============================================================================= 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 16.644 6.251 -2.440 -99.200 -91.000 HIS 9 0.900 20.174 16.316 -2.618 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b5pA10 VAL 1 HA -0.03 -0.02 0.18 -0.75 4.13 3.51 2b5pA10 VAL 1 HB -0.02 -0.04 0.07 -0.04 2.12 2.09 2b5pA10 VAL 1 HG13 -0.02 0.01 -0.10 -0.04 0.97 0.82 2b5pA10 VAL 1 HG23 -0.01 0.00 0.02 -0.04 0.95 0.92 2b5pA10 CYS 2 H -0.04 0.20 0.01 -0.55 8.50 8.12 2b5pA10 CYS 2 HA -0.08 0.06 0.36 -0.75 4.58 4.16 2b5pA10 CYS 2 HB2 -0.04 0.16 0.02 -0.04 2.97 3.07 2b5pA10 CYS 2 HB3 -0.04 0.01 0.16 -0.04 2.97 3.07 2b5pA10 CYS 3 H -0.19 0.43 0.17 -0.55 8.50 8.37 2b5pA10 CYS 3 HA -0.11 0.16 0.54 -0.75 4.58 4.42 2b5pA10 CYS 3 HB2 -0.31 -0.03 0.08 -0.04 2.97 2.68 2b5pA10 CYS 3 HB3 -0.23 0.09 -0.07 -0.04 2.97 2.71 2b5pA10 GLY 4 H -0.21 0.17 -0.01 -0.55 8.43 7.83 2b5pA10 GLY 4 HA2 -0.09 0.04 0.35 -0.51 4.01 3.79 2b5pA10 GLY 4 HA3 -0.05 0.13 0.60 -0.51 4.01 4.19 2b5pA10 TYR 5 H -0.12 0.26 -0.37 -0.55 8.29 7.51 2b5pA10 TYR 5 HA -0.03 0.08 0.65 -0.75 4.56 4.51 2b5pA10 TYR 5 HB2 -0.01 0.01 0.06 -0.04 3.06 3.08 2b5pA10 TYR 5 HB3 -0.01 0.06 0.10 -0.04 2.98 3.08 2b5pA10 TYR 5 HD2 -0.01 0.03 -0.09 -0.04 7.15 7.04 2b5pA10 TYR 5 HE2 -0.00 0.04 -0.01 -0.04 6.85 6.83 2b5pA10 LYS 6 H 0.08 0.18 0.11 -0.55 8.42 8.24 2b5pA10 LYS 6 HA -0.15 0.15 -0.06 -0.75 4.32 3.50 2b5pA10 LYS 6 HB2 0.06 -0.01 0.15 -0.04 1.87 2.02 2b5pA10 LYS 6 HB3 0.09 0.02 0.11 -0.04 1.79 1.97 2b5pA10 LYS 6 HG2 -0.05 0.06 0.05 -0.04 1.46 1.48 2b5pA10 LYS 6 HG3 -0.01 -0.01 0.04 -0.04 1.46 1.44 2b5pA10 LYS 6 HD2 -0.13 -0.00 -0.01 -0.04 1.69 1.51 2b5pA10 LYS 6 HD3 -0.29 -0.04 -0.04 -0.04 1.68 1.27 2b5pA10 LYS 6 HE2 -0.62 -0.04 -0.30 -0.04 2.99 1.99 2b5pA10 LYS 6 HE3 -0.23 0.18 -0.12 -0.04 2.99 2.78 2b5pA10 LEU 7 H 0.04 0.35 -0.16 -0.55 8.37 8.07 2b5pA10 LEU 7 HA 0.11 0.15 0.43 -0.75 4.35 4.29 2b5pA10 LEU 7 HB2 0.09 0.02 0.04 -0.04 1.64 1.75 2b5pA10 LEU 7 HB3 0.07 0.01 0.09 -0.04 1.64 1.76 2b5pA10 LEU 7 HG 0.18 -0.05 -0.06 -0.04 1.64 1.67 2b5pA10 LEU 7 HD13 0.14 0.00 -0.01 -0.04 0.93 1.03 2b5pA10 LEU 7 HD23 0.08 0.03 0.06 -0.04 0.89 1.01 2b5pA10 CYS 8 H -0.18 0.39 0.18 -0.55 8.50 8.35 2b5pA10 CYS 8 HA -0.06 0.15 0.65 -0.75 4.58 4.56 2b5pA10 CYS 8 HB2 -0.27 -0.10 0.23 -0.04 2.97 2.79 2b5pA10 CYS 8 HB3 -0.16 0.03 0.23 -0.04 2.97 3.04 2b5pA10 HIS 9 H 0.08 0.26 -0.04 -0.55 8.41 8.17 2b5pA10 HIS 9 HA -0.03 0.18 0.50 -0.75 4.63 4.52 2b5pA10 HIS 9 HB2 -0.02 0.04 0.02 -0.04 3.26 3.27 2b5pA10 HIS 9 HB3 -0.01 0.00 0.04 -0.04 3.20 3.18 2b5pA10 HIS 9 HD2 -0.01 -0.01 -0.02 -0.04 6.97 6.89 2b5pA10 HIS 9 HE1 0.00 0.09 -0.06 -0.04 7.75 7.74 2b5pA10 CYS 11 H -0.01 0.09 -0.04 -0.55 8.50 8.00 2b5pA10 CYS 11 HA -0.03 -0.05 -0.19 -0.75 4.58 3.55 2b5pA10 CYS 11 HB2 -0.03 0.08 0.03 -0.04 2.97 3.00 2b5pA10 CYS 11 HB3 -0.02 -0.01 0.09 -0.04 2.97 2.99