============================================================================= 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 17.006 6.594 -3.015 -99.200 -91.000 HIS 9 0.900 19.218 16.099 -3.257 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b5pA4 VAL 1 HA -0.03 -0.02 0.21 -0.75 4.13 3.53 2b5pA4 VAL 1 HB -0.02 -0.03 0.08 -0.04 2.12 2.11 2b5pA4 VAL 1 HG13 -0.02 0.01 -0.08 -0.04 0.97 0.83 2b5pA4 VAL 1 HG23 -0.01 0.01 0.03 -0.04 0.95 0.93 2b5pA4 CYS 2 H -0.04 0.19 0.02 -0.55 8.50 8.12 2b5pA4 CYS 2 HA -0.09 0.08 0.18 -0.75 4.58 3.99 2b5pA4 CYS 2 HB2 -0.04 0.05 0.00 -0.04 2.97 2.94 2b5pA4 CYS 2 HB3 -0.03 0.03 0.16 -0.04 2.97 3.08 2b5pA4 CYS 3 H -0.16 0.49 0.20 -0.55 8.50 8.48 2b5pA4 CYS 3 HA -0.08 0.12 0.45 -0.75 4.58 4.32 2b5pA4 CYS 3 HB2 -0.10 -0.02 0.10 -0.04 2.97 2.91 2b5pA4 CYS 3 HB3 -0.13 0.07 0.01 -0.04 2.97 2.88 2b5pA4 GLY 4 H -0.21 0.14 -0.16 -0.55 8.43 7.65 2b5pA4 GLY 4 HA2 -0.08 0.03 0.30 -0.51 4.01 3.75 2b5pA4 GLY 4 HA3 -0.03 0.13 0.62 -0.51 4.01 4.22 2b5pA4 TYR 5 H -0.10 0.22 -0.13 -0.55 8.29 7.72 2b5pA4 TYR 5 HA -0.04 0.10 0.54 -0.75 4.56 4.41 2b5pA4 TYR 5 HB2 -0.03 -0.02 0.07 -0.04 3.06 3.05 2b5pA4 TYR 5 HB3 -0.02 0.06 0.11 -0.04 2.98 3.08 2b5pA4 TYR 5 HD2 -0.03 0.04 -0.10 -0.04 7.15 7.03 2b5pA4 TYR 5 HE2 -0.02 0.05 -0.02 -0.04 6.85 6.82 2b5pA4 LYS 6 H 0.09 0.14 0.08 -0.55 8.42 8.18 2b5pA4 LYS 6 HA -0.34 0.21 0.12 -0.75 4.32 3.55 2b5pA4 LYS 6 HB2 0.07 -0.01 0.15 -0.04 1.87 2.03 2b5pA4 LYS 6 HB3 0.12 0.03 0.12 -0.04 1.79 2.02 2b5pA4 LYS 6 HG2 0.03 -0.04 0.08 -0.04 1.46 1.48 2b5pA4 LYS 6 HG3 0.06 0.00 0.04 -0.04 1.46 1.52 2b5pA4 LYS 6 HD2 0.03 -0.02 -0.00 -0.04 1.69 1.66 2b5pA4 LYS 6 HD3 0.04 0.00 -0.03 -0.04 1.68 1.65 2b5pA4 LYS 6 HE2 -0.15 0.09 -0.25 -0.04 2.99 2.63 2b5pA4 LYS 6 HE3 -0.03 0.00 0.01 -0.04 2.99 2.93 2b5pA4 LEU 7 H -0.16 0.34 -0.34 -0.55 8.37 7.66 2b5pA4 LEU 7 HA 0.06 0.15 0.32 -0.75 4.35 4.13 2b5pA4 LEU 7 HB2 0.06 -0.02 0.03 -0.04 1.64 1.67 2b5pA4 LEU 7 HB3 0.04 0.01 0.02 -0.04 1.64 1.66 2b5pA4 LEU 7 HG 0.14 -0.01 -0.10 -0.04 1.64 1.62 2b5pA4 LEU 7 HD13 0.16 -0.00 -0.03 -0.04 0.93 1.02 2b5pA4 LEU 7 HD23 0.08 0.01 0.07 -0.04 0.89 1.02 2b5pA4 CYS 8 H -0.39 0.29 0.15 -0.55 8.50 8.00 2b5pA4 CYS 8 HA -0.14 0.10 0.68 -0.75 4.58 4.46 2b5pA4 CYS 8 HB2 -0.34 -0.05 0.21 -0.04 2.97 2.75 2b5pA4 CYS 8 HB3 -0.18 0.08 0.17 -0.04 2.97 3.00 2b5pA4 HIS 9 H -0.02 0.23 0.02 -0.55 8.41 8.10 2b5pA4 HIS 9 HA -0.03 0.19 0.43 -0.75 4.63 4.47 2b5pA4 HIS 9 HB2 -0.02 0.03 0.03 -0.04 3.26 3.27 2b5pA4 HIS 9 HB3 -0.02 -0.00 0.02 -0.04 3.20 3.16 2b5pA4 HIS 9 HD2 -0.01 -0.01 -0.08 -0.04 6.97 6.83 2b5pA4 HIS 9 HE1 0.00 0.18 -0.16 -0.04 7.75 7.73 2b5pA4 CYS 11 H -0.01 0.10 -0.04 -0.55 8.50 8.01 2b5pA4 CYS 11 HA -0.03 -0.07 -0.08 -0.75 4.58 3.65 2b5pA4 CYS 11 HB2 -0.04 0.09 -0.17 -0.04 2.97 2.81 2b5pA4 CYS 11 HB3 -0.02 -0.00 0.10 -0.04 2.97 3.01