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 1t22_1_C 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 0.000 174.628 174.600 0.046 0.000 1.055 1 S CA 0.000 58.218 58.200 0.030 0.000 1.107 1 S CB 0.000 63.217 63.200 0.029 0.000 0.593 2 L N 4.231 125.485 121.223 0.052 0.000 2.479 2 L HA 0.305 4.645 4.340 0.000 0.000 0.270 2 L C 0.620 177.574 176.870 0.141 0.000 1.236 2 L CA -0.381 54.506 54.840 0.079 0.000 0.823 2 L CB 0.302 42.392 42.059 0.053 0.000 1.098 2 L HN 0.756 nan 8.230 nan 0.000 0.500 3 Y N 1.541 121.841 120.300 -0.000 0.000 2.425 3 Y HA -0.102 4.448 4.550 -0.000 0.000 0.331 3 Y C 1.478 177.378 175.900 -0.000 0.000 1.157 3 Y CA -0.474 57.626 58.100 -0.000 0.000 1.372 3 Y CB 0.624 39.084 38.460 -0.000 0.000 1.253 3 Y HN 0.663 nan 8.280 nan 0.000 0.536 4 N N 2.757 121.526 118.700 0.115 0.000 2.120 4 N HA -0.124 4.616 4.740 0.000 0.000 0.188 4 N C -0.148 175.127 175.510 -0.392 0.000 1.024 4 N CA 1.467 54.443 53.050 -0.124 0.000 0.852 4 N CB 0.152 38.639 38.487 0.001 0.000 1.003 4 N HN 0.663 nan 8.380 nan 0.000 0.424 5 T N -0.440 113.554 114.554 -0.934 0.000 2.927 5 T HA 0.606 4.956 4.350 0.000 0.000 0.286 5 T C -0.788 173.423 174.700 -0.816 0.000 1.040 5 T CA -0.687 60.995 62.100 -0.698 0.000 1.010 5 T CB 2.495 71.105 68.868 -0.430 0.000 1.177 5 T HN -0.039 nan 8.240 nan 0.000 0.546 6 V N -0.451 119.250 119.914 -0.356 0.000 2.674 6 V HA 0.724 4.844 4.120 0.000 0.000 0.279 6 V C -0.160 175.891 176.094 -0.072 0.000 1.051 6 V CA -1.428 60.771 62.300 -0.168 0.000 0.912 6 V CB 0.605 32.363 31.823 -0.107 0.000 1.044 6 V HN 1.162 nan 8.190 nan 0.000 0.464 7 A N 3.384 126.194 122.820 -0.017 0.000 2.388 7 A HA 0.752 5.072 4.320 0.000 0.000 0.257 7 A C 0.831 178.417 177.584 0.004 0.000 1.095 7 A CA 0.364 52.401 52.037 -0.001 0.000 0.791 7 A CB 0.393 19.408 19.000 0.024 0.000 1.029 7 A HN 1.308 nan 8.150 nan 0.000 0.489 8 T N 0.978 115.531 114.554 -0.001 0.000 2.882 8 T HA 0.555 4.905 4.350 0.000 0.000 0.287 8 T C 0.484 175.188 174.700 0.007 0.000 1.014 8 T CA -0.650 61.451 62.100 0.001 0.000 1.049 8 T CB 0.267 69.133 68.868 -0.003 0.000 1.001 8 T HN 0.415 nan 8.240 nan 0.000 0.525 9 L N 0.000 121.227 121.223 0.007 0.000 2.949 9 L HA 0.000 4.340 4.340 0.000 0.000 0.249 9 L CA 0.000 54.845 54.840 0.008 0.000 0.813 9 L CB 0.000 42.063 42.059 0.007 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502