============================================================================= 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 16.118 6.015 -2.617 -99.200 -91.000 HIS 9 0.900 21.066 15.261 -2.537 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b5pA14 VAL 1 HA -0.03 -0.02 0.19 -0.75 4.13 3.52 2b5pA14 VAL 1 HB -0.02 -0.06 0.07 -0.04 2.12 2.07 2b5pA14 VAL 1 HG13 -0.02 0.01 -0.10 -0.04 0.97 0.82 2b5pA14 VAL 1 HG23 -0.01 0.01 0.02 -0.04 0.95 0.93 2b5pA14 CYS 2 H -0.03 0.17 0.01 -0.55 8.50 8.10 2b5pA14 CYS 2 HA -0.08 0.07 0.41 -0.75 4.58 4.23 2b5pA14 CYS 2 HB2 -0.03 0.02 -0.01 -0.04 2.97 2.91 2b5pA14 CYS 2 HB3 -0.03 0.03 0.15 -0.04 2.97 3.08 2b5pA14 CYS 3 H -0.16 0.42 0.15 -0.55 8.50 8.35 2b5pA14 CYS 3 HA -0.10 0.13 0.45 -0.75 4.58 4.31 2b5pA14 CYS 3 HB2 -0.29 -0.02 0.11 -0.04 2.97 2.72 2b5pA14 CYS 3 HB3 -0.20 0.08 0.02 -0.04 2.97 2.83 2b5pA14 GLY 4 H -0.18 0.14 -0.17 -0.55 8.43 7.68 2b5pA14 GLY 4 HA2 -0.06 0.04 0.29 -0.51 4.01 3.77 2b5pA14 GLY 4 HA3 -0.02 0.15 0.57 -0.51 4.01 4.20 2b5pA14 TYR 5 H -0.08 0.25 -0.32 -0.55 8.29 7.59 2b5pA14 TYR 5 HA -0.04 0.09 0.68 -0.75 4.56 4.53 2b5pA14 TYR 5 HB2 -0.03 0.02 0.04 -0.04 3.06 3.05 2b5pA14 TYR 5 HB3 -0.03 0.06 0.10 -0.04 2.98 3.07 2b5pA14 TYR 5 HD2 -0.03 0.03 -0.07 -0.04 7.15 7.04 2b5pA14 TYR 5 HE2 -0.02 0.04 0.01 -0.04 6.85 6.83 2b5pA14 LYS 6 H 0.00 0.20 0.09 -0.55 8.42 8.16 2b5pA14 LYS 6 HA -0.35 0.16 -0.11 -0.75 4.32 3.27 2b5pA14 LYS 6 HB2 -0.08 -0.02 0.12 -0.04 1.87 1.85 2b5pA14 LYS 6 HB3 -0.42 0.01 0.04 -0.04 1.79 1.38 2b5pA14 LYS 6 HG2 -0.07 0.14 -0.00 -0.04 1.46 1.48 2b5pA14 LYS 6 HG3 -0.02 -0.03 0.02 -0.04 1.46 1.39 2b5pA14 LYS 6 HD2 0.01 -0.08 -0.04 -0.04 1.69 1.55 2b5pA14 LYS 6 HD3 -0.23 0.16 -0.22 -0.04 1.68 1.36 2b5pA14 LYS 6 HE2 -0.05 0.09 0.01 -0.04 2.99 3.00 2b5pA14 LYS 6 HE3 -0.01 -0.07 0.02 -0.04 2.99 2.89 2b5pA14 LEU 7 H -0.12 0.37 -0.20 -0.55 8.37 7.88 2b5pA14 LEU 7 HA -0.06 0.13 0.46 -0.75 4.35 4.13 2b5pA14 LEU 7 HB2 -0.02 0.02 0.09 -0.04 1.64 1.68 2b5pA14 LEU 7 HB3 -0.02 0.02 -0.02 -0.04 1.64 1.58 2b5pA14 LEU 7 HG 0.05 0.02 0.08 -0.04 1.64 1.76 2b5pA14 LEU 7 HD13 0.15 -0.01 -0.07 -0.04 0.93 0.95 2b5pA14 LEU 7 HD23 0.08 0.00 0.00 -0.04 0.89 0.94 2b5pA14 CYS 8 H -0.31 0.35 0.17 -0.55 8.50 8.16 2b5pA14 CYS 8 HA -0.11 0.11 0.59 -0.75 4.58 4.43 2b5pA14 CYS 8 HB2 -0.26 -0.10 0.20 -0.04 2.97 2.77 2b5pA14 CYS 8 HB3 -0.15 0.07 0.21 -0.04 2.97 3.06 2b5pA14 HIS 9 H 0.02 0.32 -0.02 -0.55 8.41 8.19 2b5pA14 HIS 9 HA -0.03 0.16 0.44 -0.75 4.63 4.45 2b5pA14 HIS 9 HB2 -0.02 0.03 0.06 -0.04 3.26 3.29 2b5pA14 HIS 9 HB3 -0.01 -0.01 0.04 -0.04 3.20 3.18 2b5pA14 HIS 9 HD2 -0.01 -0.03 -0.04 -0.04 6.97 6.85 2b5pA14 HIS 9 HE1 0.00 0.02 0.02 -0.04 7.75 7.75 2b5pA14 CYS 11 H 0.01 0.08 -0.04 -0.55 8.50 8.00 2b5pA14 CYS 11 HA -0.01 -0.06 -0.06 -0.75 4.58 3.69 2b5pA14 CYS 11 HB2 -0.02 0.08 -0.31 -0.04 2.97 2.68 2b5pA14 CYS 11 HB3 -0.01 0.00 0.10 -0.04 2.97 3.02