============================================================================= 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 2.823 5.282 4.470 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yl9A14 CYS 3 H 0.01 0.24 0.01 -0.55 8.50 8.21 1yl9A14 CYS 3 HA 0.03 -0.34 0.02 -0.75 4.58 3.53 1yl9A14 CYS 3 HB2 -0.02 0.06 0.05 -0.04 2.97 3.02 1yl9A14 CYS 3 HB3 -0.01 -0.01 0.13 -0.04 2.97 3.04 1yl9A14 TYR 4 H 0.14 0.15 -0.02 -0.55 8.29 8.01 1yl9A14 TYR 4 HA 0.00 0.22 0.41 -0.75 4.56 4.43 1yl9A14 TYR 4 HB2 0.00 0.00 0.10 -0.04 3.06 3.12 1yl9A14 TYR 4 HB3 0.00 0.02 0.15 -0.04 2.98 3.11 1yl9A14 TYR 4 HD2 0.00 -0.01 0.06 -0.04 7.15 7.16 1yl9A14 TYR 4 HE2 0.00 0.02 0.02 -0.04 6.85 6.85 1yl9A14 LYS 6 H 0.02 0.46 -0.03 -0.55 8.42 8.31 1yl9A14 LYS 6 HA 0.01 -0.04 0.07 -0.75 4.32 3.61 1yl9A14 LYS 6 HB2 0.02 0.01 0.04 -0.04 1.87 1.89 1yl9A14 LYS 6 HB3 0.01 0.01 0.10 -0.04 1.79 1.87 1yl9A14 LYS 6 HG2 0.01 -0.01 0.05 -0.04 1.46 1.47 1yl9A14 LYS 6 HG3 0.00 0.00 0.04 -0.04 1.46 1.46 1yl9A14 LYS 6 HD2 -0.00 -0.01 0.05 -0.04 1.69 1.69 1yl9A14 LYS 6 HD3 -0.01 0.07 0.12 -0.04 1.68 1.82 1yl9A14 LYS 6 HE2 -0.02 -0.00 0.05 -0.04 2.99 2.97 1yl9A14 LYS 6 HE3 -0.01 -0.01 0.04 -0.04 2.99 2.97 1yl9A14 THR 7 H 0.06 0.17 -0.86 -0.55 8.28 7.10 1yl9A14 THR 7 HA 0.03 0.13 0.45 -0.75 4.39 4.25 1yl9A14 THR 7 HB 0.05 0.21 0.19 -0.04 4.32 4.73 1yl9A14 THR 7 HG23 0.06 -0.11 -0.07 -0.04 1.22 1.06 1yl9A14 CYS 8 H 0.04 -0.14 -0.29 -0.55 8.50 7.56 1yl9A14 CYS 8 HA 0.02 -0.04 0.23 -0.75 4.58 4.04 1yl9A14 CYS 8 HB2 0.01 0.21 -0.13 -0.04 2.97 3.02 1yl9A14 CYS 8 HB3 0.01 0.02 0.09 -0.04 2.97 3.05 1yl9A14 THR 9 H 0.03 -0.06 -0.18 -0.55 8.28 7.51 1yl9A14 THR 9 HA 0.01 0.28 0.54 -0.75 4.39 4.47 1yl9A14 THR 9 HB 0.02 0.18 -0.43 -0.04 4.32 4.05 1yl9A14 THR 9 HG23 0.02 -0.02 -0.04 -0.04 1.22 1.13