============================================================================= 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 16.967 6.318 -2.914 -99.200 -91.000 HIS 9 0.900 19.778 16.501 -2.596 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b5pA8 VAL 1 HA -0.02 -0.02 0.19 -0.75 4.13 3.52 2b5pA8 VAL 1 HB -0.02 -0.05 0.08 -0.04 2.12 2.09 2b5pA8 VAL 1 HG13 -0.01 0.01 -0.07 -0.04 0.97 0.86 2b5pA8 VAL 1 HG23 -0.01 0.00 0.03 -0.04 0.95 0.93 2b5pA8 CYS 2 H -0.03 0.18 -0.01 -0.55 8.50 8.09 2b5pA8 CYS 2 HA -0.07 0.07 0.17 -0.75 4.58 3.99 2b5pA8 CYS 2 HB2 -0.03 0.05 -0.02 -0.04 2.97 2.93 2b5pA8 CYS 2 HB3 -0.03 0.02 0.15 -0.04 2.97 3.07 2b5pA8 CYS 3 H -0.16 0.34 0.20 -0.55 8.50 8.33 2b5pA8 CYS 3 HA -0.10 0.16 0.68 -0.75 4.58 4.57 2b5pA8 CYS 3 HB2 -0.23 -0.03 0.01 -0.04 2.97 2.68 2b5pA8 CYS 3 HB3 -0.17 0.07 -0.08 -0.04 2.97 2.75 2b5pA8 GLY 4 H -0.31 0.16 0.05 -0.55 8.43 7.79 2b5pA8 GLY 4 HA2 -0.10 0.05 0.34 -0.51 4.01 3.78 2b5pA8 GLY 4 HA3 -0.06 0.12 0.67 -0.51 4.01 4.23 2b5pA8 TYR 5 H -0.13 0.12 0.00 -0.55 8.29 7.74 2b5pA8 TYR 5 HA -0.04 0.09 0.55 -0.75 4.56 4.41 2b5pA8 TYR 5 HB2 -0.01 -0.00 0.11 -0.04 3.06 3.11 2b5pA8 TYR 5 HB3 -0.02 0.06 0.12 -0.04 2.98 3.11 2b5pA8 TYR 5 HD2 -0.01 -0.01 -0.07 -0.04 7.15 7.02 2b5pA8 TYR 5 HE2 -0.00 0.05 -0.03 -0.04 6.85 6.82 2b5pA8 LYS 6 H 0.09 0.15 0.15 -0.55 8.42 8.25 2b5pA8 LYS 6 HA -0.19 0.24 0.02 -0.75 4.32 3.64 2b5pA8 LYS 6 HB2 0.07 -0.02 0.13 -0.04 1.87 2.01 2b5pA8 LYS 6 HB3 0.11 0.03 0.15 -0.04 1.79 2.04 2b5pA8 LYS 6 HG2 -0.02 -0.03 0.08 -0.04 1.46 1.45 2b5pA8 LYS 6 HG3 0.02 -0.01 0.05 -0.04 1.46 1.49 2b5pA8 LYS 6 HD2 -0.05 -0.02 0.01 -0.04 1.69 1.59 2b5pA8 LYS 6 HD3 -0.18 -0.02 0.00 -0.04 1.68 1.45 2b5pA8 LYS 6 HE2 -0.29 0.10 -0.14 -0.04 2.99 2.62 2b5pA8 LYS 6 HE3 -0.14 0.01 0.02 -0.04 2.99 2.84 2b5pA8 LEU 7 H 0.10 0.11 -0.42 -0.55 8.37 7.61 2b5pA8 LEU 7 HA 0.11 0.13 0.70 -0.75 4.35 4.53 2b5pA8 LEU 7 HB2 0.15 -0.01 0.03 -0.04 1.64 1.77 2b5pA8 LEU 7 HB3 0.08 0.03 0.05 -0.04 1.64 1.76 2b5pA8 LEU 7 HG 0.15 -0.06 -0.05 -0.04 1.64 1.64 2b5pA8 LEU 7 HD13 0.16 -0.00 -0.01 -0.04 0.93 1.04 2b5pA8 LEU 7 HD23 0.07 0.02 0.04 -0.04 0.89 0.97 2b5pA8 CYS 8 H -0.18 0.46 0.11 -0.55 8.50 8.35 2b5pA8 CYS 8 HA -0.05 0.13 0.72 -0.75 4.58 4.62 2b5pA8 CYS 8 HB2 -0.27 -0.08 0.21 -0.04 2.97 2.79 2b5pA8 CYS 8 HB3 -0.15 0.04 0.16 -0.04 2.97 2.99 2b5pA8 HIS 9 H 0.07 0.19 0.00 -0.55 8.41 8.13 2b5pA8 HIS 9 HA -0.03 0.21 0.64 -0.75 4.63 4.70 2b5pA8 HIS 9 HB2 -0.02 0.03 0.01 -0.04 3.26 3.25 2b5pA8 HIS 9 HB3 -0.01 -0.02 0.05 -0.04 3.20 3.18 2b5pA8 HIS 9 HD2 -0.01 -0.03 0.00 -0.04 6.97 6.88 2b5pA8 HIS 9 HE1 0.00 0.07 0.01 -0.04 7.75 7.79 2b5pA8 CYS 11 H -0.00 0.09 -0.05 -0.55 8.50 7.99 2b5pA8 CYS 11 HA -0.02 -0.06 -0.17 -0.75 4.58 3.58 2b5pA8 CYS 11 HB2 -0.03 0.08 -0.03 -0.04 2.97 2.95 2b5pA8 CYS 11 HB3 -0.02 -0.01 0.09 -0.04 2.97 2.99