============================================================================= 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 -6.213 0.683 -5.209 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yl8A18 CYS 2 H 0.06 0.17 -0.16 -0.55 8.50 8.01 1yl8A18 CYS 2 HA 0.05 -0.04 0.13 -0.75 4.58 3.96 1yl8A18 CYS 2 HB2 0.03 0.05 0.02 -0.04 2.97 3.03 1yl8A18 CYS 2 HB3 0.02 -0.19 -0.05 -0.04 2.97 2.72 1yl8A18 TYR 3 H 0.16 0.21 0.00 -0.55 8.29 8.11 1yl8A18 TYR 3 HA 0.00 0.19 0.49 -0.75 4.56 4.48 1yl8A18 TYR 3 HB2 0.00 0.02 0.06 -0.04 3.06 3.10 1yl8A18 TYR 3 HB3 0.00 0.01 0.12 -0.04 2.98 3.07 1yl8A18 TYR 3 HD2 0.00 0.01 0.05 -0.04 7.15 7.17 1yl8A18 TYR 3 HE2 0.00 0.01 0.02 -0.04 6.85 6.84 1yl8A18 LYS 5 H -0.06 0.17 0.06 -0.55 8.42 8.04 1yl8A18 LYS 5 HA -0.02 -0.11 0.22 -0.75 4.32 3.66 1yl8A18 LYS 5 HB2 -0.02 0.07 0.11 -0.04 1.87 2.00 1yl8A18 LYS 5 HB3 -0.03 -0.00 0.08 -0.04 1.79 1.80 1yl8A18 LYS 5 HG2 -0.02 0.03 -0.16 -0.04 1.46 1.28 1yl8A18 LYS 5 HG3 -0.02 0.01 -0.02 -0.04 1.46 1.39 1yl8A18 LYS 5 HD2 -0.03 -0.04 -0.08 -0.04 1.69 1.50 1yl8A18 LYS 5 HD3 -0.02 0.02 -0.08 -0.04 1.68 1.55 1yl8A18 LYS 5 HE2 -0.05 -0.02 0.04 -0.04 2.99 2.92 1yl8A18 LYS 5 HE3 -0.05 0.01 0.03 -0.04 2.99 2.94 1yl8A18 THR 6 H -0.02 0.19 -0.28 -0.55 8.28 7.63 1yl8A18 THR 6 HA -0.01 0.08 0.24 -0.75 4.39 3.95 1yl8A18 THR 6 HB -0.01 0.04 -0.04 -0.04 4.32 4.27 1yl8A18 THR 6 HG23 0.02 -0.03 -0.21 -0.04 1.22 0.96 1yl8A18 CYS 7 H 0.00 -0.04 -0.45 -0.55 8.50 7.46 1yl8A18 CYS 7 HA 0.00 0.20 0.34 -0.75 4.58 4.37 1yl8A18 CYS 7 HB2 0.01 0.02 0.19 -0.04 2.97 3.15 1yl8A18 CYS 7 HB3 0.01 0.04 -0.08 -0.04 2.97 2.90 1yl8A18 THR 8 H -0.00 0.34 -0.34 -0.55 8.28 7.73 1yl8A18 THR 8 HA 0.00 0.26 0.69 -0.75 4.39 4.59 1yl8A18 THR 8 HB 0.01 0.07 0.02 -0.04 4.32 4.38 1yl8A18 THR 8 HG23 0.01 -0.01 -0.21 -0.04 1.22 0.97