============================================================================= 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 2.179 5.604 4.873 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yl9A17 CYS 3 H 0.06 0.24 -0.02 -0.55 8.50 8.23 1yl9A17 CYS 3 HA 0.04 -0.38 0.15 -0.75 4.58 3.64 1yl9A17 CYS 3 HB2 0.04 0.07 0.10 -0.04 2.97 3.13 1yl9A17 CYS 3 HB3 0.03 0.01 0.13 -0.04 2.97 3.10 1yl9A17 TYR 4 H 0.14 0.17 -0.02 -0.55 8.29 8.03 1yl9A17 TYR 4 HA 0.00 0.28 0.78 -0.75 4.56 4.87 1yl9A17 TYR 4 HB2 0.00 0.02 -0.07 -0.04 3.06 2.97 1yl9A17 TYR 4 HB3 0.00 0.01 0.12 -0.04 2.98 3.07 1yl9A17 TYR 4 HD2 0.00 0.01 0.05 -0.04 7.15 7.17 1yl9A17 TYR 4 HE2 0.00 0.02 0.02 -0.04 6.85 6.85 1yl9A17 LYS 6 H -0.03 0.18 -0.08 -0.55 8.42 7.93 1yl9A17 LYS 6 HA -0.01 -0.03 0.05 -0.75 4.32 3.58 1yl9A17 LYS 6 HB2 -0.02 0.02 0.02 -0.04 1.87 1.85 1yl9A17 LYS 6 HB3 -0.01 0.03 0.09 -0.04 1.79 1.85 1yl9A17 LYS 6 HG2 -0.03 -0.01 0.02 -0.04 1.46 1.40 1yl9A17 LYS 6 HG3 -0.02 0.02 0.02 -0.04 1.46 1.44 1yl9A17 LYS 6 HD2 -0.01 0.00 0.02 -0.04 1.69 1.66 1yl9A17 LYS 6 HD3 -0.02 -0.03 0.04 -0.04 1.68 1.63 1yl9A17 LYS 6 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 1yl9A17 LYS 6 HE3 -0.02 0.00 0.01 -0.04 2.99 2.94 1yl9A17 THR 7 H -0.00 0.04 -0.54 -0.55 8.28 7.23 1yl9A17 THR 7 HA 0.00 0.16 0.48 -0.75 4.39 4.28 1yl9A17 THR 7 HB 0.01 0.10 0.07 -0.04 4.32 4.46 1yl9A17 THR 7 HG23 0.05 -0.08 -0.06 -0.04 1.22 1.09 1yl9A17 CYS 8 H 0.02 -0.13 -0.22 -0.55 8.50 7.63 1yl9A17 CYS 8 HA 0.02 -0.03 0.25 -0.75 4.58 4.07 1yl9A17 CYS 8 HB2 0.01 0.18 -0.13 -0.04 2.97 2.99 1yl9A17 CYS 8 HB3 0.01 0.02 0.12 -0.04 2.97 3.08 1yl9A17 THR 9 H 0.02 0.04 -0.20 -0.55 8.28 7.59 1yl9A17 THR 9 HA 0.01 0.31 0.62 -0.75 4.39 4.58 1yl9A17 THR 9 HB 0.01 0.10 -0.09 -0.04 4.32 4.30 1yl9A17 THR 9 HG23 0.02 -0.02 -0.04 -0.04 1.22 1.14