============================================================================= 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 1 0.840 2.863 12.629 19.324 -99.200 -91.000 HIS 7 0.900 6.984 25.267 8.768 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i1yC1 TYR 1 HA -0.00 -0.10 0.21 -0.75 4.56 3.91 1i1yC1 TYR 1 HB2 0.00 -0.04 0.05 -0.04 3.06 3.03 1i1yC1 TYR 1 HB3 0.00 -0.02 0.08 -0.04 2.98 3.00 1i1yC1 TYR 1 HD2 0.00 -0.02 -0.07 -0.04 7.15 7.02 1i1yC1 TYR 1 HE2 -0.00 -0.02 -0.02 -0.04 6.85 6.77 1i1yC1 LEU 2 H -0.23 0.03 0.09 -0.55 8.37 7.70 1i1yC1 LEU 2 HA -0.04 0.03 0.33 -0.75 4.35 3.92 1i1yC1 LEU 2 HB2 -0.16 -0.04 0.10 -0.04 1.64 1.49 1i1yC1 LEU 2 HB3 -0.08 0.14 0.06 -0.04 1.64 1.72 1i1yC1 LEU 2 HG -0.06 -0.01 0.04 -0.04 1.64 1.57 1i1yC1 LEU 2 HD13 -0.06 -0.01 0.02 -0.04 0.93 0.84 1i1yC1 LEU 2 HD23 -0.03 0.00 0.02 -0.04 0.89 0.84 1i1yC1 LYS 3 H -0.02 0.03 0.18 -0.55 8.42 8.06 1i1yC1 LYS 3 HA 0.01 0.12 0.61 -0.75 4.32 4.31 1i1yC1 LYS 3 HB2 0.02 0.02 0.11 -0.04 1.87 1.99 1i1yC1 LYS 3 HB3 0.00 -0.06 0.13 -0.04 1.79 1.82 1i1yC1 LYS 3 HG2 0.02 -0.05 -0.05 -0.04 1.46 1.33 1i1yC1 LYS 3 HG3 -0.00 0.11 -0.44 -0.04 1.46 1.09 1i1yC1 LYS 3 HD2 0.03 0.13 -0.04 -0.04 1.69 1.77 1i1yC1 LYS 3 HD3 0.03 -0.01 0.07 -0.04 1.68 1.73 1i1yC1 LYS 3 HE2 0.05 -0.03 -0.00 -0.04 2.99 2.96 1i1yC1 LYS 3 HE3 0.04 -0.05 -0.00 -0.04 2.99 2.94 1i1yC1 GLU 4 H 0.00 0.32 0.19 -0.55 8.60 8.56 1i1yC1 GLU 4 HA -0.05 -0.00 0.33 -0.75 4.29 3.82 1i1yC1 GLU 4 HB2 -0.05 -0.06 0.06 -0.04 2.09 2.00 1i1yC1 GLU 4 HB3 -0.06 0.15 -0.11 -0.04 1.99 1.93 1i1yC1 GLU 4 HG2 -0.03 0.03 -0.11 -0.04 2.34 2.19 1i1yC1 GLU 4 HG3 -0.01 0.01 -0.10 -0.04 2.34 2.19 1i1yC1 PRO 5 HA -0.09 0.08 0.32 -0.51 4.44 4.24 1i1yC1 PRO 5 HB2 -0.42 0.01 -0.09 -0.04 2.28 1.74 1i1yC1 PRO 5 HB3 -0.15 0.04 0.09 -0.04 2.02 1.96 1i1yC1 PRO 5 HG2 -0.14 0.02 -0.01 -0.04 2.03 1.86 1i1yC1 PRO 5 HG3 -0.06 0.03 0.05 -0.04 2.03 2.02 1i1yC1 PRO 5 HD2 0.03 0.08 0.30 -0.04 3.68 4.04 1i1yC1 PRO 5 HD3 -0.00 0.11 0.20 -0.04 3.65 3.92 1i1yC1 VAL 6 H -0.20 0.23 0.06 -0.55 8.24 7.78 1i1yC1 VAL 6 HA -0.06 0.17 0.83 -0.75 4.13 4.31 1i1yC1 VAL 6 HB -0.06 -0.04 0.11 -0.04 2.12 2.08 1i1yC1 VAL 6 HG13 -0.01 0.02 -0.13 -0.04 0.97 0.80 1i1yC1 VAL 6 HG23 -0.04 -0.00 -0.20 -0.04 0.95 0.67 1i1yC1 HIS 7 H 0.12 0.17 0.07 -0.55 8.41 8.22 1i1yC1 HIS 7 HA -0.00 0.08 0.69 -0.75 4.63 4.64 1i1yC1 HIS 7 HB2 -0.00 0.03 0.03 -0.04 3.26 3.28 1i1yC1 HIS 7 HB3 -0.00 0.04 0.05 -0.04 3.20 3.24 1i1yC1 HIS 7 HD2 0.00 0.02 -0.02 -0.04 6.97 6.92 1i1yC1 HIS 7 HE1 0.00 0.01 -0.04 -0.04 7.75 7.67 1i1yC1 GLY 8 H 0.06 0.07 0.16 -0.55 8.43 8.18 1i1yC1 GLY 8 HA2 0.03 0.02 0.36 -0.51 4.01 3.91 1i1yC1 GLY 8 HA3 0.03 0.05 0.33 -0.51 4.01 3.91 1i1yC1 VAL 9 H 0.02 0.06 0.07 -0.55 8.24 7.84 1i1yC1 VAL 9 HA 0.02 0.18 0.47 -0.75 4.13 4.05 1i1yC1 VAL 9 HB 0.01 0.03 0.07 -0.04 2.12 2.19 1i1yC1 VAL 9 HG13 0.01 0.01 0.02 -0.04 0.97 0.98 1i1yC1 VAL 9 HG23 0.01 -0.00 0.06 -0.04 0.95 0.97