============================================================================= 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 17.425 6.544 -3.054 -99.200 -91.000 HIS 9 0.900 19.292 17.660 -2.770 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b5pA13 VAL 1 HA -0.01 -0.03 0.19 -0.75 4.13 3.52 2b5pA13 VAL 1 HB -0.01 -0.01 0.07 -0.04 2.12 2.12 2b5pA13 VAL 1 HG13 -0.01 -0.00 -0.11 -0.04 0.97 0.81 2b5pA13 VAL 1 HG23 -0.00 -0.00 0.02 -0.04 0.95 0.93 2b5pA13 CYS 2 H -0.03 0.21 -0.00 -0.55 8.50 8.13 2b5pA13 CYS 2 HA -0.07 0.06 0.17 -0.75 4.58 3.98 2b5pA13 CYS 2 HB2 -0.03 0.11 -0.04 -0.04 2.97 2.97 2b5pA13 CYS 2 HB3 -0.04 0.02 0.14 -0.04 2.97 3.06 2b5pA13 CYS 3 H -0.17 0.35 0.19 -0.55 8.50 8.32 2b5pA13 CYS 3 HA -0.14 0.11 0.30 -0.75 4.58 4.10 2b5pA13 CYS 3 HB2 -0.43 -0.02 0.05 -0.04 2.97 2.53 2b5pA13 CYS 3 HB3 -0.24 0.09 0.02 -0.04 2.97 2.80 2b5pA13 GLY 4 H -0.34 0.14 -0.02 -0.55 8.43 7.68 2b5pA13 GLY 4 HA2 -0.10 0.07 0.38 -0.51 4.01 3.85 2b5pA13 GLY 4 HA3 -0.09 0.12 0.46 -0.51 4.01 3.99 2b5pA13 TYR 5 H -0.27 0.13 0.01 -0.55 8.29 7.61 2b5pA13 TYR 5 HA -0.03 0.07 0.57 -0.75 4.56 4.43 2b5pA13 TYR 5 HB2 -0.01 0.03 0.06 -0.04 3.06 3.09 2b5pA13 TYR 5 HB3 -0.01 0.06 0.12 -0.04 2.98 3.11 2b5pA13 TYR 5 HD2 -0.01 -0.03 -0.02 -0.04 7.15 7.05 2b5pA13 TYR 5 HE2 -0.00 0.05 -0.00 -0.04 6.85 6.85 2b5pA13 LYS 6 H 0.04 0.18 0.16 -0.55 8.42 8.25 2b5pA13 LYS 6 HA -0.17 0.21 0.10 -0.75 4.32 3.71 2b5pA13 LYS 6 HB2 -0.02 -0.03 0.14 -0.04 1.87 1.93 2b5pA13 LYS 6 HB3 -0.14 0.03 0.14 -0.04 1.79 1.78 2b5pA13 LYS 6 HG2 -0.05 0.01 0.08 -0.04 1.46 1.46 2b5pA13 LYS 6 HG3 -0.05 -0.02 0.05 -0.04 1.46 1.40 2b5pA13 LYS 6 HD2 -0.11 -0.03 0.00 -0.04 1.69 1.51 2b5pA13 LYS 6 HD3 -0.28 0.00 -0.04 -0.04 1.68 1.32 2b5pA13 LYS 6 HE2 -0.14 -0.02 -0.24 -0.04 2.99 2.55 2b5pA13 LYS 6 HE3 -0.09 0.02 0.01 -0.04 2.99 2.89 2b5pA13 LEU 7 H 0.14 0.21 -0.52 -0.55 8.37 7.65 2b5pA13 LEU 7 HA 0.12 0.12 0.63 -0.75 4.35 4.47 2b5pA13 LEU 7 HB2 0.28 0.00 0.06 -0.04 1.64 1.94 2b5pA13 LEU 7 HB3 0.13 0.01 -0.00 -0.04 1.64 1.75 2b5pA13 LEU 7 HG 0.13 -0.04 -0.03 -0.04 1.64 1.66 2b5pA13 LEU 7 HD13 0.12 -0.00 -0.01 -0.04 0.93 1.00 2b5pA13 LEU 7 HD23 0.08 0.01 0.04 -0.04 0.89 0.98 2b5pA13 CYS 8 H -0.11 0.40 0.14 -0.55 8.50 8.38 2b5pA13 CYS 8 HA -0.02 0.08 0.51 -0.75 4.58 4.39 2b5pA13 CYS 8 HB2 -0.22 -0.04 0.17 -0.04 2.97 2.84 2b5pA13 CYS 8 HB3 -0.12 0.08 0.15 -0.04 2.97 3.03 2b5pA13 HIS 9 H 0.11 0.23 0.12 -0.55 8.41 8.32 2b5pA13 HIS 9 HA -0.02 0.18 0.52 -0.75 4.63 4.55 2b5pA13 HIS 9 HB2 -0.00 0.04 0.08 -0.04 3.26 3.33 2b5pA13 HIS 9 HB3 -0.01 -0.02 0.06 -0.04 3.20 3.19 2b5pA13 HIS 9 HD2 0.01 0.13 -0.14 -0.04 6.97 6.92 2b5pA13 HIS 9 HE1 0.00 -0.04 -0.01 -0.04 7.75 7.66 2b5pA13 CYS 11 H -0.00 0.10 -0.06 -0.55 8.50 8.00 2b5pA13 CYS 11 HA -0.02 -0.05 -0.16 -0.75 4.58 3.59 2b5pA13 CYS 11 HB2 -0.03 0.08 -0.12 -0.04 2.97 2.87 2b5pA13 CYS 11 HB3 -0.01 -0.01 0.06 -0.04 2.97 2.97