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 1qwp_1_A DATA FIRST_RESID 25 DATA SEQUENCE GSNKGAIIGL M 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 25 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 25 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 25 G C 0.000 174.900 174.900 -0.000 0.000 0.946 25 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 26 S N 4.279 119.979 115.700 -0.000 0.000 2.767 26 S HA 0.134 4.604 4.470 -0.000 0.000 0.253 26 S C -0.373 174.227 174.600 -0.000 0.000 1.082 26 S CA -0.396 57.804 58.200 -0.000 0.000 1.148 26 S CB -0.650 62.550 63.200 -0.000 0.000 0.808 26 S HN 0.040 8.350 8.310 -0.000 0.000 0.466 27 N N -0.322 118.378 118.700 -0.000 0.000 2.707 27 N HA -0.332 4.408 4.740 -0.000 0.000 0.253 27 N C 0.604 176.114 175.510 -0.000 0.000 0.998 27 N CA 1.014 54.064 53.050 -0.000 0.000 0.751 27 N CB -0.654 37.833 38.487 -0.000 0.000 0.920 27 N HN -0.569 7.709 8.380 -0.000 0.102 0.539 28 K N 0.074 120.474 120.400 -0.000 0.000 2.074 28 K HA -0.336 3.984 4.320 -0.000 0.000 0.209 28 K C 1.839 178.439 176.600 -0.000 0.000 1.048 28 K CA 2.924 59.212 56.287 -0.000 0.000 0.926 28 K CB -0.695 31.805 32.500 -0.000 0.000 0.713 28 K HN 0.389 8.644 8.250 -0.000 -0.005 0.444 29 G N -2.843 105.957 108.800 -0.000 0.000 2.501 29 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.220 29 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.220 29 G C -0.070 174.830 174.900 -0.000 0.000 1.114 29 G CA 0.826 45.926 45.100 -0.000 0.000 0.757 29 G HN 0.033 8.321 8.290 -0.000 0.002 0.559 30 A N 0.046 122.866 122.820 -0.000 0.000 2.108 30 A HA 0.250 4.570 4.320 -0.000 0.000 0.206 30 A C 1.427 179.011 177.584 -0.000 0.000 1.212 30 A CA 0.448 52.485 52.037 -0.000 0.000 0.843 30 A CB 0.673 19.674 19.000 -0.000 0.000 0.902 30 A HN 0.204 8.139 8.150 -0.000 0.215 0.477 31 I N 1.598 122.168 120.570 -0.000 0.000 2.381 31 I HA -0.423 3.747 4.170 -0.000 0.000 0.255 31 I C 1.719 177.836 176.117 -0.000 0.000 1.140 31 I CA 2.237 63.537 61.300 -0.000 0.000 1.404 31 I CB -0.739 37.261 38.000 -0.000 0.000 1.075 31 I HN -0.013 8.066 8.210 -0.000 0.132 0.433 32 I N 0.464 121.034 120.570 -0.000 0.000 2.479 32 I HA -0.481 3.689 4.170 -0.000 0.000 0.258 32 I C 2.202 178.319 176.117 -0.000 0.000 1.165 32 I CA 3.374 64.674 61.300 -0.000 0.000 1.422 32 I CB -0.512 37.488 38.000 -0.000 0.000 1.087 32 I HN -0.406 7.769 8.210 -0.000 0.035 0.441 33 G N -1.293 107.507 108.800 -0.000 0.000 2.586 33 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.215 33 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.215 33 G C -0.382 174.518 174.900 -0.000 0.000 1.128 33 G CA 1.355 46.455 45.100 -0.000 0.000 0.774 33 G HN 0.572 8.694 8.290 -0.000 0.168 0.543 34 L N -3.103 118.120 121.223 -0.000 0.000 2.470 34 L HA 0.043 4.383 4.340 -0.000 0.000 0.301 34 L C -1.023 175.847 176.870 -0.000 0.000 1.276 34 L CA -0.575 54.265 54.840 -0.000 0.000 0.644 34 L CB 0.558 42.617 42.059 -0.000 0.000 0.965 34 L HN 0.512 8.534 8.230 -0.000 0.208 0.516 35 M N 0.000 119.600 119.600 -0.000 0.000 0.000 35 M HA 0.000 4.521 4.480 -0.000 -0.041 0.000 35 M CA 0.000 55.300 55.300 -0.000 0.000 0.000 35 M CB 0.000 32.600 32.600 -0.000 0.000 0.000 35 M HN 0.000 8.290 8.290 -0.000 0.000 0.000