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 3giv_1_C DATA FIRST_RESID 1 DATA SEQUENCE SLFNTVATLY 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 0.000 174.634 174.600 0.056 0.000 1.055 1 S CA 0.000 58.222 58.200 0.036 0.000 1.107 1 S CB 0.000 63.220 63.200 0.034 0.000 0.593 2 L N 4.154 125.413 121.223 0.061 0.000 2.467 2 L HA 0.398 4.738 4.340 0.001 0.000 0.270 2 L C 0.727 177.690 176.870 0.155 0.000 1.205 2 L CA -0.366 54.530 54.840 0.094 0.000 0.828 2 L CB 0.276 42.376 42.059 0.067 0.000 1.101 2 L HN 0.756 nan 8.230 nan 0.000 0.479 3 F N 1.931 121.882 119.950 0.002 0.000 2.572 3 F HA -0.092 4.435 4.527 0.000 0.000 0.370 3 F C 1.475 177.276 175.800 0.002 0.000 1.103 3 F CA 0.203 58.204 58.000 0.002 0.000 1.286 3 F CB 0.354 39.355 39.000 0.002 0.000 1.105 3 F HN 0.609 nan 8.300 nan 0.000 0.583 4 N N 2.354 120.847 118.700 -0.344 0.000 2.392 4 N HA -0.081 4.660 4.740 0.001 0.000 0.177 4 N C 0.162 175.364 175.510 -0.514 0.000 1.066 4 N CA 0.462 53.315 53.050 -0.327 0.000 0.895 4 N CB 0.341 38.727 38.487 -0.169 0.000 0.988 4 N HN 0.570 nan 8.380 nan 0.000 0.457 5 T N 0.828 114.733 114.554 -1.081 0.000 3.542 5 T HA 0.160 4.511 4.350 0.001 0.000 0.276 5 T C -1.109 173.178 174.700 -0.689 0.000 1.412 5 T CA -0.271 61.381 62.100 -0.746 0.000 1.664 5 T CB -0.073 68.518 68.868 -0.462 0.000 0.863 5 T HN -0.113 nan 8.240 nan 0.000 0.661 6 V N 3.775 123.455 119.914 -0.390 0.000 2.470 6 V HA 0.741 4.862 4.120 0.001 0.000 0.276 6 V C 0.506 176.601 176.094 0.003 0.000 1.040 6 V CA -0.060 62.220 62.300 -0.033 0.000 1.008 6 V CB 0.104 31.956 31.823 0.049 0.000 0.990 6 V HN 0.832 nan 8.190 nan 0.000 0.477 7 A N 5.174 128.033 122.820 0.066 0.000 2.303 7 A HA 0.757 5.077 4.320 0.001 0.000 0.317 7 A C 0.487 178.102 177.584 0.051 0.000 1.149 7 A CA -0.032 52.032 52.037 0.044 0.000 0.822 7 A CB 0.834 19.864 19.000 0.050 0.000 1.131 7 A HN 1.059 nan 8.150 nan 0.000 0.493 8 T N 0.316 114.898 114.554 0.046 0.000 2.813 8 T HA 0.350 4.701 4.350 0.001 0.000 0.297 8 T C 1.251 175.989 174.700 0.064 0.000 1.036 8 T CA -0.347 61.790 62.100 0.063 0.000 1.044 8 T CB 0.232 69.153 68.868 0.089 0.000 0.993 8 T HN 0.393 nan 8.240 nan 0.000 0.535 9 L N -0.162 121.108 121.223 0.077 0.000 2.017 9 L HA 0.069 4.410 4.340 0.001 0.000 0.208 9 L C 1.581 178.505 176.870 0.090 0.000 1.073 9 L CA 1.076 55.960 54.840 0.073 0.000 0.745 9 L CB -0.635 41.468 42.059 0.074 0.000 0.894 9 L HN 0.666 nan 8.230 nan 0.000 0.432 10 Y N 0.000 120.306 120.300 0.010 0.000 2.660 10 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 10 Y CA 0.000 58.105 58.100 0.008 0.000 1.940 10 Y CB 0.000 38.463 38.460 0.006 0.000 1.050 10 Y HN 0.000 nan 8.280 nan 0.000 0.758