============================================================================= 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 2.385 5.476 4.747 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yl9A6 CYS 3 H 0.06 0.23 0.01 -0.55 8.50 8.25 1yl9A6 CYS 3 HA 0.04 -0.36 0.10 -0.75 4.58 3.60 1yl9A6 CYS 3 HB2 0.03 0.06 0.06 -0.04 2.97 3.08 1yl9A6 CYS 3 HB3 0.02 0.00 0.15 -0.04 2.97 3.10 1yl9A6 TYR 4 H 0.15 0.17 -0.03 -0.55 8.29 8.04 1yl9A6 TYR 4 HA 0.00 0.23 0.35 -0.75 4.56 4.38 1yl9A6 TYR 4 HB2 0.00 0.00 0.05 -0.04 3.06 3.07 1yl9A6 TYR 4 HB3 0.00 0.02 0.14 -0.04 2.98 3.10 1yl9A6 TYR 4 HD2 0.00 -0.01 0.03 -0.04 7.15 7.13 1yl9A6 TYR 4 HE2 0.00 0.02 0.02 -0.04 6.85 6.84 1yl9A6 LYS 6 H -0.04 0.37 -0.06 -0.55 8.42 8.14 1yl9A6 LYS 6 HA -0.01 -0.02 0.08 -0.75 4.32 3.62 1yl9A6 LYS 6 HB2 -0.01 0.01 0.02 -0.04 1.87 1.84 1yl9A6 LYS 6 HB3 -0.01 0.02 0.10 -0.04 1.79 1.86 1yl9A6 LYS 6 HG2 -0.03 -0.01 0.04 -0.04 1.46 1.41 1yl9A6 LYS 6 HG3 -0.02 0.01 0.03 -0.04 1.46 1.44 1yl9A6 LYS 6 HD2 -0.01 -0.00 0.04 -0.04 1.69 1.68 1yl9A6 LYS 6 HD3 -0.02 0.03 0.09 -0.04 1.68 1.73 1yl9A6 LYS 6 HE2 -0.02 -0.00 0.04 -0.04 2.99 2.96 1yl9A6 LYS 6 HE3 -0.04 -0.01 0.04 -0.04 2.99 2.94 1yl9A6 THR 7 H 0.02 0.09 -0.78 -0.55 8.28 7.05 1yl9A6 THR 7 HA 0.02 0.15 0.40 -0.75 4.39 4.20 1yl9A6 THR 7 HB 0.04 0.13 0.10 -0.04 4.32 4.56 1yl9A6 THR 7 HG23 0.07 -0.08 -0.11 -0.04 1.22 1.05 1yl9A6 CYS 8 H 0.03 -0.15 -0.31 -0.55 8.50 7.52 1yl9A6 CYS 8 HA 0.02 -0.03 0.23 -0.75 4.58 4.05 1yl9A6 CYS 8 HB2 0.01 0.22 -0.26 -0.04 2.97 2.90 1yl9A6 CYS 8 HB3 0.01 0.02 0.11 -0.04 2.97 3.07 1yl9A6 THR 9 H 0.03 -0.03 -0.21 -0.55 8.28 7.52 1yl9A6 THR 9 HA 0.01 0.20 -0.19 -0.75 4.39 3.66 1yl9A6 THR 9 HB 0.01 0.06 0.01 -0.04 4.32 4.36 1yl9A6 THR 9 HG23 0.02 -0.00 -0.07 -0.04 1.22 1.14