============================================================================= 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 -6.117 0.015 -5.236 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yl8A16 CYS 2 H 0.03 0.19 -0.00 -0.55 8.50 8.18 1yl8A16 CYS 2 HA 0.05 -0.06 0.16 -0.75 4.58 3.97 1yl8A16 CYS 2 HB2 0.01 -0.12 -0.05 -0.04 2.97 2.77 1yl8A16 CYS 2 HB3 0.02 -0.01 -0.08 -0.04 2.97 2.86 1yl8A16 TYR 3 H 0.16 0.19 0.01 -0.55 8.29 8.09 1yl8A16 TYR 3 HA 0.00 0.20 0.54 -0.75 4.56 4.55 1yl8A16 TYR 3 HB2 0.00 0.02 0.05 -0.04 3.06 3.10 1yl8A16 TYR 3 HB3 0.00 0.01 0.12 -0.04 2.98 3.06 1yl8A16 TYR 3 HD2 0.00 -0.00 0.03 -0.04 7.15 7.14 1yl8A16 TYR 3 HE2 0.00 0.01 0.01 -0.04 6.85 6.83 1yl8A16 LYS 5 H -0.03 0.16 0.03 -0.55 8.42 8.02 1yl8A16 LYS 5 HA -0.02 0.01 0.21 -0.75 4.32 3.76 1yl8A16 LYS 5 HB2 -0.01 0.06 0.12 -0.04 1.87 2.00 1yl8A16 LYS 5 HB3 -0.02 -0.04 0.08 -0.04 1.79 1.77 1yl8A16 LYS 5 HG2 -0.01 -0.00 0.00 -0.04 1.46 1.41 1yl8A16 LYS 5 HG3 -0.02 -0.02 0.04 -0.04 1.46 1.42 1yl8A16 LYS 5 HD2 -0.00 -0.01 -0.31 -0.04 1.69 1.32 1yl8A16 LYS 5 HD3 -0.00 0.01 -0.17 -0.04 1.68 1.48 1yl8A16 LYS 5 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 1yl8A16 LYS 5 HE3 0.01 -0.00 -0.05 -0.04 2.99 2.91 1yl8A16 THR 6 H 0.00 0.16 -0.21 -0.55 8.28 7.68 1yl8A16 THR 6 HA 0.01 0.11 0.40 -0.75 4.39 4.16 1yl8A16 THR 6 HB 0.02 0.05 -0.03 -0.04 4.32 4.32 1yl8A16 THR 6 HG23 0.03 -0.04 -0.25 -0.04 1.22 0.93 1yl8A16 CYS 7 H 0.00 0.01 -0.27 -0.55 8.50 7.69 1yl8A16 CYS 7 HA 0.00 0.21 0.18 -0.75 4.58 4.23 1yl8A16 CYS 7 HB2 0.00 -0.00 0.19 -0.04 2.97 3.12 1yl8A16 CYS 7 HB3 0.01 0.14 0.14 -0.04 2.97 3.21 1yl8A16 THR 8 H -0.01 0.35 -0.44 -0.55 8.28 7.64 1yl8A16 THR 8 HA -0.01 0.24 0.47 -0.75 4.39 4.34 1yl8A16 THR 8 HB -0.02 0.07 0.07 -0.04 4.32 4.41 1yl8A16 THR 8 HG23 -0.01 0.00 -0.22 -0.04 1.22 0.95