============================================================================= 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 16.543 6.597 -3.192 -99.200 -91.000 HIS 9 0.900 19.766 16.100 -3.209 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b5pA6 VAL 1 HA -0.03 -0.03 0.20 -0.75 4.13 3.51 2b5pA6 VAL 1 HB -0.02 -0.04 0.09 -0.04 2.12 2.11 2b5pA6 VAL 1 HG13 -0.02 0.01 -0.08 -0.04 0.97 0.84 2b5pA6 VAL 1 HG23 -0.01 -0.00 0.03 -0.04 0.95 0.93 2b5pA6 CYS 2 H -0.04 0.19 0.01 -0.55 8.50 8.11 2b5pA6 CYS 2 HA -0.07 0.07 0.03 -0.75 4.58 3.86 2b5pA6 CYS 2 HB2 -0.03 0.12 -0.00 -0.04 2.97 3.02 2b5pA6 CYS 2 HB3 -0.03 0.01 0.15 -0.04 2.97 3.06 2b5pA6 CYS 3 H -0.16 0.45 0.24 -0.55 8.50 8.50 2b5pA6 CYS 3 HA -0.08 0.14 0.58 -0.75 4.58 4.47 2b5pA6 CYS 3 HB2 -0.13 -0.02 0.05 -0.04 2.97 2.83 2b5pA6 CYS 3 HB3 -0.16 0.07 -0.02 -0.04 2.97 2.82 2b5pA6 GLY 4 H -0.27 0.15 0.08 -0.55 8.43 7.85 2b5pA6 GLY 4 HA2 -0.08 0.06 0.33 -0.51 4.01 3.81 2b5pA6 GLY 4 HA3 -0.04 0.14 0.69 -0.51 4.01 4.29 2b5pA6 TYR 5 H -0.05 0.12 -0.01 -0.55 8.29 7.79 2b5pA6 TYR 5 HA -0.05 0.10 0.59 -0.75 4.56 4.45 2b5pA6 TYR 5 HB2 -0.03 0.02 0.08 -0.04 3.06 3.08 2b5pA6 TYR 5 HB3 -0.03 0.06 0.11 -0.04 2.98 3.08 2b5pA6 TYR 5 HD2 -0.03 0.00 -0.08 -0.04 7.15 7.00 2b5pA6 TYR 5 HE2 -0.02 0.05 -0.02 -0.04 6.85 6.82 2b5pA6 LYS 6 H 0.05 0.16 0.13 -0.55 8.42 8.20 2b5pA6 LYS 6 HA -0.42 0.20 0.02 -0.75 4.32 3.37 2b5pA6 LYS 6 HB2 0.02 -0.01 0.14 -0.04 1.87 1.97 2b5pA6 LYS 6 HB3 -0.02 0.03 0.14 -0.04 1.79 1.89 2b5pA6 LYS 6 HG2 -0.01 -0.03 0.08 -0.04 1.46 1.46 2b5pA6 LYS 6 HG3 0.04 -0.00 0.04 -0.04 1.46 1.50 2b5pA6 LYS 6 HD2 0.03 -0.02 -0.00 -0.04 1.69 1.65 2b5pA6 LYS 6 HD3 -0.08 -0.01 -0.05 -0.04 1.68 1.50 2b5pA6 LYS 6 HE2 -0.21 0.05 -0.31 -0.04 2.99 2.47 2b5pA6 LYS 6 HE3 -0.06 0.05 0.03 -0.04 2.99 2.97 2b5pA6 LEU 7 H -0.04 0.24 -0.42 -0.55 8.37 7.60 2b5pA6 LEU 7 HA 0.01 0.15 0.54 -0.75 4.35 4.30 2b5pA6 LEU 7 HB2 0.13 -0.02 0.06 -0.04 1.64 1.77 2b5pA6 LEU 7 HB3 0.04 0.02 0.03 -0.04 1.64 1.69 2b5pA6 LEU 7 HG 0.11 -0.02 -0.07 -0.04 1.64 1.62 2b5pA6 LEU 7 HD13 0.16 -0.00 -0.02 -0.04 0.93 1.03 2b5pA6 LEU 7 HD23 0.07 0.01 0.05 -0.04 0.89 0.98 2b5pA6 CYS 8 H -0.35 0.48 0.20 -0.55 8.50 8.29 2b5pA6 CYS 8 HA -0.13 0.11 0.66 -0.75 4.58 4.47 2b5pA6 CYS 8 HB2 -0.33 -0.10 0.24 -0.04 2.97 2.73 2b5pA6 CYS 8 HB3 -0.19 0.09 0.18 -0.04 2.97 3.01 2b5pA6 HIS 9 H 0.00 0.23 -0.01 -0.55 8.41 8.10 2b5pA6 HIS 9 HA -0.03 0.19 0.53 -0.75 4.63 4.56 2b5pA6 HIS 9 HB2 -0.02 0.03 0.03 -0.04 3.26 3.27 2b5pA6 HIS 9 HB3 -0.01 -0.01 0.03 -0.04 3.20 3.17 2b5pA6 HIS 9 HD2 -0.01 -0.01 -0.05 -0.04 6.97 6.86 2b5pA6 HIS 9 HE1 0.01 0.12 -0.01 -0.04 7.75 7.82 2b5pA6 CYS 11 H -0.00 0.09 -0.06 -0.55 8.50 7.99 2b5pA6 CYS 11 HA -0.02 -0.06 -0.19 -0.75 4.58 3.56 2b5pA6 CYS 11 HB2 -0.02 0.08 -0.04 -0.04 2.97 2.95 2b5pA6 CYS 11 HB3 -0.01 -0.01 0.08 -0.04 2.97 2.99