============================================================================= 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 12.195 2.371 0.906 -99.200 -91.000 HIS 9 0.900 17.599 11.010 -1.975 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b5qA15 VAL 1 HA -0.16 -0.15 -0.12 -0.75 4.13 2.95 2b5qA15 VAL 1 HB -0.03 0.03 -0.33 -0.04 2.12 1.75 2b5qA15 VAL 1 HG13 -0.03 -0.02 -0.11 -0.04 0.97 0.78 2b5qA15 VAL 1 HG23 -0.00 0.00 -0.09 -0.04 0.95 0.82 2b5qA15 CYS 2 H -0.11 0.35 0.10 -0.55 8.50 8.29 2b5qA15 CYS 2 HA -0.05 0.18 0.74 -0.75 4.58 4.69 2b5qA15 CYS 2 HB2 -0.09 0.02 -0.17 -0.04 2.97 2.69 2b5qA15 CYS 2 HB3 -0.12 -0.14 -0.32 -0.04 2.97 2.34 2b5qA15 CYS 3 H -0.11 0.14 0.09 -0.55 8.50 8.08 2b5qA15 CYS 3 HA 0.02 0.09 0.42 -0.75 4.58 4.36 2b5qA15 CYS 3 HB2 0.04 0.06 0.14 -0.04 2.97 3.16 2b5qA15 CYS 3 HB3 0.02 0.10 0.26 -0.04 2.97 3.32 2b5qA15 GLY 4 H 0.05 0.21 -0.03 -0.55 8.43 8.11 2b5qA15 GLY 4 HA2 0.08 0.04 0.38 -0.51 4.01 3.99 2b5qA15 GLY 4 HA3 0.12 0.07 0.56 -0.51 4.01 4.25 2b5qA15 TYR 5 H 0.11 0.40 0.09 -0.55 8.29 8.34 2b5qA15 TYR 5 HA -0.00 0.26 0.56 -0.75 4.56 4.62 2b5qA15 TYR 5 HB2 0.01 0.07 0.04 -0.04 3.06 3.14 2b5qA15 TYR 5 HB3 0.01 0.02 0.13 -0.04 2.98 3.10 2b5qA15 TYR 5 HD2 -0.00 0.06 0.06 -0.04 7.15 7.23 2b5qA15 TYR 5 HE2 -0.00 0.04 0.03 -0.04 6.85 6.87 2b5qA15 LYS 6 H -1.28 0.20 0.07 -0.55 8.42 6.86 2b5qA15 LYS 6 HA -0.28 0.11 0.44 -0.75 4.32 3.84 2b5qA15 LYS 6 HB2 -0.53 -0.01 0.17 -0.04 1.87 1.46 2b5qA15 LYS 6 HB3 -0.27 0.05 0.20 -0.04 1.79 1.72 2b5qA15 LYS 6 HG2 -0.35 0.14 -0.02 -0.04 1.46 1.19 2b5qA15 LYS 6 HG3 -1.10 -0.05 0.01 -0.04 1.46 0.28 2b5qA15 LYS 6 HD2 -0.30 -0.03 0.04 -0.04 1.69 1.37 2b5qA15 LYS 6 HD3 -0.19 0.01 0.03 -0.04 1.68 1.50 2b5qA15 LYS 6 HE2 -0.12 0.07 -0.01 -0.04 2.99 2.89 2b5qA15 LYS 6 HE3 -0.07 -0.01 0.01 -0.04 2.99 2.87 2b5qA15 LEU 7 H -0.18 0.35 -0.58 -0.55 8.37 7.42 2b5qA15 LEU 7 HA -0.18 0.16 0.53 -0.75 4.35 4.10 2b5qA15 LEU 7 HB2 -0.33 0.19 0.16 -0.04 1.64 1.61 2b5qA15 LEU 7 HB3 -0.65 0.01 0.01 -0.04 1.64 0.98 2b5qA15 LEU 7 HG -0.01 -0.12 -0.33 -0.04 1.64 1.13 2b5qA15 LEU 7 HD13 0.18 -0.00 0.01 -0.04 0.93 1.08 2b5qA15 LEU 7 HD23 0.02 0.03 -0.07 -0.04 0.89 0.83 2b5qA15 CYS 8 H -0.14 0.22 0.12 -0.55 8.50 8.15 2b5qA15 CYS 8 HA -0.11 0.18 0.65 -0.75 4.58 4.55 2b5qA15 CYS 8 HB2 -0.06 0.00 0.17 -0.04 2.97 3.05 2b5qA15 CYS 8 HB3 -0.04 0.03 0.16 -0.04 2.97 3.07 2b5qA15 HIS 9 H -0.44 0.42 -0.43 -0.55 8.41 7.42 2b5qA15 HIS 9 HA 0.00 0.18 0.59 -0.75 4.63 4.65 2b5qA15 HIS 9 HB2 0.01 0.03 0.05 -0.04 3.26 3.31 2b5qA15 HIS 9 HB3 0.01 -0.00 0.01 -0.04 3.20 3.17 2b5qA15 HIS 9 HD2 0.02 -0.01 -0.02 -0.04 6.97 6.90 2b5qA15 HIS 9 HE1 0.02 0.06 -0.01 -0.04 7.75 7.78 2b5qA15 CYS 11 H 0.07 0.11 -0.02 -0.55 8.50 8.11 2b5qA15 CYS 11 HA 0.03 -0.04 -0.02 -0.75 4.58 3.79 2b5qA15 CYS 11 HB2 0.06 0.04 0.18 -0.04 2.97 3.21 2b5qA15 CYS 11 HB3 0.04 -0.04 0.03 -0.04 2.97 2.97