============================================================================= 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 -6.503 -0.713 -4.987 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yl8A11 CYS 2 H 0.01 0.19 -0.08 -0.55 8.50 8.07 1yl8A11 CYS 2 HA 0.05 -0.06 0.13 -0.75 4.58 3.94 1yl8A11 CYS 2 HB2 0.01 0.06 0.02 -0.04 2.97 3.02 1yl8A11 CYS 2 HB3 0.02 -0.20 -0.07 -0.04 2.97 2.68 1yl8A11 TYR 3 H 0.16 0.20 -0.00 -0.55 8.29 8.09 1yl8A11 TYR 3 HA 0.00 0.20 0.48 -0.75 4.56 4.49 1yl8A11 TYR 3 HB2 0.00 0.02 0.05 -0.04 3.06 3.09 1yl8A11 TYR 3 HB3 0.00 0.01 0.11 -0.04 2.98 3.06 1yl8A11 TYR 3 HD2 0.00 -0.01 0.04 -0.04 7.15 7.14 1yl8A11 TYR 3 HE2 0.00 0.01 0.01 -0.04 6.85 6.83 1yl8A11 LYS 5 H 0.04 0.20 0.06 -0.55 8.42 8.16 1yl8A11 LYS 5 HA 0.02 -0.12 0.23 -0.75 4.32 3.69 1yl8A11 LYS 5 HB2 0.01 -0.01 0.11 -0.04 1.87 1.94 1yl8A11 LYS 5 HB3 0.02 0.05 0.08 -0.04 1.79 1.90 1yl8A11 LYS 5 HG2 0.01 -0.00 -0.12 -0.04 1.46 1.31 1yl8A11 LYS 5 HG3 0.01 0.04 -0.01 -0.04 1.46 1.46 1yl8A11 LYS 5 HD2 0.02 -0.05 -0.09 -0.04 1.69 1.53 1yl8A11 LYS 5 HD3 0.01 0.03 -0.11 -0.04 1.68 1.56 1yl8A11 LYS 5 HE2 0.02 -0.00 0.03 -0.04 2.99 3.00 1yl8A11 LYS 5 HE3 0.02 0.02 0.03 -0.04 2.99 3.01 1yl8A11 THR 6 H 0.03 0.23 -0.17 -0.55 8.28 7.82 1yl8A11 THR 6 HA 0.02 0.10 0.24 -0.75 4.39 3.99 1yl8A11 THR 6 HB 0.03 0.04 -0.04 -0.04 4.32 4.30 1yl8A11 THR 6 HG23 0.04 -0.03 -0.19 -0.04 1.22 1.00 1yl8A11 CYS 7 H 0.02 -0.06 -0.49 -0.55 8.50 7.43 1yl8A11 CYS 7 HA 0.01 0.17 0.12 -0.75 4.58 4.12 1yl8A11 CYS 7 HB2 0.01 0.02 0.21 -0.04 2.97 3.16 1yl8A11 CYS 7 HB3 0.01 0.11 0.05 -0.04 2.97 3.10 1yl8A11 THR 8 H 0.01 0.24 -0.33 -0.55 8.28 7.65 1yl8A11 THR 8 HA 0.00 0.26 0.65 -0.75 4.39 4.55 1yl8A11 THR 8 HB -0.00 0.07 0.04 -0.04 4.32 4.38 1yl8A11 THR 8 HG23 0.00 0.01 -0.26 -0.04 1.22 0.94