============================================================================= 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 11.278 2.420 0.938 -99.200 -91.000 HIS 9 0.900 17.574 11.114 -1.732 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b5qA2 VAL 1 HA -0.21 -0.17 -0.24 -0.75 4.13 2.76 2b5qA2 VAL 1 HB -0.05 0.08 -0.31 -0.04 2.12 1.80 2b5qA2 VAL 1 HG13 -0.10 -0.04 -0.05 -0.04 0.97 0.74 2b5qA2 VAL 1 HG23 -0.02 -0.00 -0.05 -0.04 0.95 0.84 2b5qA2 CYS 2 H -0.12 0.47 0.07 -0.55 8.50 8.37 2b5qA2 CYS 2 HA -0.06 0.16 0.65 -0.75 4.58 4.57 2b5qA2 CYS 2 HB2 -0.10 0.01 -0.15 -0.04 2.97 2.69 2b5qA2 CYS 2 HB3 -0.13 -0.12 -0.33 -0.04 2.97 2.36 2b5qA2 CYS 3 H -0.14 0.26 0.10 -0.55 8.50 8.18 2b5qA2 CYS 3 HA 0.02 0.11 0.41 -0.75 4.58 4.36 2b5qA2 CYS 3 HB2 0.04 0.05 0.20 -0.04 2.97 3.23 2b5qA2 CYS 3 HB3 -0.03 0.03 0.27 -0.04 2.97 3.19 2b5qA2 GLY 4 H 0.04 0.20 -0.05 -0.55 8.43 8.08 2b5qA2 GLY 4 HA2 0.08 0.03 0.36 -0.51 4.01 3.97 2b5qA2 GLY 4 HA3 0.12 0.05 0.52 -0.51 4.01 4.19 2b5qA2 TYR 5 H 0.14 0.29 0.18 -0.55 8.29 8.34 2b5qA2 TYR 5 HA -0.00 0.27 0.63 -0.75 4.56 4.70 2b5qA2 TYR 5 HB2 0.01 0.05 0.06 -0.04 3.06 3.14 2b5qA2 TYR 5 HB3 0.01 0.02 0.13 -0.04 2.98 3.10 2b5qA2 TYR 5 HD2 -0.00 0.06 0.06 -0.04 7.15 7.22 2b5qA2 TYR 5 HE2 -0.00 0.03 0.02 -0.04 6.85 6.86 2b5qA2 LYS 6 H -0.73 0.19 0.06 -0.55 8.42 7.38 2b5qA2 LYS 6 HA -0.22 0.08 0.53 -0.75 4.32 3.96 2b5qA2 LYS 6 HB2 -0.29 -0.01 0.17 -0.04 1.87 1.69 2b5qA2 LYS 6 HB3 -0.20 0.04 0.17 -0.04 1.79 1.76 2b5qA2 LYS 6 HG2 -0.36 0.18 -0.03 -0.04 1.46 1.22 2b5qA2 LYS 6 HG3 -1.10 -0.07 -0.00 -0.04 1.46 0.25 2b5qA2 LYS 6 HD2 -0.25 -0.04 0.04 -0.04 1.69 1.40 2b5qA2 LYS 6 HD3 -0.17 0.01 0.02 -0.04 1.68 1.50 2b5qA2 LYS 6 HE2 -0.19 0.09 -0.01 -0.04 2.99 2.84 2b5qA2 LYS 6 HE3 -0.28 -0.02 0.01 -0.04 2.99 2.65 2b5qA2 LEU 7 H -0.13 0.34 -0.63 -0.55 8.37 7.40 2b5qA2 LEU 7 HA -0.13 0.15 0.73 -0.75 4.35 4.35 2b5qA2 LEU 7 HB2 -0.22 0.11 0.12 -0.04 1.64 1.60 2b5qA2 LEU 7 HB3 -0.43 0.01 -0.02 -0.04 1.64 1.17 2b5qA2 LEU 7 HG 0.02 0.06 -0.07 -0.04 1.64 1.61 2b5qA2 LEU 7 HD13 0.13 -0.02 -0.21 -0.04 0.93 0.79 2b5qA2 LEU 7 HD23 0.18 0.01 -0.02 -0.04 0.89 1.01 2b5qA2 CYS 8 H -0.13 0.22 0.06 -0.55 8.50 8.10 2b5qA2 CYS 8 HA -0.14 0.12 0.62 -0.75 4.58 4.43 2b5qA2 CYS 8 HB2 -0.06 0.00 0.18 -0.04 2.97 3.06 2b5qA2 CYS 8 HB3 -0.05 0.04 0.09 -0.04 2.97 3.01 2b5qA2 HIS 9 H -0.38 0.42 0.01 -0.55 8.41 7.91 2b5qA2 HIS 9 HA 0.00 0.22 0.62 -0.75 4.63 4.71 2b5qA2 HIS 9 HB2 0.01 0.03 0.04 -0.04 3.26 3.30 2b5qA2 HIS 9 HB3 0.01 0.03 -0.12 -0.04 3.20 3.08 2b5qA2 HIS 9 HD2 0.02 -0.01 -0.09 -0.04 6.97 6.84 2b5qA2 HIS 9 HE1 0.02 0.05 -0.04 -0.04 7.75 7.74 2b5qA2 CYS 11 H 0.09 0.09 0.01 -0.55 8.50 8.15 2b5qA2 CYS 11 HA 0.02 -0.04 0.03 -0.75 4.58 3.84 2b5qA2 CYS 11 HB2 0.07 0.03 0.16 -0.04 2.97 3.20 2b5qA2 CYS 11 HB3 0.05 -0.03 0.02 -0.04 2.97 2.96