============================================================================= 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 -0.393 -5.281 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yl8A9 CYS 2 H 0.07 0.18 -0.15 -0.55 8.50 8.05 1yl8A9 CYS 2 HA 0.05 -0.06 0.13 -0.75 4.58 3.95 1yl8A9 CYS 2 HB2 0.03 0.06 0.03 -0.04 2.97 3.04 1yl8A9 CYS 2 HB3 0.03 -0.22 -0.07 -0.04 2.97 2.66 1yl8A9 TYR 3 H 0.16 0.20 -0.00 -0.55 8.29 8.10 1yl8A9 TYR 3 HA 0.00 0.20 0.43 -0.75 4.56 4.44 1yl8A9 TYR 3 HB2 0.00 0.02 0.03 -0.04 3.06 3.07 1yl8A9 TYR 3 HB3 0.00 0.02 0.11 -0.04 2.98 3.07 1yl8A9 TYR 3 HD2 0.00 -0.00 0.02 -0.04 7.15 7.12 1yl8A9 TYR 3 HE2 0.00 0.01 0.01 -0.04 6.85 6.83 1yl8A9 LYS 5 H -0.03 0.20 0.06 -0.55 8.42 8.10 1yl8A9 LYS 5 HA -0.01 -0.11 0.23 -0.75 4.32 3.67 1yl8A9 LYS 5 HB2 -0.01 -0.01 0.11 -0.04 1.87 1.91 1yl8A9 LYS 5 HB3 -0.02 0.05 0.08 -0.04 1.79 1.86 1yl8A9 LYS 5 HG2 -0.00 -0.00 -0.15 -0.04 1.46 1.26 1yl8A9 LYS 5 HG3 -0.01 0.04 -0.02 -0.04 1.46 1.43 1yl8A9 LYS 5 HD2 -0.01 -0.06 -0.08 -0.04 1.69 1.50 1yl8A9 LYS 5 HD3 -0.00 0.03 -0.12 -0.04 1.68 1.54 1yl8A9 LYS 5 HE2 -0.02 -0.00 0.03 -0.04 2.99 2.96 1yl8A9 LYS 5 HE3 -0.01 0.01 0.03 -0.04 2.99 2.98 1yl8A9 THR 6 H 0.00 0.23 -0.16 -0.55 8.28 7.81 1yl8A9 THR 6 HA 0.01 0.09 0.24 -0.75 4.39 3.98 1yl8A9 THR 6 HB 0.02 0.03 -0.05 -0.04 4.32 4.28 1yl8A9 THR 6 HG23 0.03 -0.02 -0.19 -0.04 1.22 1.00 1yl8A9 CYS 7 H 0.01 -0.06 -0.48 -0.55 8.50 7.43 1yl8A9 CYS 7 HA 0.00 0.17 0.11 -0.75 4.58 4.11 1yl8A9 CYS 7 HB2 0.01 0.02 0.21 -0.04 2.97 3.17 1yl8A9 CYS 7 HB3 0.01 0.09 0.04 -0.04 2.97 3.07 1yl8A9 THR 8 H -0.00 0.25 -0.33 -0.55 8.28 7.64 1yl8A9 THR 8 HA -0.00 0.26 0.67 -0.75 4.39 4.57 1yl8A9 THR 8 HB -0.01 0.07 0.03 -0.04 4.32 4.37 1yl8A9 THR 8 HG23 0.01 0.00 -0.24 -0.04 1.22 0.95