============================================================================= 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 -6.423 0.276 -5.019 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yl8A12 CYS 2 H 0.07 0.10 -0.14 -0.55 8.50 7.98 1yl8A12 CYS 2 HA 0.05 -0.06 0.15 -0.75 4.58 3.97 1yl8A12 CYS 2 HB2 0.03 0.08 0.02 -0.04 2.97 3.05 1yl8A12 CYS 2 HB3 0.02 -0.17 -0.02 -0.04 2.97 2.76 1yl8A12 TYR 3 H 0.16 0.20 0.01 -0.55 8.29 8.11 1yl8A12 TYR 3 HA 0.00 0.22 0.50 -0.75 4.56 4.53 1yl8A12 TYR 3 HB2 0.00 0.01 0.03 -0.04 3.06 3.06 1yl8A12 TYR 3 HB3 0.00 0.01 0.12 -0.04 2.98 3.07 1yl8A12 TYR 3 HD2 0.00 0.00 0.03 -0.04 7.15 7.15 1yl8A12 TYR 3 HE2 0.00 0.01 0.02 -0.04 6.85 6.84 1yl8A12 LYS 5 H -0.05 0.20 0.03 -0.55 8.42 8.05 1yl8A12 LYS 5 HA -0.02 -0.15 0.22 -0.75 4.32 3.62 1yl8A12 LYS 5 HB2 -0.01 0.01 0.13 -0.04 1.87 1.95 1yl8A12 LYS 5 HB3 -0.02 0.05 0.09 -0.04 1.79 1.86 1yl8A12 LYS 5 HG2 -0.02 0.03 0.01 -0.04 1.46 1.44 1yl8A12 LYS 5 HG3 -0.03 0.02 0.04 -0.04 1.46 1.45 1yl8A12 LYS 5 HD2 -0.02 -0.02 -0.32 -0.04 1.69 1.29 1yl8A12 LYS 5 HD3 -0.01 0.02 -0.17 -0.04 1.68 1.48 1yl8A12 LYS 5 HE2 -0.03 0.00 0.02 -0.04 2.99 2.95 1yl8A12 LYS 5 HE3 -0.01 0.01 -0.05 -0.04 2.99 2.90 1yl8A12 THR 6 H -0.01 0.20 -0.16 -0.55 8.28 7.77 1yl8A12 THR 6 HA 0.00 0.13 0.33 -0.75 4.39 4.10 1yl8A12 THR 6 HB 0.01 0.05 -0.03 -0.04 4.32 4.31 1yl8A12 THR 6 HG23 0.02 -0.03 -0.17 -0.04 1.22 1.00 1yl8A12 CYS 7 H 0.00 -0.03 -0.31 -0.55 8.50 7.61 1yl8A12 CYS 7 HA 0.00 0.19 0.22 -0.75 4.58 4.25 1yl8A12 CYS 7 HB2 0.01 0.03 0.19 -0.04 2.97 3.15 1yl8A12 CYS 7 HB3 0.01 0.09 -0.01 -0.04 2.97 3.02 1yl8A12 THR 8 H -0.00 0.10 -0.41 -0.55 8.28 7.42 1yl8A12 THR 8 HA -0.00 0.27 0.63 -0.75 4.39 4.54 1yl8A12 THR 8 HB -0.00 0.08 0.04 -0.04 4.32 4.40 1yl8A12 THR 8 HG23 0.00 -0.00 -0.22 -0.04 1.22 0.96