============================================================================= 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 2.700 4.975 4.798 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yl9A20 CYS 3 H 0.05 0.22 0.02 -0.55 8.50 8.24 1yl9A20 CYS 3 HA 0.04 -0.33 0.14 -0.75 4.58 3.68 1yl9A20 CYS 3 HB2 0.02 0.07 0.06 -0.04 2.97 3.09 1yl9A20 CYS 3 HB3 0.02 0.06 0.15 -0.04 2.97 3.17 1yl9A20 TYR 4 H 0.14 0.16 -0.03 -0.55 8.29 8.01 1yl9A20 TYR 4 HA 0.00 0.25 0.48 -0.75 4.56 4.54 1yl9A20 TYR 4 HB2 0.00 0.02 0.01 -0.04 3.06 3.05 1yl9A20 TYR 4 HB3 0.00 0.02 0.13 -0.04 2.98 3.09 1yl9A20 TYR 4 HD2 0.00 -0.01 0.02 -0.04 7.15 7.12 1yl9A20 TYR 4 HE2 0.00 0.01 0.01 -0.04 6.85 6.84 1yl9A20 LYS 6 H -0.05 0.29 -0.08 -0.55 8.42 8.03 1yl9A20 LYS 6 HA -0.01 -0.02 0.10 -0.75 4.32 3.63 1yl9A20 LYS 6 HB2 -0.02 0.02 0.02 -0.04 1.87 1.85 1yl9A20 LYS 6 HB3 -0.01 0.02 0.10 -0.04 1.79 1.85 1yl9A20 LYS 6 HG2 -0.04 -0.01 0.03 -0.04 1.46 1.41 1yl9A20 LYS 6 HG3 -0.02 0.01 0.03 -0.04 1.46 1.44 1yl9A20 LYS 6 HD2 -0.02 -0.01 0.05 -0.04 1.69 1.67 1yl9A20 LYS 6 HD3 -0.04 0.01 0.08 -0.04 1.68 1.68 1yl9A20 LYS 6 HE2 -0.03 0.01 0.03 -0.04 2.99 2.95 1yl9A20 LYS 6 HE3 -0.03 0.00 0.02 -0.04 2.99 2.94 1yl9A20 THR 7 H 0.01 0.08 -0.72 -0.55 8.28 7.10 1yl9A20 THR 7 HA 0.01 0.16 0.36 -0.75 4.39 4.17 1yl9A20 THR 7 HB 0.03 0.11 0.05 -0.04 4.32 4.48 1yl9A20 THR 7 HG23 0.06 -0.06 -0.17 -0.04 1.22 1.01 1yl9A20 CYS 8 H 0.02 -0.13 -0.38 -0.55 8.50 7.46 1yl9A20 CYS 8 HA 0.02 -0.04 0.26 -0.75 4.58 4.06 1yl9A20 CYS 8 HB2 0.01 0.16 -0.15 -0.04 2.97 2.95 1yl9A20 CYS 8 HB3 0.01 0.02 0.13 -0.04 2.97 3.09 1yl9A20 THR 9 H 0.03 -0.00 -0.21 -0.55 8.28 7.55 1yl9A20 THR 9 HA 0.01 0.24 0.27 -0.75 4.39 4.16 1yl9A20 THR 9 HB 0.01 0.06 0.02 -0.04 4.32 4.38 1yl9A20 THR 9 HG23 0.03 0.00 -0.08 -0.04 1.22 1.13