============================================================================= 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 17.410 6.666 -3.143 -99.200 -91.000 HIS 9 0.900 19.717 17.183 -2.398 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b5pA11 VAL 1 HA -0.02 -0.03 0.19 -0.75 4.13 3.52 2b5pA11 VAL 1 HB -0.01 -0.04 0.07 -0.04 2.12 2.10 2b5pA11 VAL 1 HG13 -0.01 0.01 -0.10 -0.04 0.97 0.83 2b5pA11 VAL 1 HG23 -0.00 0.00 0.02 -0.04 0.95 0.93 2b5pA11 CYS 2 H -0.03 0.19 -0.01 -0.55 8.50 8.11 2b5pA11 CYS 2 HA -0.05 0.08 0.16 -0.75 4.58 4.02 2b5pA11 CYS 2 HB2 -0.02 0.06 -0.05 -0.04 2.97 2.92 2b5pA11 CYS 2 HB3 -0.02 0.02 0.14 -0.04 2.97 3.06 2b5pA11 CYS 3 H -0.14 0.37 0.13 -0.55 8.50 8.31 2b5pA11 CYS 3 HA -0.08 0.11 0.34 -0.75 4.58 4.20 2b5pA11 CYS 3 HB2 -0.19 -0.02 0.04 -0.04 2.97 2.76 2b5pA11 CYS 3 HB3 -0.16 0.08 -0.01 -0.04 2.97 2.84 2b5pA11 GLY 4 H -0.30 0.14 0.04 -0.55 8.43 7.77 2b5pA11 GLY 4 HA2 -0.04 0.08 0.44 -0.51 4.01 3.98 2b5pA11 GLY 4 HA3 -0.02 0.07 0.37 -0.51 4.01 3.93 2b5pA11 TYR 5 H -0.08 0.10 0.08 -0.55 8.29 7.83 2b5pA11 TYR 5 HA 0.02 0.10 0.58 -0.75 4.56 4.51 2b5pA11 TYR 5 HB2 0.01 0.02 0.07 -0.04 3.06 3.12 2b5pA11 TYR 5 HB3 0.01 0.06 0.12 -0.04 2.98 3.13 2b5pA11 TYR 5 HD2 -0.00 -0.01 -0.06 -0.04 7.15 7.04 2b5pA11 TYR 5 HE2 -0.00 0.05 -0.01 -0.04 6.85 6.85 2b5pA11 LYS 6 H 0.14 0.16 0.13 -0.55 8.42 8.30 2b5pA11 LYS 6 HA 0.10 0.21 0.14 -0.75 4.32 4.02 2b5pA11 LYS 6 HB2 0.10 -0.02 0.15 -0.04 1.87 2.06 2b5pA11 LYS 6 HB3 0.22 0.03 0.12 -0.04 1.79 2.13 2b5pA11 LYS 6 HG2 0.09 -0.02 0.06 -0.04 1.46 1.55 2b5pA11 LYS 6 HG3 0.10 -0.01 0.04 -0.04 1.46 1.56 2b5pA11 LYS 6 HD2 0.05 -0.02 -0.01 -0.04 1.69 1.67 2b5pA11 LYS 6 HD3 0.17 -0.01 -0.04 -0.04 1.68 1.76 2b5pA11 LYS 6 HE2 0.08 0.04 -0.25 -0.04 2.99 2.82 2b5pA11 LYS 6 HE3 0.04 0.12 -0.02 -0.04 2.99 3.10 2b5pA11 LEU 7 H 0.10 0.19 -0.43 -0.55 8.37 7.69 2b5pA11 LEU 7 HA -0.11 0.16 0.51 -0.75 4.35 4.16 2b5pA11 LEU 7 HB2 0.16 -0.00 0.04 -0.04 1.64 1.80 2b5pA11 LEU 7 HB3 0.03 0.02 0.05 -0.04 1.64 1.69 2b5pA11 LEU 7 HG 0.17 -0.06 -0.04 -0.04 1.64 1.66 2b5pA11 LEU 7 HD13 0.11 0.00 -0.00 -0.04 0.93 1.00 2b5pA11 LEU 7 HD23 -0.00 0.03 0.05 -0.04 0.89 0.92 2b5pA11 CYS 8 H -0.15 0.35 0.18 -0.55 8.50 8.33 2b5pA11 CYS 8 HA -0.05 0.11 0.59 -0.75 4.58 4.48 2b5pA11 CYS 8 HB2 -0.19 -0.01 0.21 -0.04 2.97 2.94 2b5pA11 CYS 8 HB3 -0.10 0.04 0.20 -0.04 2.97 3.06 2b5pA11 HIS 9 H 0.07 0.26 0.07 -0.55 8.41 8.26 2b5pA11 HIS 9 HA -0.03 0.19 0.59 -0.75 4.63 4.63 2b5pA11 HIS 9 HB2 -0.01 0.05 0.03 -0.04 3.26 3.29 2b5pA11 HIS 9 HB3 -0.01 -0.02 0.04 -0.04 3.20 3.17 2b5pA11 HIS 9 HD2 -0.02 0.07 -0.47 -0.04 6.97 6.51 2b5pA11 HIS 9 HE1 0.00 -0.03 -0.02 -0.04 7.75 7.67 2b5pA11 CYS 11 H -0.00 0.09 -0.05 -0.55 8.50 7.99 2b5pA11 CYS 11 HA -0.01 -0.06 -0.25 -0.75 4.58 3.50 2b5pA11 CYS 11 HB2 -0.01 0.13 -0.09 -0.04 2.97 2.95 2b5pA11 CYS 11 HB3 -0.01 -0.02 0.13 -0.04 2.97 3.02