============================================================================= 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 16.636 6.429 -2.788 -99.200 -91.000 HIS 9 0.900 19.965 15.541 -2.906 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b5pA3 VAL 1 HA -0.03 -0.02 0.19 -0.75 4.13 3.51 2b5pA3 VAL 1 HB -0.02 -0.04 0.08 -0.04 2.12 2.09 2b5pA3 VAL 1 HG13 -0.02 0.00 -0.09 -0.04 0.97 0.82 2b5pA3 VAL 1 HG23 -0.01 0.01 0.03 -0.04 0.95 0.93 2b5pA3 CYS 2 H -0.04 0.18 0.01 -0.55 8.50 8.11 2b5pA3 CYS 2 HA -0.10 0.04 0.19 -0.75 4.58 3.96 2b5pA3 CYS 2 HB2 -0.04 0.03 -0.04 -0.04 2.97 2.87 2b5pA3 CYS 2 HB3 -0.04 0.04 0.14 -0.04 2.97 3.07 2b5pA3 CYS 3 H -0.17 0.37 0.27 -0.55 8.50 8.42 2b5pA3 CYS 3 HA -0.08 0.15 0.64 -0.75 4.58 4.53 2b5pA3 CYS 3 HB2 -0.14 -0.01 0.11 -0.04 2.97 2.89 2b5pA3 CYS 3 HB3 -0.15 0.08 0.07 -0.04 2.97 2.92 2b5pA3 GLY 4 H -0.24 0.12 -0.04 -0.55 8.43 7.73 2b5pA3 GLY 4 HA2 -0.09 0.04 0.28 -0.51 4.01 3.73 2b5pA3 GLY 4 HA3 -0.05 0.16 0.54 -0.51 4.01 4.15 2b5pA3 TYR 5 H -0.24 0.13 -0.25 -0.55 8.29 7.38 2b5pA3 TYR 5 HA -0.03 0.13 0.74 -0.75 4.56 4.64 2b5pA3 TYR 5 HB2 -0.02 0.01 0.07 -0.04 3.06 3.07 2b5pA3 TYR 5 HB3 -0.02 0.07 0.09 -0.04 2.98 3.08 2b5pA3 TYR 5 HD2 -0.03 0.03 -0.11 -0.04 7.15 7.00 2b5pA3 TYR 5 HE2 -0.02 0.04 -0.01 -0.04 6.85 6.82 2b5pA3 LYS 6 H 0.08 0.17 0.09 -0.55 8.42 8.21 2b5pA3 LYS 6 HA -0.30 0.22 0.07 -0.75 4.32 3.55 2b5pA3 LYS 6 HB2 0.07 -0.02 0.14 -0.04 1.87 2.03 2b5pA3 LYS 6 HB3 0.17 0.02 0.12 -0.04 1.79 2.07 2b5pA3 LYS 6 HG2 0.03 -0.00 0.05 -0.04 1.46 1.49 2b5pA3 LYS 6 HG3 0.07 -0.01 0.03 -0.04 1.46 1.51 2b5pA3 LYS 6 HD2 0.06 -0.02 -0.02 -0.04 1.69 1.67 2b5pA3 LYS 6 HD3 0.05 -0.00 -0.07 -0.04 1.68 1.61 2b5pA3 LYS 6 HE2 -0.13 -0.02 -0.40 -0.04 2.99 2.39 2b5pA3 LYS 6 HE3 -0.02 0.06 -0.01 -0.04 2.99 2.97 2b5pA3 LEU 7 H -0.10 0.31 -0.35 -0.55 8.37 7.68 2b5pA3 LEU 7 HA 0.01 0.16 0.50 -0.75 4.35 4.27 2b5pA3 LEU 7 HB2 0.08 -0.00 0.04 -0.04 1.64 1.72 2b5pA3 LEU 7 HB3 0.05 0.01 0.05 -0.04 1.64 1.71 2b5pA3 LEU 7 HG 0.23 -0.06 -0.09 -0.04 1.64 1.69 2b5pA3 LEU 7 HD13 0.14 0.00 -0.01 -0.04 0.93 1.02 2b5pA3 LEU 7 HD23 0.09 0.04 0.02 -0.04 0.89 0.99 2b5pA3 CYS 8 H -0.42 0.35 0.20 -0.55 8.50 8.07 2b5pA3 CYS 8 HA -0.18 0.10 0.68 -0.75 4.58 4.42 2b5pA3 CYS 8 HB2 -0.34 -0.12 0.24 -0.04 2.97 2.72 2b5pA3 CYS 8 HB3 -0.19 0.10 0.15 -0.04 2.97 2.98 2b5pA3 HIS 9 H -0.07 0.18 0.04 -0.55 8.41 8.02 2b5pA3 HIS 9 HA -0.03 0.20 0.53 -0.75 4.63 4.57 2b5pA3 HIS 9 HB2 -0.02 0.03 0.03 -0.04 3.26 3.26 2b5pA3 HIS 9 HB3 -0.02 -0.00 0.02 -0.04 3.20 3.15 2b5pA3 HIS 9 HD2 -0.01 -0.01 -0.09 -0.04 6.97 6.81 2b5pA3 HIS 9 HE1 0.01 0.13 -0.10 -0.04 7.75 7.74 2b5pA3 CYS 11 H 0.00 0.09 -0.03 -0.55 8.50 8.01 2b5pA3 CYS 11 HA -0.02 -0.07 -0.14 -0.75 4.58 3.58 2b5pA3 CYS 11 HB2 -0.03 0.12 -0.18 -0.04 2.97 2.84 2b5pA3 CYS 11 HB3 -0.01 -0.01 0.14 -0.04 2.97 3.05