============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. TYR 2 0.840 -6.237 -0.188 -5.321 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yl8A5 CYS 2 H 0.05 0.18 -0.14 -0.55 8.50 8.04 1yl8A5 CYS 2 HA 0.05 -0.05 0.13 -0.75 4.58 3.96 1yl8A5 CYS 2 HB2 0.01 0.04 0.04 -0.04 2.97 3.02 1yl8A5 CYS 2 HB3 0.02 -0.20 -0.04 -0.04 2.97 2.69 1yl8A5 TYR 3 H 0.16 0.20 0.00 -0.55 8.29 8.10 1yl8A5 TYR 3 HA 0.00 0.18 0.43 -0.75 4.56 4.42 1yl8A5 TYR 3 HB2 0.00 0.01 0.06 -0.04 3.06 3.09 1yl8A5 TYR 3 HB3 0.00 0.02 0.12 -0.04 2.98 3.07 1yl8A5 TYR 3 HD2 0.00 -0.01 0.03 -0.04 7.15 7.13 1yl8A5 TYR 3 HE2 0.00 0.01 0.01 -0.04 6.85 6.83 1yl8A5 LYS 5 H -0.00 0.16 0.06 -0.55 8.42 8.08 1yl8A5 LYS 5 HA -0.01 0.01 0.22 -0.75 4.32 3.79 1yl8A5 LYS 5 HB2 -0.01 0.15 0.10 -0.04 1.87 2.08 1yl8A5 LYS 5 HB3 -0.01 -0.04 0.08 -0.04 1.79 1.78 1yl8A5 LYS 5 HG2 0.00 0.02 -0.16 -0.04 1.46 1.28 1yl8A5 LYS 5 HG3 0.00 -0.01 -0.02 -0.04 1.46 1.39 1yl8A5 LYS 5 HD2 0.01 -0.06 -0.08 -0.04 1.69 1.52 1yl8A5 LYS 5 HD3 0.01 0.01 -0.13 -0.04 1.68 1.52 1yl8A5 LYS 5 HE2 0.00 -0.00 0.02 -0.04 2.99 2.97 1yl8A5 LYS 5 HE3 0.01 -0.00 0.03 -0.04 2.99 2.99 1yl8A5 THR 6 H 0.01 0.20 -0.24 -0.55 8.28 7.70 1yl8A5 THR 6 HA 0.01 0.08 0.25 -0.75 4.39 3.97 1yl8A5 THR 6 HB 0.03 0.04 -0.06 -0.04 4.32 4.29 1yl8A5 THR 6 HG23 0.03 -0.01 -0.17 -0.04 1.22 1.03 1yl8A5 CYS 7 H 0.01 -0.01 -0.41 -0.55 8.50 7.53 1yl8A5 CYS 7 HA 0.00 0.21 0.45 -0.75 4.58 4.49 1yl8A5 CYS 7 HB2 0.00 0.02 0.18 -0.04 2.97 3.14 1yl8A5 CYS 7 HB3 0.01 0.02 -0.14 -0.04 2.97 2.82 1yl8A5 THR 8 H -0.00 0.40 -0.39 -0.55 8.28 7.74 1yl8A5 THR 8 HA -0.01 0.26 0.68 -0.75 4.39 4.57 1yl8A5 THR 8 HB -0.02 0.06 0.02 -0.04 4.32 4.35 1yl8A5 THR 8 HG23 -0.01 -0.00 -0.23 -0.04 1.22 0.94