============================================================================= 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 17.252 6.466 -3.313 -99.200 -91.000 HIS 9 0.900 20.555 16.226 -1.393 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b5pA15 VAL 1 HA -0.02 -0.03 0.20 -0.75 4.13 3.52 2b5pA15 VAL 1 HB -0.02 -0.02 0.05 -0.04 2.12 2.09 2b5pA15 VAL 1 HG13 -0.01 0.00 -0.12 -0.04 0.97 0.80 2b5pA15 VAL 1 HG23 -0.01 -0.00 0.02 -0.04 0.95 0.92 2b5pA15 CYS 2 H -0.04 0.22 0.00 -0.55 8.50 8.13 2b5pA15 CYS 2 HA -0.08 0.11 0.40 -0.75 4.58 4.26 2b5pA15 CYS 2 HB2 -0.04 0.12 -0.11 -0.04 2.97 2.90 2b5pA15 CYS 2 HB3 -0.04 0.02 0.14 -0.04 2.97 3.04 2b5pA15 CYS 3 H -0.17 0.28 0.09 -0.55 8.50 8.16 2b5pA15 CYS 3 HA -0.18 0.15 0.39 -0.75 4.58 4.18 2b5pA15 CYS 3 HB2 -0.43 -0.00 0.12 -0.04 2.97 2.62 2b5pA15 CYS 3 HB3 -0.23 0.06 -0.01 -0.04 2.97 2.75 2b5pA15 GLY 4 H -0.20 0.15 -0.22 -0.55 8.43 7.61 2b5pA15 GLY 4 HA2 -0.09 0.03 0.32 -0.51 4.01 3.76 2b5pA15 GLY 4 HA3 -0.09 0.13 0.60 -0.51 4.01 4.14 2b5pA15 TYR 5 H -0.28 0.30 -0.15 -0.55 8.29 7.61 2b5pA15 TYR 5 HA -0.04 0.08 0.59 -0.75 4.56 4.44 2b5pA15 TYR 5 HB2 -0.03 0.00 0.03 -0.04 3.06 3.02 2b5pA15 TYR 5 HB3 -0.02 0.06 0.11 -0.04 2.98 3.08 2b5pA15 TYR 5 HD2 -0.03 -0.07 -0.06 -0.04 7.15 6.96 2b5pA15 TYR 5 HE2 -0.01 0.02 0.00 -0.04 6.85 6.82 2b5pA15 LYS 6 H 0.06 0.16 0.11 -0.55 8.42 8.20 2b5pA15 LYS 6 HA -0.27 0.20 0.18 -0.75 4.32 3.67 2b5pA15 LYS 6 HB2 0.01 -0.02 0.15 -0.04 1.87 1.97 2b5pA15 LYS 6 HB3 -0.11 0.02 0.11 -0.04 1.79 1.77 2b5pA15 LYS 6 HG2 -0.03 0.00 0.05 -0.04 1.46 1.44 2b5pA15 LYS 6 HG3 0.01 -0.01 0.03 -0.04 1.46 1.44 2b5pA15 LYS 6 HD2 -0.04 -0.03 -0.02 -0.04 1.69 1.57 2b5pA15 LYS 6 HD3 -0.33 -0.01 -0.08 -0.04 1.68 1.22 2b5pA15 LYS 6 HE2 -0.16 -0.01 -0.38 -0.04 2.99 2.39 2b5pA15 LYS 6 HE3 -0.07 0.07 -0.03 -0.04 2.99 2.92 2b5pA15 LEU 7 H 0.15 0.32 -0.49 -0.55 8.37 7.80 2b5pA15 LEU 7 HA 0.09 0.15 0.52 -0.75 4.35 4.36 2b5pA15 LEU 7 HB2 0.28 0.00 0.02 -0.04 1.64 1.90 2b5pA15 LEU 7 HB3 0.11 0.01 -0.04 -0.04 1.64 1.68 2b5pA15 LEU 7 HG 0.08 0.03 0.06 -0.04 1.64 1.77 2b5pA15 LEU 7 HD13 0.04 -0.02 -0.10 -0.04 0.93 0.81 2b5pA15 LEU 7 HD23 0.09 0.00 -0.01 -0.04 0.89 0.93 2b5pA15 CYS 8 H -0.12 0.37 0.15 -0.55 8.50 8.36 2b5pA15 CYS 8 HA -0.05 0.10 0.65 -0.75 4.58 4.53 2b5pA15 CYS 8 HB2 -0.21 -0.03 0.18 -0.04 2.97 2.88 2b5pA15 CYS 8 HB3 -0.12 0.15 0.21 -0.04 2.97 3.17 2b5pA15 HIS 9 H 0.05 0.22 0.05 -0.55 8.41 8.18 2b5pA15 HIS 9 HA -0.01 0.18 0.52 -0.75 4.63 4.57 2b5pA15 HIS 9 HB2 0.00 0.03 0.05 -0.04 3.26 3.31 2b5pA15 HIS 9 HB3 0.00 -0.01 0.04 -0.04 3.20 3.19 2b5pA15 HIS 9 HD2 0.01 -0.02 -0.04 -0.04 6.97 6.87 2b5pA15 HIS 9 HE1 0.02 0.13 -0.05 -0.04 7.75 7.81 2b5pA15 CYS 11 H 0.01 0.10 -0.05 -0.55 8.50 8.01 2b5pA15 CYS 11 HA -0.02 -0.05 -0.23 -0.75 4.58 3.52 2b5pA15 CYS 11 HB2 -0.02 0.11 -0.00 -0.04 2.97 3.02 2b5pA15 CYS 11 HB3 -0.01 -0.02 0.09 -0.04 2.97 2.99