============================================================================= 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 11.905 2.205 0.762 -99.200 -91.000 HIS 9 0.900 17.745 10.074 -1.748 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b5qA6 VAL 1 HA -0.10 -0.03 0.08 -0.75 4.13 3.33 2b5qA6 VAL 1 HB -0.01 0.04 -0.17 -0.04 2.12 1.94 2b5qA6 VAL 1 HG13 0.01 -0.04 -0.05 -0.04 0.97 0.85 2b5qA6 VAL 1 HG23 -0.00 -0.01 -0.09 -0.04 0.95 0.81 2b5qA6 CYS 2 H -0.08 0.55 -0.06 -0.55 8.50 8.36 2b5qA6 CYS 2 HA -0.05 0.16 0.71 -0.75 4.58 4.65 2b5qA6 CYS 2 HB2 -0.09 0.09 -0.24 -0.04 2.97 2.68 2b5qA6 CYS 2 HB3 -0.13 -0.09 -0.56 -0.04 2.97 2.15 2b5qA6 CYS 3 H -0.15 0.39 -0.05 -0.55 8.50 8.14 2b5qA6 CYS 3 HA 0.01 0.16 0.76 -0.75 4.58 4.76 2b5qA6 CYS 3 HB2 -0.01 0.12 -0.00 -0.04 2.97 3.04 2b5qA6 CYS 3 HB3 -0.17 -0.12 0.23 -0.04 2.97 2.86 2b5qA6 GLY 4 H 0.06 0.20 0.01 -0.55 8.43 8.15 2b5qA6 GLY 4 HA2 0.08 0.03 0.37 -0.51 4.01 3.98 2b5qA6 GLY 4 HA3 0.14 0.05 0.54 -0.51 4.01 4.23 2b5qA6 TYR 5 H 0.13 0.44 -0.05 -0.55 8.29 8.25 2b5qA6 TYR 5 HA 0.00 0.24 0.67 -0.75 4.56 4.72 2b5qA6 TYR 5 HB2 0.02 0.08 -0.06 -0.04 3.06 3.05 2b5qA6 TYR 5 HB3 0.03 -0.01 0.15 -0.04 2.98 3.11 2b5qA6 TYR 5 HD2 0.01 0.04 0.06 -0.04 7.15 7.23 2b5qA6 TYR 5 HE2 0.00 0.03 0.02 -0.04 6.85 6.86 2b5qA6 LYS 6 H -0.77 0.14 0.12 -0.55 8.42 7.35 2b5qA6 LYS 6 HA -0.26 0.19 0.54 -0.75 4.32 4.04 2b5qA6 LYS 6 HB2 -0.37 -0.04 0.09 -0.04 1.87 1.51 2b5qA6 LYS 6 HB3 -0.23 0.04 0.03 -0.04 1.79 1.58 2b5qA6 LYS 6 HG2 -0.36 0.09 0.00 -0.04 1.46 1.16 2b5qA6 LYS 6 HG3 -1.13 -0.04 -0.01 -0.04 1.46 0.23 2b5qA6 LYS 6 HD2 -0.38 -0.03 0.02 -0.04 1.69 1.26 2b5qA6 LYS 6 HD3 -0.19 0.01 0.01 -0.04 1.68 1.46 2b5qA6 LYS 6 HE2 -0.14 0.04 -0.00 -0.04 2.99 2.84 2b5qA6 LYS 6 HE3 -0.22 0.00 -0.00 -0.04 2.99 2.72 2b5qA6 LEU 7 H -0.11 0.02 -0.05 -0.55 8.37 7.69 2b5qA6 LEU 7 HA -0.13 0.08 0.37 -0.75 4.35 3.92 2b5qA6 LEU 7 HB2 -0.18 0.02 0.15 -0.04 1.64 1.59 2b5qA6 LEU 7 HB3 -0.20 0.03 -0.03 -0.04 1.64 1.40 2b5qA6 LEU 7 HG 0.00 0.05 -0.01 -0.04 1.64 1.64 2b5qA6 LEU 7 HD13 0.10 -0.02 0.05 -0.04 0.93 1.02 2b5qA6 LEU 7 HD23 0.17 0.01 -0.00 -0.04 0.89 1.03 2b5qA6 CYS 8 H -0.13 0.17 0.16 -0.55 8.50 8.14 2b5qA6 CYS 8 HA -0.16 0.08 0.58 -0.75 4.58 4.33 2b5qA6 CYS 8 HB2 -0.06 -0.03 0.22 -0.04 2.97 3.06 2b5qA6 CYS 8 HB3 -0.05 0.05 0.13 -0.04 2.97 3.06 2b5qA6 HIS 9 H -0.49 0.36 0.00 -0.55 8.41 7.74 2b5qA6 HIS 9 HA 0.00 0.14 0.40 -0.75 4.63 4.42 2b5qA6 HIS 9 HB2 0.01 -0.02 0.00 -0.04 3.26 3.22 2b5qA6 HIS 9 HB3 0.01 0.02 0.06 -0.04 3.20 3.25 2b5qA6 HIS 9 HD2 0.01 0.00 -0.13 -0.04 6.97 6.80 2b5qA6 HIS 9 HE1 0.04 0.03 0.07 -0.04 7.75 7.85 2b5qA6 CYS 11 H 0.05 0.11 -0.03 -0.55 8.50 8.07 2b5qA6 CYS 11 HA 0.04 -0.05 0.04 -0.75 4.58 3.86 2b5qA6 CYS 11 HB2 0.04 0.07 -0.12 -0.04 2.97 2.93 2b5qA6 CYS 11 HB3 0.05 -0.03 -0.06 -0.04 2.97 2.89