============================================================================= 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 15.959 6.279 -2.998 -99.200 -91.000 HIS 9 0.900 21.423 15.333 -1.361 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b5pA1 VAL 1 HA -0.03 -0.02 0.19 -0.75 4.13 3.52 2b5pA1 VAL 1 HB -0.02 -0.04 0.06 -0.04 2.12 2.08 2b5pA1 VAL 1 HG13 -0.02 0.01 -0.09 -0.04 0.97 0.83 2b5pA1 VAL 1 HG23 -0.01 0.00 0.02 -0.04 0.95 0.92 2b5pA1 CYS 2 H -0.03 0.19 -0.01 -0.55 8.50 8.10 2b5pA1 CYS 2 HA -0.07 0.09 0.27 -0.75 4.58 4.12 2b5pA1 CYS 2 HB2 -0.03 0.06 -0.06 -0.04 2.97 2.90 2b5pA1 CYS 2 HB3 -0.03 0.02 0.13 -0.04 2.97 3.05 2b5pA1 CYS 3 H -0.16 0.36 0.08 -0.55 8.50 8.23 2b5pA1 CYS 3 HA -0.10 0.11 0.28 -0.75 4.58 4.12 2b5pA1 CYS 3 HB2 -0.22 -0.02 0.02 -0.04 2.97 2.72 2b5pA1 CYS 3 HB3 -0.19 0.08 -0.02 -0.04 2.97 2.80 2b5pA1 GLY 4 H -0.27 0.17 0.01 -0.55 8.43 7.79 2b5pA1 GLY 4 HA2 -0.07 0.05 0.31 -0.51 4.01 3.79 2b5pA1 GLY 4 HA3 -0.03 0.15 0.69 -0.51 4.01 4.32 2b5pA1 TYR 5 H -0.13 0.12 -0.00 -0.55 8.29 7.73 2b5pA1 TYR 5 HA -0.04 0.12 0.68 -0.75 4.56 4.56 2b5pA1 TYR 5 HB2 -0.03 -0.00 0.08 -0.04 3.06 3.06 2b5pA1 TYR 5 HB3 -0.03 0.07 0.12 -0.04 2.98 3.10 2b5pA1 TYR 5 HD2 -0.03 -0.02 -0.04 -0.04 7.15 7.02 2b5pA1 TYR 5 HE2 -0.02 0.05 -0.02 -0.04 6.85 6.82 2b5pA1 LYS 6 H 0.03 0.17 0.12 -0.55 8.42 8.18 2b5pA1 LYS 6 HA -0.36 0.24 0.09 -0.75 4.32 3.54 2b5pA1 LYS 6 HB2 -0.06 -0.02 0.12 -0.04 1.87 1.88 2b5pA1 LYS 6 HB3 -0.32 0.02 0.12 -0.04 1.79 1.57 2b5pA1 LYS 6 HG2 -0.06 0.01 0.05 -0.04 1.46 1.42 2b5pA1 LYS 6 HG3 -0.02 -0.01 0.03 -0.04 1.46 1.42 2b5pA1 LYS 6 HD2 -0.04 -0.03 -0.01 -0.04 1.69 1.57 2b5pA1 LYS 6 HD3 -0.55 -0.00 -0.08 -0.04 1.68 1.00 2b5pA1 LYS 6 HE2 -0.17 -0.06 -0.39 -0.04 2.99 2.34 2b5pA1 LYS 6 HE3 -0.07 0.03 -0.00 -0.04 2.99 2.91 2b5pA1 LEU 7 H 0.03 0.09 -0.56 -0.55 8.37 7.38 2b5pA1 LEU 7 HA 0.00 0.12 0.65 -0.75 4.35 4.37 2b5pA1 LEU 7 HB2 0.14 -0.00 0.02 -0.04 1.64 1.76 2b5pA1 LEU 7 HB3 0.06 0.03 0.02 -0.04 1.64 1.71 2b5pA1 LEU 7 HG 0.13 -0.06 -0.02 -0.04 1.64 1.65 2b5pA1 LEU 7 HD13 0.17 0.00 -0.01 -0.04 0.93 1.05 2b5pA1 LEU 7 HD23 0.06 0.02 0.04 -0.04 0.89 0.96 2b5pA1 CYS 8 H -0.28 0.44 0.11 -0.55 8.50 8.22 2b5pA1 CYS 8 HA -0.10 0.13 0.71 -0.75 4.58 4.57 2b5pA1 CYS 8 HB2 -0.27 -0.09 0.22 -0.04 2.97 2.78 2b5pA1 CYS 8 HB3 -0.16 0.12 0.19 -0.04 2.97 3.09 2b5pA1 HIS 9 H 0.02 0.21 -0.04 -0.55 8.41 8.06 2b5pA1 HIS 9 HA -0.03 0.20 0.63 -0.75 4.63 4.67 2b5pA1 HIS 9 HB2 -0.01 0.03 0.04 -0.04 3.26 3.27 2b5pA1 HIS 9 HB3 -0.01 -0.01 0.05 -0.04 3.20 3.18 2b5pA1 HIS 9 HD2 -0.01 -0.01 0.00 -0.04 6.97 6.90 2b5pA1 HIS 9 HE1 0.00 0.01 0.01 -0.04 7.75 7.73 2b5pA1 CYS 11 H 0.01 0.08 -0.05 -0.55 8.50 8.00 2b5pA1 CYS 11 HA -0.02 -0.05 -0.25 -0.75 4.58 3.51 2b5pA1 CYS 11 HB2 -0.01 0.12 0.03 -0.04 2.97 3.07 2b5pA1 CYS 11 HB3 -0.00 -0.03 0.10 -0.04 2.97 3.00