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 1irs_1_B DATA FIRST_RESID 489 DATA SEQUENCE LVIAGNPAXR S 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 489 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 489 L C 0.000 176.870 176.870 -0.000 0.000 1.165 489 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 489 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 490 V N 2.771 122.685 119.914 -0.000 0.000 2.475 490 V HA -0.075 4.045 4.120 -0.000 0.000 0.292 490 V C -0.497 175.597 176.094 -0.000 0.000 1.003 490 V CA 0.753 63.053 62.300 -0.000 0.000 1.120 490 V CB -0.094 31.729 31.823 -0.000 0.000 0.937 490 V HN -0.136 8.054 8.190 -0.000 0.000 0.476 491 I N 4.616 125.186 120.570 -0.000 0.000 2.892 491 I HA 0.341 4.511 4.170 -0.000 0.000 0.306 491 I C -1.258 174.859 176.117 -0.000 0.000 1.078 491 I CA -0.221 61.079 61.300 -0.000 0.000 1.032 491 I CB 2.644 40.644 38.000 -0.000 0.000 1.229 491 I HN -0.008 8.202 8.210 -0.000 0.000 0.435 492 A N 5.449 128.269 122.820 -0.000 0.000 2.475 492 A HA 0.516 4.836 4.320 -0.000 0.000 0.281 492 A C -1.736 175.848 177.584 -0.000 0.000 1.263 492 A CA -0.329 51.708 52.037 -0.000 0.000 0.776 492 A CB 1.598 20.598 19.000 -0.000 0.000 1.347 492 A HN 0.226 8.376 8.150 -0.000 0.000 0.443 493 G N -1.935 106.865 108.800 -0.000 0.000 2.658 493 G HA2 0.106 4.066 3.960 -0.000 0.000 0.292 493 G HA3 0.106 4.066 3.960 -0.000 0.000 0.292 493 G C -1.639 173.261 174.900 -0.000 0.000 1.320 493 G CA -0.170 44.929 45.100 -0.000 0.000 0.933 493 G HN -0.096 8.194 8.290 -0.000 0.000 0.476 494 N N 0.833 119.533 118.700 -0.000 0.000 2.469 494 N HA 0.423 5.163 4.740 -0.000 0.000 0.253 494 N C -0.025 175.485 175.510 -0.000 0.000 0.970 494 N CA -2.115 50.935 53.050 -0.000 0.000 0.940 494 N CB 1.448 39.935 38.487 -0.000 0.000 1.128 494 N HN 0.054 8.434 8.380 -0.000 0.000 0.503 495 P HA 0.015 4.435 4.420 -0.000 0.000 0.218 495 P C -0.220 177.080 177.300 -0.000 0.000 1.152 495 P CA 0.254 63.354 63.100 -0.000 0.000 0.826 495 P CB 0.414 32.114 31.700 -0.000 0.000 0.790 499 S N 0.000 115.700 115.700 -0.000 0.000 0.000 499 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 499 S CA 0.000 58.200 58.200 -0.000 0.000 0.000 499 S CB 0.000 63.200 63.200 -0.000 0.000 0.000 499 S HN 0.000 8.310 8.310 -0.000 0.000 0.000