============================================================================= 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 -6.326 0.143 -5.315 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yl8A2 CYS 2 H 0.06 0.20 -0.07 -0.55 8.50 8.13 1yl8A2 CYS 2 HA 0.05 -0.07 0.16 -0.75 4.58 3.97 1yl8A2 CYS 2 HB2 0.03 0.06 0.02 -0.04 2.97 3.04 1yl8A2 CYS 2 HB3 0.02 -0.21 -0.06 -0.04 2.97 2.68 1yl8A2 TYR 3 H 0.16 0.19 0.01 -0.55 8.29 8.10 1yl8A2 TYR 3 HA 0.00 0.21 0.51 -0.75 4.56 4.52 1yl8A2 TYR 3 HB2 0.00 0.02 0.04 -0.04 3.06 3.08 1yl8A2 TYR 3 HB3 0.00 0.01 0.12 -0.04 2.98 3.07 1yl8A2 TYR 3 HD2 0.00 0.00 0.03 -0.04 7.15 7.14 1yl8A2 TYR 3 HE2 0.00 0.01 0.01 -0.04 6.85 6.83 1yl8A2 LYS 5 H -0.04 0.18 0.05 -0.55 8.42 8.05 1yl8A2 LYS 5 HA -0.02 -0.13 0.21 -0.75 4.32 3.63 1yl8A2 LYS 5 HB2 -0.01 0.11 0.09 -0.04 1.87 2.01 1yl8A2 LYS 5 HB3 -0.02 -0.02 0.08 -0.04 1.79 1.79 1yl8A2 LYS 5 HG2 -0.02 0.02 -0.00 -0.04 1.46 1.41 1yl8A2 LYS 5 HG3 -0.03 -0.02 0.05 -0.04 1.46 1.43 1yl8A2 LYS 5 HD2 -0.01 -0.04 -0.24 -0.04 1.69 1.36 1yl8A2 LYS 5 HD3 -0.01 0.03 -0.19 -0.04 1.68 1.48 1yl8A2 LYS 5 HE2 -0.02 -0.01 0.03 -0.04 2.99 2.95 1yl8A2 LYS 5 HE3 -0.01 0.00 -0.04 -0.04 2.99 2.91 1yl8A2 THR 6 H -0.00 0.18 -0.18 -0.55 8.28 7.73 1yl8A2 THR 6 HA 0.00 0.09 0.28 -0.75 4.39 4.02 1yl8A2 THR 6 HB 0.02 0.03 -0.02 -0.04 4.32 4.31 1yl8A2 THR 6 HG23 0.03 -0.03 -0.12 -0.04 1.22 1.05 1yl8A2 CYS 7 H 0.01 -0.03 -0.39 -0.55 8.50 7.54 1yl8A2 CYS 7 HA 0.00 0.23 0.42 -0.75 4.58 4.48 1yl8A2 CYS 7 HB2 0.01 0.02 0.18 -0.04 2.97 3.14 1yl8A2 CYS 7 HB3 0.01 0.04 -0.10 -0.04 2.97 2.88 1yl8A2 THR 8 H -0.00 0.33 -0.41 -0.55 8.28 7.64 1yl8A2 THR 8 HA -0.00 0.26 0.65 -0.75 4.39 4.55 1yl8A2 THR 8 HB -0.00 0.08 0.03 -0.04 4.32 4.38 1yl8A2 THR 8 HG23 0.00 -0.01 -0.23 -0.04 1.22 0.95