============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 5 0.840 16.787 6.337 -2.692 -99.200 -91.000 HIS 9 0.900 19.759 16.261 -2.494 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b5pA9 VAL 1 HA -0.04 -0.02 0.18 -0.75 4.13 3.50 2b5pA9 VAL 1 HB -0.02 -0.03 0.08 -0.04 2.12 2.10 2b5pA9 VAL 1 HG13 -0.02 0.01 -0.07 -0.04 0.97 0.85 2b5pA9 VAL 1 HG23 -0.01 0.00 0.02 -0.04 0.95 0.93 2b5pA9 CYS 2 H -0.04 0.18 0.00 -0.55 8.50 8.10 2b5pA9 CYS 2 HA -0.08 0.04 0.23 -0.75 4.58 4.01 2b5pA9 CYS 2 HB2 -0.03 0.10 -0.02 -0.04 2.97 2.97 2b5pA9 CYS 2 HB3 -0.03 0.02 0.16 -0.04 2.97 3.08 2b5pA9 CYS 3 H -0.18 0.29 0.21 -0.55 8.50 8.28 2b5pA9 CYS 3 HA -0.06 0.19 0.75 -0.75 4.58 4.71 2b5pA9 CYS 3 HB2 -0.07 -0.03 0.02 -0.04 2.97 2.84 2b5pA9 CYS 3 HB3 -0.17 0.08 -0.11 -0.04 2.97 2.72 2b5pA9 GLY 4 H -0.22 0.12 0.08 -0.55 8.43 7.86 2b5pA9 GLY 4 HA2 -0.08 0.04 0.38 -0.51 4.01 3.84 2b5pA9 GLY 4 HA3 -0.02 0.15 0.70 -0.51 4.01 4.34 2b5pA9 TYR 5 H 0.07 0.13 -0.11 -0.55 8.29 7.83 2b5pA9 TYR 5 HA -0.04 0.11 0.60 -0.75 4.56 4.48 2b5pA9 TYR 5 HB2 -0.02 -0.00 0.11 -0.04 3.06 3.11 2b5pA9 TYR 5 HB3 -0.02 0.06 0.10 -0.04 2.98 3.09 2b5pA9 TYR 5 HD2 -0.01 0.01 -0.09 -0.04 7.15 7.02 2b5pA9 TYR 5 HE2 -0.01 0.05 -0.03 -0.04 6.85 6.82 2b5pA9 LYS 6 H 0.12 0.15 0.14 -0.55 8.42 8.27 2b5pA9 LYS 6 HA -0.17 0.25 -0.06 -0.75 4.32 3.59 2b5pA9 LYS 6 HB2 0.08 -0.02 0.15 -0.04 1.87 2.03 2b5pA9 LYS 6 HB3 0.13 0.04 0.15 -0.04 1.79 2.07 2b5pA9 LYS 6 HG2 0.02 -0.04 0.09 -0.04 1.46 1.49 2b5pA9 LYS 6 HG3 0.05 -0.01 0.06 -0.04 1.46 1.52 2b5pA9 LYS 6 HD2 0.02 -0.03 0.02 -0.04 1.69 1.66 2b5pA9 LYS 6 HD3 -0.01 -0.00 -0.01 -0.04 1.68 1.62 2b5pA9 LYS 6 HE2 -0.24 0.05 -0.19 -0.04 2.99 2.57 2b5pA9 LYS 6 HE3 -0.08 0.01 0.06 -0.04 2.99 2.93 2b5pA9 LEU 7 H -0.02 0.15 -0.28 -0.55 8.37 7.67 2b5pA9 LEU 7 HA 0.06 0.12 0.66 -0.75 4.35 4.43 2b5pA9 LEU 7 HB2 -0.11 0.00 0.03 -0.04 1.64 1.52 2b5pA9 LEU 7 HB3 -0.01 0.02 0.02 -0.04 1.64 1.63 2b5pA9 LEU 7 HG 0.16 -0.06 -0.01 -0.04 1.64 1.69 2b5pA9 LEU 7 HD13 0.15 0.00 -0.01 -0.04 0.93 1.03 2b5pA9 LEU 7 HD23 0.06 0.01 0.04 -0.04 0.89 0.97 2b5pA9 CYS 8 H -0.28 0.48 0.19 -0.55 8.50 8.35 2b5pA9 CYS 8 HA -0.12 0.12 0.55 -0.75 4.58 4.38 2b5pA9 CYS 8 HB2 -0.30 -0.02 0.17 -0.04 2.97 2.78 2b5pA9 CYS 8 HB3 -0.19 -0.04 0.15 -0.04 2.97 2.85 2b5pA9 HIS 9 H 0.00 0.16 0.08 -0.55 8.41 8.10 2b5pA9 HIS 9 HA -0.03 0.19 0.55 -0.75 4.63 4.59 2b5pA9 HIS 9 HB2 -0.02 0.03 -0.00 -0.04 3.26 3.23 2b5pA9 HIS 9 HB3 -0.02 -0.02 0.05 -0.04 3.20 3.17 2b5pA9 HIS 9 HD2 -0.01 -0.04 0.00 -0.04 6.97 6.87 2b5pA9 HIS 9 HE1 -0.01 0.11 -0.08 -0.04 7.75 7.73 2b5pA9 CYS 11 H -0.01 0.10 -0.04 -0.55 8.50 8.01 2b5pA9 CYS 11 HA -0.03 -0.06 -0.20 -0.75 4.58 3.54 2b5pA9 CYS 11 HB2 -0.03 0.07 0.07 -0.04 2.97 3.04 2b5pA9 CYS 11 HB3 -0.01 -0.01 0.09 -0.04 2.97 2.99