============================================================================= 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 11.087 2.120 0.748 -99.200 -91.000 HIS 9 0.900 17.896 10.421 -1.570 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b5qA9 VAL 1 HA -0.16 0.01 0.22 -0.75 4.13 3.45 2b5qA9 VAL 1 HB -0.05 0.07 -0.05 -0.04 2.12 2.05 2b5qA9 VAL 1 HG13 -0.10 -0.03 -0.01 -0.04 0.97 0.79 2b5qA9 VAL 1 HG23 -0.03 -0.02 -0.03 -0.04 0.95 0.83 2b5qA9 CYS 2 H -0.07 0.43 -0.10 -0.55 8.50 8.21 2b5qA9 CYS 2 HA -0.04 0.13 0.61 -0.75 4.58 4.52 2b5qA9 CYS 2 HB2 -0.08 0.12 -0.33 -0.04 2.97 2.64 2b5qA9 CYS 2 HB3 -0.10 -0.08 -0.57 -0.04 2.97 2.18 2b5qA9 CYS 3 H -0.09 0.42 -0.12 -0.55 8.50 8.17 2b5qA9 CYS 3 HA 0.04 0.12 0.72 -0.75 4.58 4.71 2b5qA9 CYS 3 HB2 0.03 0.06 -0.01 -0.04 2.97 3.01 2b5qA9 CYS 3 HB3 -0.02 0.02 0.21 -0.04 2.97 3.14 2b5qA9 GLY 4 H 0.07 0.22 0.03 -0.55 8.43 8.20 2b5qA9 GLY 4 HA2 0.08 0.04 0.35 -0.51 4.01 3.97 2b5qA9 GLY 4 HA3 0.13 0.03 0.52 -0.51 4.01 4.18 2b5qA9 TYR 5 H 0.17 0.27 0.00 -0.55 8.29 8.19 2b5qA9 TYR 5 HA 0.01 0.23 0.66 -0.75 4.56 4.71 2b5qA9 TYR 5 HB2 0.02 0.06 -0.01 -0.04 3.06 3.09 2b5qA9 TYR 5 HB3 0.03 -0.07 0.17 -0.04 2.98 3.06 2b5qA9 TYR 5 HD2 0.01 -0.02 0.05 -0.04 7.15 7.15 2b5qA9 TYR 5 HE2 0.00 0.01 -0.00 -0.04 6.85 6.82 2b5qA9 LYS 6 H 0.10 0.06 0.13 -0.55 8.42 8.16 2b5qA9 LYS 6 HA -0.20 0.22 0.62 -0.75 4.32 4.20 2b5qA9 LYS 6 HB2 -0.07 -0.06 0.08 -0.04 1.87 1.79 2b5qA9 LYS 6 HB3 -0.13 0.04 -0.05 -0.04 1.79 1.61 2b5qA9 LYS 6 HG2 -0.37 0.14 -0.06 -0.04 1.46 1.13 2b5qA9 LYS 6 HG3 -1.19 -0.05 -0.15 -0.04 1.46 0.03 2b5qA9 LYS 6 HD2 -0.06 -0.04 -0.01 -0.04 1.69 1.54 2b5qA9 LYS 6 HD3 -0.11 0.01 -0.02 -0.04 1.68 1.51 2b5qA9 LYS 6 HE2 -0.19 0.06 -0.02 -0.04 2.99 2.79 2b5qA9 LYS 6 HE3 -0.27 -0.01 -0.03 -0.04 2.99 2.64 2b5qA9 LEU 7 H -0.03 -0.01 0.13 -0.55 8.37 7.92 2b5qA9 LEU 7 HA -0.13 0.10 0.42 -0.75 4.35 3.99 2b5qA9 LEU 7 HB2 -0.14 -0.00 0.16 -0.04 1.64 1.62 2b5qA9 LEU 7 HB3 -0.48 0.01 -0.06 -0.04 1.64 1.06 2b5qA9 LEU 7 HG -0.04 0.04 0.02 -0.04 1.64 1.62 2b5qA9 LEU 7 HD13 0.04 -0.01 0.00 -0.04 0.93 0.93 2b5qA9 LEU 7 HD23 0.12 0.01 -0.00 -0.04 0.89 0.98 2b5qA9 CYS 8 H -0.16 0.16 0.14 -0.55 8.50 8.10 2b5qA9 CYS 8 HA -0.15 0.11 0.66 -0.75 4.58 4.44 2b5qA9 CYS 8 HB2 -0.07 -0.02 0.22 -0.04 2.97 3.05 2b5qA9 CYS 8 HB3 -0.06 0.04 0.17 -0.04 2.97 3.09 2b5qA9 HIS 9 H -0.58 0.29 -0.23 -0.55 8.41 7.35 2b5qA9 HIS 9 HA 0.00 0.12 0.32 -0.75 4.63 4.33 2b5qA9 HIS 9 HB2 0.01 -0.00 -0.01 -0.04 3.26 3.21 2b5qA9 HIS 9 HB3 0.01 0.03 0.06 -0.04 3.20 3.26 2b5qA9 HIS 9 HD2 0.01 0.01 -0.06 -0.04 6.97 6.89 2b5qA9 HIS 9 HE1 0.03 0.10 0.07 -0.04 7.75 7.90 2b5qA9 CYS 11 H 0.06 0.08 -0.04 -0.55 8.50 8.05 2b5qA9 CYS 11 HA 0.05 -0.04 0.04 -0.75 4.58 3.87 2b5qA9 CYS 11 HB2 0.05 0.06 -0.09 -0.04 2.97 2.96 2b5qA9 CYS 11 HB3 0.05 -0.02 -0.05 -0.04 2.97 2.91