============================================================================= 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 -6.506 0.122 -5.053 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yl8A19 CYS 2 H 0.02 0.18 -0.13 -0.55 8.50 8.02 1yl8A19 CYS 2 HA 0.05 -0.05 0.13 -0.75 4.58 3.96 1yl8A19 CYS 2 HB2 0.01 0.05 0.02 -0.04 2.97 3.01 1yl8A19 CYS 2 HB3 0.03 -0.18 -0.06 -0.04 2.97 2.71 1yl8A19 TYR 3 H 0.16 0.21 0.00 -0.55 8.29 8.11 1yl8A19 TYR 3 HA 0.00 0.18 0.49 -0.75 4.56 4.48 1yl8A19 TYR 3 HB2 0.00 0.02 0.07 -0.04 3.06 3.11 1yl8A19 TYR 3 HB3 0.00 0.02 0.12 -0.04 2.98 3.07 1yl8A19 TYR 3 HD2 0.00 -0.01 0.04 -0.04 7.15 7.14 1yl8A19 TYR 3 HE2 0.00 0.01 0.01 -0.04 6.85 6.83 1yl8A19 LYS 5 H 0.04 0.17 0.06 -0.55 8.42 8.13 1yl8A19 LYS 5 HA 0.02 -0.13 0.22 -0.75 4.32 3.68 1yl8A19 LYS 5 HB2 0.01 0.11 0.11 -0.04 1.87 2.06 1yl8A19 LYS 5 HB3 0.02 -0.01 0.08 -0.04 1.79 1.84 1yl8A19 LYS 5 HG2 0.01 0.03 -0.11 -0.04 1.46 1.35 1yl8A19 LYS 5 HG3 0.01 0.00 -0.01 -0.04 1.46 1.42 1yl8A19 LYS 5 HD2 0.02 -0.04 -0.09 -0.04 1.69 1.54 1yl8A19 LYS 5 HD3 0.01 0.01 -0.12 -0.04 1.68 1.54 1yl8A19 LYS 5 HE2 0.01 0.00 0.00 -0.04 2.99 2.97 1yl8A19 LYS 5 HE3 0.02 -0.02 0.03 -0.04 2.99 2.99 1yl8A19 THR 6 H 0.04 0.19 -0.34 -0.55 8.28 7.62 1yl8A19 THR 6 HA 0.02 0.08 0.24 -0.75 4.39 3.98 1yl8A19 THR 6 HB 0.03 0.04 -0.04 -0.04 4.32 4.31 1yl8A19 THR 6 HG23 0.05 -0.04 -0.23 -0.04 1.22 0.96 1yl8A19 CYS 7 H 0.02 -0.05 -0.49 -0.55 8.50 7.43 1yl8A19 CYS 7 HA 0.01 0.19 0.26 -0.75 4.58 4.28 1yl8A19 CYS 7 HB2 0.01 0.02 0.19 -0.04 2.97 3.15 1yl8A19 CYS 7 HB3 0.01 0.06 -0.05 -0.04 2.97 2.95 1yl8A19 THR 8 H 0.01 0.40 -0.34 -0.55 8.28 7.80 1yl8A19 THR 8 HA 0.01 0.25 0.65 -0.75 4.39 4.55 1yl8A19 THR 8 HB 0.00 0.07 0.02 -0.04 4.32 4.38 1yl8A19 THR 8 HG23 0.01 -0.00 -0.25 -0.04 1.22 0.94