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 2fys_1_D DATA FIRST_RESID 64 DATA SEQUENCE RRLQKGNLPV R 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 64 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 64 R C 0.000 176.300 176.300 -0.000 0.000 0.893 64 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 64 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 65 R N -0.072 120.428 120.500 -0.000 0.000 3.577 65 R HA -0.230 4.110 4.340 -0.000 0.000 0.589 65 R C -0.822 175.478 176.300 -0.000 0.000 0.309 65 R CA 0.439 56.539 56.100 -0.000 0.000 1.817 65 R CB -0.648 29.652 30.300 -0.000 0.000 1.018 65 R HN 0.496 8.766 8.270 -0.000 0.000 0.587 66 L N 3.469 124.692 121.223 -0.000 0.000 2.737 66 L HA 0.122 4.463 4.340 -0.000 0.000 0.288 66 L C -0.269 176.601 176.870 -0.000 0.000 1.185 66 L CA 1.377 56.217 54.840 -0.000 0.000 1.127 66 L CB -0.542 41.517 42.059 -0.000 0.000 1.432 66 L HN 0.411 8.641 8.230 -0.000 0.000 0.449 67 Q N 2.561 122.361 119.800 -0.000 0.000 2.831 67 Q HA 0.371 4.711 4.340 -0.000 0.000 0.322 67 Q C -0.666 175.334 176.000 -0.000 0.000 0.923 67 Q CA -1.130 54.673 55.803 -0.000 0.000 0.767 67 Q CB 1.640 30.378 28.738 -0.000 0.000 1.469 67 Q HN 0.222 8.492 8.270 -0.000 0.000 0.496 68 K N -0.512 119.888 120.400 -0.000 0.000 4.132 68 K HA -0.039 4.281 4.320 -0.000 0.000 0.335 68 K C -1.097 175.503 176.600 -0.000 0.000 1.113 68 K CA 0.989 57.276 56.287 -0.000 0.000 0.999 68 K CB -1.357 31.143 32.500 -0.000 0.000 1.483 68 K HN 0.925 9.175 8.250 -0.000 0.000 0.434 69 G N 1.570 110.370 108.800 -0.000 0.000 2.405 69 G HA2 0.481 4.441 3.960 -0.000 0.000 0.303 69 G HA3 0.481 4.441 3.960 -0.000 0.000 0.303 69 G C -1.764 173.136 174.900 -0.000 0.000 1.644 69 G CA -0.639 44.461 45.100 -0.000 0.000 0.899 69 G HN 0.300 8.590 8.290 -0.000 0.000 0.667 70 N N 0.019 118.719 118.700 -0.000 0.000 2.635 70 N HA 0.444 5.184 4.740 -0.000 0.000 0.260 70 N C -1.510 174.000 175.510 -0.000 0.000 1.078 70 N CA -0.482 52.568 53.050 -0.000 0.000 1.012 70 N CB 2.024 40.511 38.487 -0.000 0.000 1.677 70 N HN 0.563 8.943 8.380 -0.000 0.000 0.514 71 L N 2.392 123.615 121.223 -0.000 0.000 2.673 71 L HA 0.284 4.624 4.340 -0.000 0.000 0.255 71 L C -2.560 174.310 176.870 -0.000 0.000 1.015 71 L CA -1.048 53.792 54.840 -0.000 0.000 0.930 71 L CB 1.918 43.977 42.059 -0.000 0.000 1.185 71 L HN 0.246 8.476 8.230 -0.000 0.000 0.457 72 P HA 0.242 4.662 4.420 -0.000 0.000 0.267 72 P C -0.539 176.761 177.300 -0.000 0.000 1.209 72 P CA -0.125 62.975 63.100 -0.000 0.000 0.763 72 P CB 0.887 32.587 31.700 -0.000 0.000 0.816 73 V N 0.747 120.661 119.914 -0.000 0.000 3.105 73 V HA 0.573 4.693 4.120 -0.000 0.000 0.311 73 V C 0.379 176.473 176.094 -0.000 0.000 1.287 73 V CA -1.454 60.846 62.300 -0.000 0.000 1.066 73 V CB 1.444 33.267 31.823 -0.000 0.000 1.105 73 V HN 0.314 8.504 8.190 -0.000 0.000 0.462 74 R N 0.000 120.500 120.500 -0.000 0.000 0.000 74 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 74 R CA 0.000 56.100 56.100 -0.000 0.000 0.000 74 R CB 0.000 30.300 30.300 -0.000 0.000 0.000 74 R HN 0.000 8.270 8.270 -0.000 0.000 0.000