.137 14 A CA 0.084 52.124 52.037 0.006 0.000 0.807 14 A CB 0.933 19.937 19.000 0.006 0.000 1.250 14 A HN 1.964 nan 8.150 nan 0.000 0.468 15 L N 0.237 121.462 121.223 0.004 0.000 2.275 15 L HA 0.749 5.089 4.340 0.000 0.000 0.288 15 L C 0.236 177.108 176.870 0.003 0.000 1.046 15 L CA -0.324 54.518 54.840 0.004 0.000 0.805 15 L CB -0.665 41.396 42.059 0.003 0.000 1.193 15 L HN 1.589 nan 8.230 nan 0.000 0.426 16 Y N 0.721 121.023 120.300 0.003 0.000 2.519 16 Y HA 0.722 5.272 4.550 0.000 0.000 0.324 16 Y C 1.494 177.396 175.900 0.002 0.000 1.214 16 Y CA -0.093 58.008 58.100 0.003 0.000 1.260 16 Y CB 1.160 39.621 38.460 0.003 0.000 1.311 16 Y HN 1.642 nan 8.280 nan 0.000 0.505 17 L N 0.448 121.672 121.223 0.002 0.000 2.049 17 L HA 0.525 4.865 4.340 0.000 0.000 0.203 17 L C 1.015 177.886 176.870 0.001 0.000 1.074 17 L CA 2.034 56.875 54.840 0.002 0.000 0.749 17 L CB -1.409 40.651 42.059 0.001 0.000 0.907 17 L HN 1.963 nan 8.230 nan 0.000 0.439 18 V N -3.188 116.727 119.914 0.001 0.000 3.102 18 V HA 0.687 4.807 4.120 0.000 0.000 0.312 18 V C 0.320 176.415 176.094 0.001 0.000 1.135 18 V CA -0.796 61.504 62.300 0.001 0.000 1.022 18 V CB 0.730 32.553 31.823 0.001 0.000 1.056 18 V HN 1.032 nan 8.190 nan 0.000 0.436 19 C N 2.055 121.355 119.300 0.001 0.000 2.566 19 C HA 0.654 5.114 4.460 0.000 0.000 0.393 19 C C 1.219 176.209 174.990 0.001 0.000 1.309 19 C CA 0.208 59.227 59.018 0.001 0.000 1.801 19 C CB -0.755 26.986 27.740 0.001 0.000 2.493 19 C HN 1.729 nan 8.230 nan 0.000 0.575 20 G N 4.268 113.069 108.800 0.001 0.000 2.305 20 G HA2 0.554 4.514 3.960 0.000 0.000 0.281 20 G HA3 0.554 4.514 3.960 0.000 0.000 0.281 20 G C 0.546 175.447 174.900 0.000 0.000 1.085 20 G CA 0.950 46.050 45.100 0.000 0.000 1.211 20 G HN 1.540 nan 8.290 nan 0.000 0.421 21 E N 1.264 121.464 120.200 -0.000 0.000 3.056 21 E HA 0.364 4.714 4.350 0.000 0.000 0.264 21 E C 1.128 177.728 176.600 -0.001 0.000 0.899 21 E CA 0.545 56.944 56.400 -0.000 0.000 0.966 21 E CB -0.688 29.012 29.700 -0.000 0.000 0.913 21 E HN 1.587 nan 8.360 nan 0.000 0.522 22 R N 0.871 121.371 120.500 -0.000 0.000 2.489 22 R HA 0.411 4.751 4.340 0.000 0.000 0.287 22 R C 0.879 177.178 176.300 -0.001 0.000 0.902 22 R CA 0.948 57.047 56.100 -0.001 0.000 1.136 22 R CB -0.563 29.737 30.300 -0.000 0.000 0.872 22 R HN 2.106 nan 8.270 nan 0.000 0.421 23 G N -1.243 107.556 108.800 -0.001 0.000 2.703 23 G HA2 0.767 4.727 3.960 0.000 0.000 0.294 23 G HA3 0.767 4.727 3.960 0.000 0.000 0.294 23 G C -0.305 174.594 174.900 -0.001 0.000 1.451 23 G CA -0.187 44.912 45.100 -0.001 0.000 0.869 23 G HN 1.563 nan 8.290 nan 0.000 0.516 24 F N 0.000 119.949 119.950 -0.001 0.000 2.286 24 F HA 0.000 4.527 4.527 0.000 0.000 0.279 24 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 24 F CB 0.000 38.999 39.000 -0.001 0.000 1.145 24 F HN 0.000 nan 8.300 nan 0.000 0.574