============================================================================= 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 9.998 2.473 0.819 -99.200 -91.000 HIS 9 0.900 18.029 10.809 -1.136 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b5qA13 VAL 1 HA -0.08 -0.08 0.24 -0.75 4.13 3.47 2b5qA13 VAL 1 HB 0.06 0.12 -0.01 -0.04 2.12 2.24 2b5qA13 VAL 1 HG13 0.06 -0.05 -0.04 -0.04 0.97 0.91 2b5qA13 VAL 1 HG23 0.03 -0.02 -0.00 -0.04 0.95 0.91 2b5qA13 CYS 2 H -0.04 0.51 0.02 -0.55 8.50 8.44 2b5qA13 CYS 2 HA -0.04 0.16 0.69 -0.75 4.58 4.64 2b5qA13 CYS 2 HB2 -0.09 0.12 -0.28 -0.04 2.97 2.69 2b5qA13 CYS 2 HB3 -0.14 0.04 -0.55 -0.04 2.97 2.27 2b5qA13 CYS 3 H -0.15 0.22 0.01 -0.55 8.50 8.02 2b5qA13 CYS 3 HA 0.01 0.11 0.63 -0.75 4.58 4.59 2b5qA13 CYS 3 HB2 0.00 0.05 0.14 -0.04 2.97 3.13 2b5qA13 CYS 3 HB3 -0.13 -0.03 0.24 -0.04 2.97 3.00 2b5qA13 GLY 4 H 0.05 0.33 0.02 -0.55 8.43 8.28 2b5qA13 GLY 4 HA2 0.07 0.02 0.35 -0.51 4.01 3.94 2b5qA13 GLY 4 HA3 0.11 0.10 0.71 -0.51 4.01 4.42 2b5qA13 TYR 5 H 0.13 0.19 -0.28 -0.55 8.29 7.77 2b5qA13 TYR 5 HA -0.00 0.24 0.49 -0.75 4.56 4.54 2b5qA13 TYR 5 HB2 0.01 0.09 -0.00 -0.04 3.06 3.11 2b5qA13 TYR 5 HB3 0.01 -0.09 0.13 -0.04 2.98 3.00 2b5qA13 TYR 5 HD2 0.00 0.01 0.01 -0.04 7.15 7.13 2b5qA13 TYR 5 HE2 0.00 0.01 -0.01 -0.04 6.85 6.81 2b5qA13 LYS 6 H -0.11 0.09 0.10 -0.55 8.42 7.94 2b5qA13 LYS 6 HA -0.17 0.18 0.77 -0.75 4.32 4.35 2b5qA13 LYS 6 HB2 -0.34 -0.04 0.06 -0.04 1.87 1.51 2b5qA13 LYS 6 HB3 -0.22 0.05 -0.00 -0.04 1.79 1.58 2b5qA13 LYS 6 HG2 -0.37 0.16 -0.10 -0.04 1.46 1.10 2b5qA13 LYS 6 HG3 -1.32 -0.07 -0.19 -0.04 1.46 -0.16 2b5qA13 LYS 6 HD2 -0.39 -0.03 -0.02 -0.04 1.69 1.20 2b5qA13 LYS 6 HD3 -0.23 0.02 -0.02 -0.04 1.68 1.41 2b5qA13 LYS 6 HE2 -0.19 0.08 -0.03 -0.04 2.99 2.81 2b5qA13 LYS 6 HE3 -0.37 -0.02 -0.03 -0.04 2.99 2.52 2b5qA13 LEU 7 H -0.07 -0.02 0.08 -0.55 8.37 7.81 2b5qA13 LEU 7 HA -0.10 0.05 0.49 -0.75 4.35 4.04 2b5qA13 LEU 7 HB2 0.06 -0.02 0.10 -0.04 1.64 1.73 2b5qA13 LEU 7 HB3 -0.03 0.10 -0.08 -0.04 1.64 1.59 2b5qA13 LEU 7 HG 0.01 0.04 0.04 -0.04 1.64 1.69 2b5qA13 LEU 7 HD13 0.02 -0.02 0.04 -0.04 0.93 0.93 2b5qA13 LEU 7 HD23 0.13 0.01 0.00 -0.04 0.89 0.99 2b5qA13 CYS 8 H -0.13 0.14 0.19 -0.55 8.50 8.16 2b5qA13 CYS 8 HA -0.24 -0.02 0.72 -0.75 4.58 4.29 2b5qA13 CYS 8 HB2 -0.07 -0.01 0.17 -0.04 2.97 3.02 2b5qA13 CYS 8 HB3 -0.07 0.02 0.03 -0.04 2.97 2.91 2b5qA13 HIS 9 H -0.22 0.21 0.16 -0.55 8.41 8.02 2b5qA13 HIS 9 HA -0.00 0.15 0.38 -0.75 4.63 4.41 2b5qA13 HIS 9 HB2 0.00 -0.00 0.05 -0.04 3.26 3.28 2b5qA13 HIS 9 HB3 0.00 0.10 0.04 -0.04 3.20 3.30 2b5qA13 HIS 9 HD2 0.00 0.02 -0.21 -0.04 6.97 6.73 2b5qA13 HIS 9 HE1 0.02 0.16 0.05 -0.04 7.75 7.93 2b5qA13 CYS 11 H 0.07 0.03 0.02 -0.55 8.50 8.07 2b5qA13 CYS 11 HA 0.04 -0.03 0.03 -0.75 4.58 3.86 2b5qA13 CYS 11 HB2 0.05 0.01 0.14 -0.04 2.97 3.13 2b5qA13 CYS 11 HB3 0.05 -0.02 -0.02 -0.04 2.97 2.94