============================================================================= 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 11.051 2.329 0.474 -99.200 -91.000 HIS 9 0.900 18.061 10.911 -1.356 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b5qA4 VAL 1 HA -0.13 -0.09 0.01 -0.75 4.13 3.16 2b5qA4 VAL 1 HB -0.03 0.03 -0.31 -0.04 2.12 1.77 2b5qA4 VAL 1 HG13 -0.04 -0.01 -0.03 -0.04 0.97 0.84 2b5qA4 VAL 1 HG23 -0.01 -0.01 -0.10 -0.04 0.95 0.80 2b5qA4 CYS 2 H -0.10 0.42 0.05 -0.55 8.50 8.33 2b5qA4 CYS 2 HA -0.06 0.15 0.71 -0.75 4.58 4.63 2b5qA4 CYS 2 HB2 -0.09 0.03 -0.14 -0.04 2.97 2.73 2b5qA4 CYS 2 HB3 -0.13 -0.05 -0.54 -0.04 2.97 2.21 2b5qA4 CYS 3 H -0.13 0.22 -0.03 -0.55 8.50 8.01 2b5qA4 CYS 3 HA 0.00 0.08 0.32 -0.75 4.58 4.23 2b5qA4 CYS 3 HB2 0.00 0.14 0.26 -0.04 2.97 3.33 2b5qA4 CYS 3 HB3 -0.22 -0.05 0.23 -0.04 2.97 2.89 2b5qA4 GLY 4 H 0.04 0.21 -0.04 -0.55 8.43 8.09 2b5qA4 GLY 4 HA2 0.07 0.03 0.37 -0.51 4.01 3.98 2b5qA4 GLY 4 HA3 0.11 0.05 0.57 -0.51 4.01 4.24 2b5qA4 TYR 5 H 0.15 0.36 0.06 -0.55 8.29 8.31 2b5qA4 TYR 5 HA 0.00 0.25 0.64 -0.75 4.56 4.70 2b5qA4 TYR 5 HB2 0.01 0.06 -0.01 -0.04 3.06 3.09 2b5qA4 TYR 5 HB3 0.02 -0.00 0.18 -0.04 2.98 3.13 2b5qA4 TYR 5 HD2 0.01 0.03 0.08 -0.04 7.15 7.23 2b5qA4 TYR 5 HE2 0.00 0.02 0.02 -0.04 6.85 6.86 2b5qA4 LYS 6 H -0.26 0.17 0.12 -0.55 8.42 7.89 2b5qA4 LYS 6 HA -0.21 0.13 0.45 -0.75 4.32 3.94 2b5qA4 LYS 6 HB2 -0.16 -0.01 0.09 -0.04 1.87 1.76 2b5qA4 LYS 6 HB3 -0.16 0.04 0.12 -0.04 1.79 1.76 2b5qA4 LYS 6 HG2 -0.36 0.09 -0.02 -0.04 1.46 1.12 2b5qA4 LYS 6 HG3 -1.16 -0.05 -0.03 -0.04 1.46 0.17 2b5qA4 LYS 6 HD2 -0.19 -0.02 0.02 -0.04 1.69 1.46 2b5qA4 LYS 6 HD3 -0.15 0.01 0.02 -0.04 1.68 1.52 2b5qA4 LYS 6 HE2 -0.19 0.04 -0.01 -0.04 2.99 2.79 2b5qA4 LYS 6 HE3 -0.39 0.00 -0.00 -0.04 2.99 2.55 2b5qA4 LEU 7 H -0.04 0.07 -0.21 -0.55 8.37 7.64 2b5qA4 LEU 7 HA -0.08 0.10 0.53 -0.75 4.35 4.15 2b5qA4 LEU 7 HB2 -0.08 0.04 0.11 -0.04 1.64 1.67 2b5qA4 LEU 7 HB3 -0.10 0.06 -0.08 -0.04 1.64 1.47 2b5qA4 LEU 7 HG 0.05 0.04 -0.03 -0.04 1.64 1.66 2b5qA4 LEU 7 HD13 0.14 -0.03 0.03 -0.04 0.93 1.03 2b5qA4 LEU 7 HD23 0.17 0.01 -0.02 -0.04 0.89 1.01 2b5qA4 CYS 8 H -0.12 0.18 0.15 -0.55 8.50 8.16 2b5qA4 CYS 8 HA -0.18 0.10 0.54 -0.75 4.58 4.28 2b5qA4 CYS 8 HB2 -0.06 -0.02 0.19 -0.04 2.97 3.05 2b5qA4 CYS 8 HB3 -0.06 0.02 0.03 -0.04 2.97 2.93 2b5qA4 HIS 9 H -0.40 0.36 0.09 -0.55 8.41 7.92 2b5qA4 HIS 9 HA 0.00 0.17 0.42 -0.75 4.63 4.47 2b5qA4 HIS 9 HB2 0.01 0.01 0.04 -0.04 3.26 3.27 2b5qA4 HIS 9 HB3 0.01 0.08 -0.06 -0.04 3.20 3.18 2b5qA4 HIS 9 HD2 0.01 -0.00 -0.20 -0.04 6.97 6.73 2b5qA4 HIS 9 HE1 0.02 0.10 -0.00 -0.04 7.75 7.83 2b5qA4 CYS 11 H 0.05 0.10 0.01 -0.55 8.50 8.12 2b5qA4 CYS 11 HA 0.05 -0.04 -0.05 -0.75 4.58 3.79 2b5qA4 CYS 11 HB2 0.06 0.03 0.22 -0.04 2.97 3.24 2b5qA4 CYS 11 HB3 0.06 -0.04 0.00 -0.04 2.97 2.95