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 3l3h_1_C DATA FIRST_RESID 1 DATA SEQUENCE SSLENARAYV 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 0.000 174.601 174.600 0.002 0.000 1.055 1 S CA 0.000 58.201 58.200 0.001 0.000 1.107 1 S CB 0.000 63.201 63.200 0.001 0.000 0.593 2 S N 1.675 117.376 115.700 0.002 0.000 2.593 2 S HA 0.569 5.039 4.470 -0.000 0.000 0.269 2 S C 0.006 174.608 174.600 0.002 0.000 1.334 2 S CA -0.703 57.499 58.200 0.003 0.000 1.015 2 S CB 0.424 63.626 63.200 0.004 0.000 0.912 2 S HN 1.640 nan 8.310 nan 0.000 0.541 3 L N 0.741 121.965 121.223 0.003 0.000 2.312 3 L HA 0.496 4.836 4.340 -0.000 0.000 0.281 3 L C -0.267 176.605 176.870 0.002 0.000 1.070 3 L CA -0.043 54.797 54.840 0.001 0.000 0.805 3 L CB 0.796 42.855 42.059 0.001 0.000 1.174 3 L HN 0.747 nan 8.230 nan 0.000 0.434 4 E N 3.864 124.064 120.200 -0.000 0.000 2.115 4 E HA 0.204 4.554 4.350 -0.000 0.000 0.282 4 E C -0.672 175.924 176.600 -0.007 0.000 0.987 4 E CA -0.677 55.723 56.400 -0.001 0.000 0.797 4 E CB 0.597 30.296 29.700 -0.002 0.000 1.086 4 E HN 0.619 nan 8.360 nan 0.000 0.397 5 N N 1.460 120.157 118.700 -0.004 0.000 2.374 5 N HA 0.012 4.752 4.740 -0.000 0.000 0.241 5 N C -0.145 175.341 175.510 -0.041 0.000 1.262 5 N CA 0.063 53.105 53.050 -0.013 0.000 0.880 5 N CB 0.531 39.020 38.487 0.003 0.000 1.105 5 N HN 0.538 nan 8.380 nan 0.000 0.438 6 A N 1.597 124.385 122.820 -0.053 0.000 2.547 6 A HA -0.008 4.312 4.320 -0.000 0.000 0.233 6 A C 1.249 178.742 177.584 -0.152 0.000 1.067 6 A CA 0.086 52.075 52.037 -0.082 0.000 0.763 6 A CB 0.192 19.150 19.000 -0.071 0.000 1.007 6 A HN 0.670 nan 8.150 nan 0.000 0.506 7 R N 0.668 121.067 120.500 -0.169 0.000 2.293 7 R HA 0.039 4.379 4.340 -0.000 0.000 0.219 7 R C 0.856 176.869 176.300 -0.479 0.000 1.091 7 R CA 1.119 57.058 56.100 -0.269 0.000 1.004 7 R CB -0.487 29.711 30.300 -0.170 0.000 0.865 7 R HN 0.735 nan 8.270 nan 0.000 0.469 8 A N 0.149 122.764 122.820 -0.342 0.000 2.320 8 A HA 0.400 4.720 4.320 -0.000 0.000 0.287 8 A C -0.799 176.595 177.584 -0.317 0.000 1.181 8 A CA -0.535 51.308 52.037 -0.322 0.000 0.831 8 A CB 0.096 19.014 19.000 -0.136 0.000 1.102 8 A HN 0.140 nan 8.150 nan 0.000 0.513 9 Y N 1.367 121.667 120.300 -0.000 0.000 2.282 9 Y HA 0.383 4.933 4.550 -0.000 0.000 0.335 9 Y C 1.366 177.266 175.900 -0.000 0.000 1.335 9 Y CA -0.199 57.901 58.100 -0.000 0.000 1.529 9 Y CB 0.085 38.545 38.460 -0.000 0.000 1.429 9 Y HN 0.695 nan 8.280 nan 0.000 0.563 10 V N 0.000 120.022 119.914 0.181 0.000 2.409 10 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 10 V CA 0.000 62.355 62.300 0.093 0.000 1.235 10 V CB 0.000 31.862 31.823 0.065 0.000 1.184 10 V HN 0.000 nan 8.190 nan 0.000 0.556