============================================================================= 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 16.986 6.734 -3.310 -99.200 -91.000 HIS 9 0.900 19.179 16.466 -2.983 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b5pA5 VAL 1 HA -0.02 -0.04 0.19 -0.75 4.13 3.50 2b5pA5 VAL 1 HB -0.02 -0.03 0.10 -0.04 2.12 2.13 2b5pA5 VAL 1 HG13 -0.01 -0.00 -0.07 -0.04 0.97 0.85 2b5pA5 VAL 1 HG23 -0.00 -0.00 0.03 -0.04 0.95 0.94 2b5pA5 CYS 2 H -0.04 0.15 0.05 -0.55 8.50 8.12 2b5pA5 CYS 2 HA -0.09 0.00 0.21 -0.75 4.58 3.95 2b5pA5 CYS 2 HB2 -0.04 0.09 0.00 -0.04 2.97 2.98 2b5pA5 CYS 2 HB3 -0.04 0.02 0.11 -0.04 2.97 3.02 2b5pA5 CYS 3 H -0.17 0.10 0.09 -0.55 8.50 7.97 2b5pA5 CYS 3 HA -0.11 0.17 0.69 -0.75 4.58 4.57 2b5pA5 CYS 3 HB2 -0.27 -0.03 0.06 -0.04 2.97 2.69 2b5pA5 CYS 3 HB3 -0.20 0.15 -0.18 -0.04 2.97 2.70 2b5pA5 GLY 4 H -0.38 0.16 0.11 -0.55 8.43 7.78 2b5pA5 GLY 4 HA2 -0.10 0.07 0.46 -0.51 4.01 3.93 2b5pA5 GLY 4 HA3 -0.07 0.10 0.43 -0.51 4.01 3.95 2b5pA5 TYR 5 H -0.12 0.10 0.07 -0.55 8.29 7.79 2b5pA5 TYR 5 HA -0.03 0.10 0.56 -0.75 4.56 4.43 2b5pA5 TYR 5 HB2 -0.02 0.02 0.08 -0.04 3.06 3.10 2b5pA5 TYR 5 HB3 -0.02 0.06 0.13 -0.04 2.98 3.10 2b5pA5 TYR 5 HD2 -0.02 -0.01 -0.09 -0.04 7.15 6.99 2b5pA5 TYR 5 HE2 -0.01 0.05 -0.02 -0.04 6.85 6.82 2b5pA5 LYS 6 H 0.09 0.15 0.13 -0.55 8.42 8.23 2b5pA5 LYS 6 HA -0.27 0.21 0.18 -0.75 4.32 3.69 2b5pA5 LYS 6 HB2 0.05 -0.02 0.16 -0.04 1.87 2.02 2b5pA5 LYS 6 HB3 0.08 0.03 0.15 -0.04 1.79 2.01 2b5pA5 LYS 6 HG2 -0.00 -0.02 0.06 -0.04 1.46 1.46 2b5pA5 LYS 6 HG3 0.04 -0.01 0.05 -0.04 1.46 1.49 2b5pA5 LYS 6 HD2 0.01 -0.03 -0.00 -0.04 1.69 1.63 2b5pA5 LYS 6 HD3 -0.11 -0.01 -0.05 -0.04 1.68 1.47 2b5pA5 LYS 6 HE2 -0.17 0.02 -0.25 -0.04 2.99 2.56 2b5pA5 LYS 6 HE3 -0.06 -0.01 0.02 -0.04 2.99 2.89 2b5pA5 LEU 7 H 0.02 0.29 -0.34 -0.55 8.37 7.80 2b5pA5 LEU 7 HA 0.10 0.15 0.40 -0.75 4.35 4.25 2b5pA5 LEU 7 HB2 0.22 -0.02 0.04 -0.04 1.64 1.84 2b5pA5 LEU 7 HB3 0.09 0.03 0.01 -0.04 1.64 1.73 2b5pA5 LEU 7 HG 0.14 -0.01 -0.05 -0.04 1.64 1.68 2b5pA5 LEU 7 HD13 0.14 -0.01 -0.03 -0.04 0.93 1.00 2b5pA5 LEU 7 HD23 0.09 0.01 0.06 -0.04 0.89 1.00 2b5pA5 CYS 8 H -0.30 0.35 0.20 -0.55 8.50 8.20 2b5pA5 CYS 8 HA -0.13 0.16 0.63 -0.75 4.58 4.48 2b5pA5 CYS 8 HB2 -0.31 -0.09 0.23 -0.04 2.97 2.75 2b5pA5 CYS 8 HB3 -0.19 -0.03 0.15 -0.04 2.97 2.87 2b5pA5 HIS 9 H -0.02 0.24 0.07 -0.55 8.41 8.15 2b5pA5 HIS 9 HA -0.02 0.19 0.58 -0.75 4.63 4.62 2b5pA5 HIS 9 HB2 -0.01 0.04 0.04 -0.04 3.26 3.29 2b5pA5 HIS 9 HB3 -0.01 -0.01 0.03 -0.04 3.20 3.17 2b5pA5 HIS 9 HD2 -0.01 -0.02 -0.06 -0.04 6.97 6.84 2b5pA5 HIS 9 HE1 0.01 0.19 -0.13 -0.04 7.75 7.77 2b5pA5 CYS 11 H -0.01 0.10 -0.05 -0.55 8.50 7.99 2b5pA5 CYS 11 HA -0.03 -0.06 -0.12 -0.75 4.58 3.62 2b5pA5 CYS 11 HB2 -0.04 0.06 -0.12 -0.04 2.97 2.83 2b5pA5 CYS 11 HB3 -0.02 0.01 0.06 -0.04 2.97 2.97