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 2xcb_1_C DATA FIRST_RESID 48 DATA SEQUENCE RVELNAPR 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 48 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 48 R C 0.000 176.300 176.300 -0.000 0.000 0.893 48 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 48 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 49 V N 3.080 122.994 119.914 -0.000 0.000 2.583 49 V HA 0.388 4.508 4.120 -0.000 0.000 0.287 49 V C 0.315 176.409 176.094 -0.000 0.000 1.051 49 V CA -0.224 62.076 62.300 -0.000 0.000 1.010 49 V CB 1.427 33.250 31.823 -0.000 0.000 0.988 49 V HN 0.628 8.818 8.190 -0.000 0.000 0.478 50 E N 5.184 125.384 120.200 -0.000 0.000 2.089 50 E HA 0.352 4.702 4.350 -0.000 0.000 0.284 50 E C -0.907 175.693 176.600 -0.000 0.000 1.023 50 E CA -0.525 55.874 56.400 -0.000 0.000 0.819 50 E CB 0.671 30.371 29.700 -0.000 0.000 1.076 50 E HN 0.595 8.955 8.360 -0.000 0.000 0.396 51 L N 3.545 124.768 121.223 -0.000 0.000 2.418 51 L HA 0.236 4.576 4.340 -0.000 0.000 0.265 51 L C 0.526 177.396 176.870 -0.000 0.000 1.143 51 L CA -0.903 53.938 54.840 -0.000 0.000 0.809 51 L CB 0.386 42.445 42.059 -0.000 0.000 1.124 51 L HN 0.532 8.762 8.230 -0.000 0.000 0.456 52 N N 1.406 120.106 118.700 -0.000 0.000 2.412 52 N HA 0.145 4.885 4.740 -0.000 0.000 0.258 52 N C -0.052 175.458 175.510 -0.000 0.000 1.236 52 N CA 0.102 53.152 53.050 -0.000 0.000 0.882 52 N CB 0.743 39.230 38.487 -0.000 0.000 1.066 52 N HN 0.709 9.089 8.380 -0.000 0.000 0.465 53 A N 3.671 126.491 122.820 -0.000 0.000 2.462 53 A HA 0.300 4.620 4.320 -0.000 0.000 0.243 53 A C -1.018 176.566 177.584 -0.000 0.000 1.076 53 A CA -0.791 51.246 52.037 -0.000 0.000 0.773 53 A CB -0.302 18.698 19.000 -0.000 0.000 1.010 53 A HN 0.610 8.760 8.150 -0.000 0.000 0.493 54 P HA 0.175 4.595 4.420 -0.000 0.000 0.251 54 P C 0.608 177.908 177.300 -0.000 0.000 1.289 54 P CA -0.262 62.838 63.100 -0.000 0.000 0.676 54 P CB -0.264 31.436 31.700 -0.000 0.000 1.294 55 R N 0.000 120.500 120.500 -0.000 0.000 2.786 55 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 55 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 55 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 55 R HN 0.000 8.270 8.270 -0.000 0.000 0.535