============================================================================= 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 17.340 6.707 -3.179 -99.200 -91.000 HIS 9 0.900 19.736 16.881 -1.887 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b5pA12 VAL 1 HA -0.02 -0.03 0.20 -0.75 4.13 3.52 2b5pA12 VAL 1 HB -0.02 -0.03 0.06 -0.04 2.12 2.09 2b5pA12 VAL 1 HG13 -0.01 0.01 -0.09 -0.04 0.97 0.83 2b5pA12 VAL 1 HG23 -0.01 -0.00 0.02 -0.04 0.95 0.92 2b5pA12 CYS 2 H -0.04 0.22 -0.02 -0.55 8.50 8.11 2b5pA12 CYS 2 HA -0.09 0.08 0.38 -0.75 4.58 4.20 2b5pA12 CYS 2 HB2 -0.04 0.10 -0.12 -0.04 2.97 2.86 2b5pA12 CYS 2 HB3 -0.04 0.02 0.12 -0.04 2.97 3.03 2b5pA12 CYS 3 H -0.19 0.24 0.07 -0.55 8.50 8.06 2b5pA12 CYS 3 HA -0.12 0.13 0.34 -0.75 4.58 4.18 2b5pA12 CYS 3 HB2 -0.31 -0.00 0.04 -0.04 2.97 2.66 2b5pA12 CYS 3 HB3 -0.24 0.08 -0.00 -0.04 2.97 2.76 2b5pA12 GLY 4 H -0.33 0.14 0.05 -0.55 8.43 7.74 2b5pA12 GLY 4 HA2 -0.09 0.08 0.43 -0.51 4.01 3.92 2b5pA12 GLY 4 HA3 -0.06 0.11 0.34 -0.51 4.01 3.89 2b5pA12 TYR 5 H -0.25 0.10 0.07 -0.55 8.29 7.66 2b5pA12 TYR 5 HA -0.03 0.12 0.69 -0.75 4.56 4.59 2b5pA12 TYR 5 HB2 -0.01 0.02 0.06 -0.04 3.06 3.10 2b5pA12 TYR 5 HB3 -0.01 0.07 0.12 -0.04 2.98 3.12 2b5pA12 TYR 5 HD2 -0.01 -0.03 -0.04 -0.04 7.15 7.03 2b5pA12 TYR 5 HE2 -0.00 0.05 -0.01 -0.04 6.85 6.85 2b5pA12 LYS 6 H 0.09 0.18 0.13 -0.55 8.42 8.27 2b5pA12 LYS 6 HA -0.18 0.20 0.17 -0.75 4.32 3.75 2b5pA12 LYS 6 HB2 0.07 -0.02 0.15 -0.04 1.87 2.03 2b5pA12 LYS 6 HB3 0.12 0.04 0.14 -0.04 1.79 2.05 2b5pA12 LYS 6 HG2 -0.02 0.01 0.05 -0.04 1.46 1.46 2b5pA12 LYS 6 HG3 0.02 -0.00 0.04 -0.04 1.46 1.47 2b5pA12 LYS 6 HD2 -0.07 -0.02 -0.01 -0.04 1.69 1.55 2b5pA12 LYS 6 HD3 -0.30 -0.00 -0.05 -0.04 1.68 1.28 2b5pA12 LYS 6 HE2 -0.23 -0.03 -0.32 -0.04 2.99 2.37 2b5pA12 LYS 6 HE3 -0.12 0.06 -0.04 -0.04 2.99 2.85 2b5pA12 LEU 7 H 0.17 0.16 -0.52 -0.55 8.37 7.63 2b5pA12 LEU 7 HA 0.16 0.16 0.60 -0.75 4.35 4.50 2b5pA12 LEU 7 HB2 0.27 -0.01 0.04 -0.04 1.64 1.90 2b5pA12 LEU 7 HB3 0.13 0.02 0.05 -0.04 1.64 1.80 2b5pA12 LEU 7 HG 0.20 -0.06 -0.04 -0.04 1.64 1.69 2b5pA12 LEU 7 HD13 0.13 0.00 -0.00 -0.04 0.93 1.02 2b5pA12 LEU 7 HD23 0.09 0.02 0.03 -0.04 0.89 0.99 2b5pA12 CYS 8 H -0.15 0.39 0.19 -0.55 8.50 8.39 2b5pA12 CYS 8 HA -0.05 0.11 0.54 -0.75 4.58 4.42 2b5pA12 CYS 8 HB2 -0.27 -0.02 0.21 -0.04 2.97 2.85 2b5pA12 CYS 8 HB3 -0.17 0.04 0.18 -0.04 2.97 2.98 2b5pA12 HIS 9 H 0.07 0.20 0.12 -0.55 8.41 8.26 2b5pA12 HIS 9 HA -0.02 0.20 0.64 -0.75 4.63 4.69 2b5pA12 HIS 9 HB2 -0.01 0.04 0.03 -0.04 3.26 3.29 2b5pA12 HIS 9 HB3 -0.01 -0.01 0.04 -0.04 3.20 3.18 2b5pA12 HIS 9 HD2 0.00 0.10 -0.48 -0.04 6.97 6.55 2b5pA12 HIS 9 HE1 0.00 -0.03 -0.04 -0.04 7.75 7.64 2b5pA12 CYS 11 H -0.00 0.09 -0.05 -0.55 8.50 7.99 2b5pA12 CYS 11 HA -0.03 -0.05 -0.24 -0.75 4.58 3.51 2b5pA12 CYS 11 HB2 -0.03 0.11 -0.25 -0.04 2.97 2.75 2b5pA12 CYS 11 HB3 -0.02 -0.02 0.09 -0.04 2.97 2.98