============================================================================= 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 11.333 2.125 0.637 -99.200 -91.000 HIS 9 0.900 17.718 9.994 -1.552 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b5qA7 VAL 1 HA -0.15 0.02 0.19 -0.75 4.13 3.43 2b5qA7 VAL 1 HB -0.05 0.08 -0.03 -0.04 2.12 2.08 2b5qA7 VAL 1 HG13 -0.09 -0.04 0.01 -0.04 0.97 0.80 2b5qA7 VAL 1 HG23 -0.03 -0.02 -0.05 -0.04 0.95 0.81 2b5qA7 CYS 2 H -0.08 0.50 -0.14 -0.55 8.50 8.23 2b5qA7 CYS 2 HA -0.05 0.13 0.46 -0.75 4.58 4.37 2b5qA7 CYS 2 HB2 -0.08 0.14 -0.25 -0.04 2.97 2.74 2b5qA7 CYS 2 HB3 -0.12 -0.11 -0.55 -0.04 2.97 2.14 2b5qA7 CYS 3 H -0.14 0.31 -0.13 -0.55 8.50 8.00 2b5qA7 CYS 3 HA 0.02 0.13 0.74 -0.75 4.58 4.72 2b5qA7 CYS 3 HB2 -0.02 0.10 0.08 -0.04 2.97 3.09 2b5qA7 CYS 3 HB3 -0.15 -0.10 0.25 -0.04 2.97 2.92 2b5qA7 GLY 4 H 0.05 0.24 0.03 -0.55 8.43 8.20 2b5qA7 GLY 4 HA2 0.08 0.03 0.35 -0.51 4.01 3.96 2b5qA7 GLY 4 HA3 0.13 0.03 0.54 -0.51 4.01 4.20 2b5qA7 TYR 5 H 0.18 0.31 -0.01 -0.55 8.29 8.22 2b5qA7 TYR 5 HA 0.01 0.24 0.74 -0.75 4.56 4.79 2b5qA7 TYR 5 HB2 0.03 0.04 -0.01 -0.04 3.06 3.08 2b5qA7 TYR 5 HB3 0.04 -0.07 0.19 -0.04 2.98 3.10 2b5qA7 TYR 5 HD2 0.01 -0.04 0.05 -0.04 7.15 7.14 2b5qA7 TYR 5 HE2 0.01 0.01 -0.00 -0.04 6.85 6.82 2b5qA7 LYS 6 H 0.16 0.07 0.12 -0.55 8.42 8.22 2b5qA7 LYS 6 HA -0.19 0.22 0.57 -0.75 4.32 4.17 2b5qA7 LYS 6 HB2 0.00 -0.05 0.09 -0.04 1.87 1.87 2b5qA7 LYS 6 HB3 -0.09 0.04 -0.07 -0.04 1.79 1.63 2b5qA7 LYS 6 HG2 -0.32 0.12 -0.05 -0.04 1.46 1.16 2b5qA7 LYS 6 HG3 -1.00 -0.04 -0.12 -0.04 1.46 0.26 2b5qA7 LYS 6 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.63 2b5qA7 LYS 6 HD3 -0.07 0.00 -0.02 -0.04 1.68 1.55 2b5qA7 LYS 6 HE2 -0.16 0.05 -0.03 -0.04 2.99 2.82 2b5qA7 LYS 6 HE3 -0.19 -0.00 -0.02 -0.04 2.99 2.73 2b5qA7 LEU 7 H -0.01 -0.00 0.10 -0.55 8.37 7.91 2b5qA7 LEU 7 HA -0.10 0.10 0.45 -0.75 4.35 4.05 2b5qA7 LEU 7 HB2 -0.01 -0.02 0.14 -0.04 1.64 1.71 2b5qA7 LEU 7 HB3 -0.16 0.04 -0.08 -0.04 1.64 1.39 2b5qA7 LEU 7 HG 0.00 0.05 0.01 -0.04 1.64 1.66 2b5qA7 LEU 7 HD13 0.06 -0.00 -0.02 -0.04 0.93 0.92 2b5qA7 LEU 7 HD23 0.11 0.01 -0.01 -0.04 0.89 0.97 2b5qA7 CYS 8 H -0.12 0.18 0.15 -0.55 8.50 8.16 2b5qA7 CYS 8 HA -0.16 0.06 0.62 -0.75 4.58 4.34 2b5qA7 CYS 8 HB2 -0.06 -0.02 0.22 -0.04 2.97 3.07 2b5qA7 CYS 8 HB3 -0.05 0.05 0.13 -0.04 2.97 3.05 2b5qA7 HIS 9 H -0.56 0.40 0.04 -0.55 8.41 7.73 2b5qA7 HIS 9 HA 0.01 0.14 0.43 -0.75 4.63 4.45 2b5qA7 HIS 9 HB2 0.01 -0.02 -0.00 -0.04 3.26 3.21 2b5qA7 HIS 9 HB3 0.01 0.02 0.06 -0.04 3.20 3.25 2b5qA7 HIS 9 HD2 0.01 0.00 -0.12 -0.04 6.97 6.82 2b5qA7 HIS 9 HE1 0.04 0.01 0.11 -0.04 7.75 7.87 2b5qA7 CYS 11 H 0.04 0.10 -0.04 -0.55 8.50 8.06 2b5qA7 CYS 11 HA 0.04 -0.04 0.02 -0.75 4.58 3.84 2b5qA7 CYS 11 HB2 0.04 0.05 -0.03 -0.04 2.97 2.99 2b5qA7 CYS 11 HB3 0.04 -0.03 -0.06 -0.04 2.97 2.89