============================================================================= 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 2.537 5.548 4.571 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yl9A15 CYS 3 H 0.06 0.22 0.01 -0.55 8.50 8.25 1yl9A15 CYS 3 HA 0.04 -0.39 0.04 -0.75 4.58 3.51 1yl9A15 CYS 3 HB2 0.03 0.07 0.05 -0.04 2.97 3.07 1yl9A15 CYS 3 HB3 0.01 -0.00 0.14 -0.04 2.97 3.08 1yl9A15 TYR 4 H 0.15 0.20 -0.05 -0.55 8.29 8.04 1yl9A15 TYR 4 HA 0.00 0.21 0.33 -0.75 4.56 4.34 1yl9A15 TYR 4 HB2 0.00 0.00 0.06 -0.04 3.06 3.08 1yl9A15 TYR 4 HB3 0.00 0.03 0.13 -0.04 2.98 3.10 1yl9A15 TYR 4 HD2 0.00 -0.01 0.03 -0.04 7.15 7.13 1yl9A15 TYR 4 HE2 0.00 0.02 0.02 -0.04 6.85 6.84 1yl9A15 LYS 6 H -0.04 0.47 -0.02 -0.55 8.42 8.27 1yl9A15 LYS 6 HA -0.01 -0.02 0.13 -0.75 4.32 3.66 1yl9A15 LYS 6 HB2 -0.01 0.01 0.03 -0.04 1.87 1.86 1yl9A15 LYS 6 HB3 -0.01 0.00 0.12 -0.04 1.79 1.86 1yl9A15 LYS 6 HG2 -0.03 -0.01 0.05 -0.04 1.46 1.42 1yl9A15 LYS 6 HG3 -0.02 0.01 0.04 -0.04 1.46 1.44 1yl9A15 LYS 6 HD2 -0.02 -0.02 0.07 -0.04 1.69 1.69 1yl9A15 LYS 6 HD3 -0.04 0.05 0.13 -0.04 1.68 1.78 1yl9A15 LYS 6 HE2 -0.03 0.00 0.05 -0.04 2.99 2.97 1yl9A15 LYS 6 HE3 -0.03 -0.00 0.03 -0.04 2.99 2.95 1yl9A15 THR 7 H 0.02 0.13 -0.81 -0.55 8.28 7.07 1yl9A15 THR 7 HA 0.02 0.14 0.34 -0.75 4.39 4.13 1yl9A15 THR 7 HB 0.04 0.14 0.09 -0.04 4.32 4.56 1yl9A15 THR 7 HG23 0.06 -0.08 -0.20 -0.04 1.22 0.96 1yl9A15 CYS 8 H 0.03 -0.13 -0.47 -0.55 8.50 7.38 1yl9A15 CYS 8 HA 0.02 -0.03 0.24 -0.75 4.58 4.06 1yl9A15 CYS 8 HB2 0.01 0.16 -0.13 -0.04 2.97 2.96 1yl9A15 CYS 8 HB3 0.01 0.01 0.08 -0.04 2.97 3.03 1yl9A15 THR 9 H 0.02 0.00 -0.21 -0.55 8.28 7.54 1yl9A15 THR 9 HA 0.01 0.33 0.52 -0.75 4.39 4.50 1yl9A15 THR 9 HB 0.02 0.19 -0.18 -0.04 4.32 4.31 1yl9A15 THR 9 HG23 0.02 -0.03 -0.06 -0.04 1.22 1.10