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 1ow6_1_D DATA FIRST_RESID 2 DATA SEQUENCE TRELDELMAS LS 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 2 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 2 T C 0.000 174.700 174.700 -0.000 0.000 1.109 2 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 2 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 3 R N 1.502 122.002 120.500 -0.000 0.000 2.075 3 R HA 0.077 4.417 4.340 -0.000 0.000 0.226 3 R C 1.964 178.264 176.300 -0.000 0.000 1.114 3 R CA 1.441 57.541 56.100 -0.000 0.000 0.972 3 R CB 0.110 30.410 30.300 -0.000 0.000 0.869 3 R HN 0.471 8.741 8.270 -0.000 0.000 0.437 4 E N 0.434 120.634 120.200 -0.000 0.000 2.150 4 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 4 E C 1.857 178.457 176.600 -0.000 0.000 0.985 4 E CA 0.777 57.177 56.400 -0.000 0.000 0.814 4 E CB -0.089 29.611 29.700 -0.000 0.000 0.752 4 E HN 0.157 8.517 8.360 -0.000 0.000 0.466 5 L N 1.600 122.823 121.223 -0.000 0.000 2.201 5 L HA -0.107 4.233 4.340 -0.000 0.000 0.212 5 L C 1.354 178.224 176.870 -0.000 0.000 1.105 5 L CA 1.724 56.565 54.840 -0.000 0.000 0.775 5 L CB -0.031 42.028 42.059 -0.000 0.000 0.913 5 L HN -0.101 8.129 8.230 -0.000 0.000 0.440 6 D N -0.731 119.669 120.400 -0.000 0.000 2.289 6 D HA -0.092 4.548 4.640 -0.000 0.000 0.207 6 D C 1.933 178.233 176.300 -0.000 0.000 0.966 6 D CA 0.493 54.493 54.000 -0.000 0.000 0.868 6 D CB 0.137 40.937 40.800 -0.000 0.000 0.943 6 D HN 0.440 8.810 8.370 -0.000 0.000 0.514 7 E N 0.706 120.906 120.200 -0.000 0.000 2.118 7 E HA -0.125 4.225 4.350 -0.000 0.000 0.195 7 E C 2.378 178.978 176.600 -0.000 0.000 0.992 7 E CA 0.523 56.923 56.400 -0.000 0.000 0.804 7 E CB -0.118 29.582 29.700 -0.000 0.000 0.741 7 E HN 0.370 8.730 8.360 -0.000 0.000 0.458 8 L N 0.083 121.306 121.223 -0.000 0.000 2.023 8 L HA -0.128 4.212 4.340 -0.000 0.000 0.205 8 L C 2.590 179.460 176.870 -0.000 0.000 1.073 8 L CA 0.740 55.580 54.840 -0.000 0.000 0.745 8 L CB -0.413 41.646 42.059 -0.000 0.000 0.900 8 L HN 0.101 8.331 8.230 -0.000 0.000 0.435 9 M N -0.109 119.491 119.600 -0.000 0.000 2.213 9 M HA -0.137 4.343 4.480 -0.000 0.000 0.263 9 M C 2.407 178.707 176.300 -0.000 0.000 1.062 9 M CA 1.730 57.030 55.300 -0.000 0.000 1.105 9 M CB -1.373 31.227 32.600 -0.000 0.000 1.385 9 M HN 0.295 8.585 8.290 -0.000 0.000 0.417 10 A N -1.237 121.583 122.820 -0.000 0.000 2.119 10 A HA -0.003 4.317 4.320 -0.000 0.000 0.216 10 A C 2.394 179.978 177.584 -0.000 0.000 1.152 10 A CA 1.256 53.294 52.037 -0.000 0.000 0.708 10 A CB -0.549 18.451 19.000 -0.000 0.000 0.805 10 A HN 0.437 8.587 8.150 -0.000 0.000 0.460 11 S N -0.366 115.334 115.700 -0.000 0.000 2.453 11 S HA 0.036 4.506 4.470 -0.000 0.000 0.231 11 S C 1.374 175.974 174.600 -0.000 0.000 1.005 11 S CA 0.847 59.047 58.200 -0.000 0.000 0.949 11 S CB -0.238 62.962 63.200 -0.000 0.000 0.774 11 S HN 0.561 8.871 8.310 -0.000 0.000 0.510 12 L N 0.767 121.990 121.223 -0.000 0.000 2.607 12 L HA 0.228 4.568 4.340 -0.000 0.000 0.228 12 L C 0.477 177.347 176.870 -0.000 0.000 1.123 12 L CA -0.202 54.638 54.840 -0.000 0.000 0.890 12 L CB -0.334 41.725 42.059 -0.000 0.000 1.103 12 L HN 0.103 8.333 8.230 -0.000 0.000 0.468 13 S N 0.000 115.700 115.700 -0.000 0.000 2.498 13 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 13 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 13 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 13 S HN 0.000 8.310 8.310 -0.000 0.000 0.517