============================================================================= 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 2.759 4.930 5.148 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yl9A12 CYS 3 H 0.05 0.21 0.03 -0.55 8.50 8.25 1yl9A12 CYS 3 HA 0.05 -0.31 0.18 -0.75 4.58 3.75 1yl9A12 CYS 3 HB2 0.03 0.04 0.08 -0.04 2.97 3.08 1yl9A12 CYS 3 HB3 0.03 0.08 0.16 -0.04 2.97 3.21 1yl9A12 TYR 4 H 0.14 0.15 -0.02 -0.55 8.29 8.01 1yl9A12 TYR 4 HA 0.00 0.26 0.64 -0.75 4.56 4.70 1yl9A12 TYR 4 HB2 0.00 0.03 -0.09 -0.04 3.06 2.96 1yl9A12 TYR 4 HB3 0.00 0.01 0.09 -0.04 2.98 3.04 1yl9A12 TYR 4 HD2 0.00 0.01 0.02 -0.04 7.15 7.14 1yl9A12 TYR 4 HE2 0.00 0.01 0.02 -0.04 6.85 6.84 1yl9A12 LYS 6 H -0.03 0.21 -0.07 -0.55 8.42 7.97 1yl9A12 LYS 6 HA -0.00 -0.02 0.11 -0.75 4.32 3.65 1yl9A12 LYS 6 HB2 -0.01 0.02 0.03 -0.04 1.87 1.86 1yl9A12 LYS 6 HB3 -0.01 0.02 0.11 -0.04 1.79 1.88 1yl9A12 LYS 6 HG2 -0.03 -0.01 0.03 -0.04 1.46 1.41 1yl9A12 LYS 6 HG3 -0.02 0.02 0.02 -0.04 1.46 1.45 1yl9A12 LYS 6 HD2 -0.01 0.01 0.03 -0.04 1.69 1.68 1yl9A12 LYS 6 HD3 -0.02 -0.03 0.03 -0.04 1.68 1.63 1yl9A12 LYS 6 HE2 -0.03 0.00 0.01 -0.04 2.99 2.93 1yl9A12 LYS 6 HE3 -0.02 0.01 0.01 -0.04 2.99 2.95 1yl9A12 THR 7 H 0.01 0.09 -0.32 -0.55 8.28 7.51 1yl9A12 THR 7 HA 0.01 0.18 0.37 -0.75 4.39 4.20 1yl9A12 THR 7 HB 0.03 0.07 -0.02 -0.04 4.32 4.35 1yl9A12 THR 7 HG23 0.06 -0.06 -0.16 -0.04 1.22 1.02 1yl9A12 CYS 8 H 0.02 -0.11 -0.34 -0.55 8.50 7.53 1yl9A12 CYS 8 HA 0.02 -0.05 0.29 -0.75 4.58 4.09 1yl9A12 CYS 8 HB2 0.01 0.14 -0.20 -0.04 2.97 2.88 1yl9A12 CYS 8 HB3 0.01 0.03 0.11 -0.04 2.97 3.08 1yl9A12 THR 9 H 0.03 0.00 -0.18 -0.55 8.28 7.58 1yl9A12 THR 9 HA 0.01 0.25 0.14 -0.75 4.39 4.04 1yl9A12 THR 9 HB 0.01 0.05 0.03 -0.04 4.32 4.37 1yl9A12 THR 9 HG23 0.03 0.01 -0.10 -0.04 1.22 1.12