============================================================================= 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 4 0.840 108.818 -5.101 120.456 -99.200 -91.000 TYR 6 0.840 104.583 4.473 115.274 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pwwD1 LYS 6 HA -0.00 -0.05 0.18 -0.75 4.32 3.69 1pwwD1 LYS 6 HB2 -0.03 -0.03 0.09 -0.04 1.87 1.86 1pwwD1 LYS 6 HB3 -0.01 -0.02 0.07 -0.04 1.79 1.78 1pwwD1 LYS 6 HG2 -0.01 -0.02 -0.01 -0.04 1.46 1.38 1pwwD1 LYS 6 HG3 -0.02 -0.01 -0.04 -0.04 1.46 1.36 1pwwD1 LYS 6 HD2 -0.04 0.05 -0.16 -0.04 1.69 1.49 1pwwD1 LYS 6 HD3 -0.03 -0.01 -0.05 -0.04 1.68 1.55 1pwwD1 LYS 6 HE2 -0.02 -0.01 -0.06 -0.04 2.99 2.86 1pwwD1 LYS 6 HE3 -0.02 -0.00 -0.16 -0.04 2.99 2.77 1pwwD1 LYS 7 H -0.06 0.18 0.16 -0.55 8.42 8.15 1pwwD1 LYS 7 HA -0.06 0.10 0.57 -0.75 4.32 4.18 1pwwD1 LYS 7 HB2 0.00 0.11 -0.35 -0.04 1.87 1.60 1pwwD1 LYS 7 HB3 0.01 -0.03 -0.07 -0.04 1.79 1.65 1pwwD1 LYS 7 HG2 -0.05 -0.20 0.34 -0.04 1.46 1.51 1pwwD1 LYS 7 HG3 -0.01 0.02 0.18 -0.04 1.46 1.61 1pwwD1 LYS 7 HD2 0.07 -0.01 0.09 -0.04 1.69 1.80 1pwwD1 LYS 7 HD3 0.05 -0.02 0.02 -0.04 1.68 1.69 1pwwD1 LYS 7 HE2 0.27 0.04 -0.07 -0.04 2.99 3.19 1pwwD1 LYS 7 HE3 0.22 -0.04 0.00 -0.04 2.99 3.14 1pwwD1 VAL 8 H -0.14 0.28 0.24 -0.55 8.24 8.07 1pwwD1 VAL 8 HA -0.66 0.15 0.70 -0.75 4.13 3.57 1pwwD1 VAL 8 HB -0.11 -0.00 -0.04 -0.04 2.12 1.92 1pwwD1 VAL 8 HG13 -0.14 -0.04 0.05 -0.04 0.97 0.80 1pwwD1 VAL 8 HG23 -0.12 0.02 -0.25 -0.04 0.95 0.56 1pwwD1 TYR 9 H -0.20 0.16 0.07 -0.55 8.29 7.77 1pwwD1 TYR 9 HA -0.02 0.22 1.08 -0.75 4.56 5.10 1pwwD1 TYR 9 HB2 -0.03 0.00 0.19 -0.04 3.06 3.19 1pwwD1 TYR 9 HB3 -0.04 0.05 0.07 -0.04 2.98 3.01 1pwwD1 TYR 9 HD2 -0.02 0.09 -0.11 -0.04 7.15 7.07 1pwwD1 TYR 9 HE2 -0.01 0.00 -0.09 -0.04 6.85 6.71 1pwwD1 PRO 10 HA 0.08 0.04 0.32 -0.51 4.44 4.37 1pwwD1 PRO 10 HB2 0.06 0.04 0.09 -0.04 2.28 2.42 1pwwD1 PRO 10 HB3 0.07 -0.07 0.18 -0.04 2.02 2.15 1pwwD1 PRO 10 HG2 0.03 0.06 0.05 -0.04 2.03 2.13 1pwwD1 PRO 10 HG3 0.03 0.02 0.01 -0.04 2.03 2.05 1pwwD1 PRO 10 HD2 0.05 0.32 -0.08 -0.04 3.68 3.93 1pwwD1 PRO 10 HD3 0.01 0.04 -0.40 -0.04 3.65 3.26 1pwwD1 TYR 11 H 0.14 0.05 0.09 -0.55 8.29 8.03 1pwwD1 TYR 11 HA 0.02 0.05 0.29 -0.75 4.56 4.17 1pwwD1 TYR 11 HB2 0.03 0.23 -0.08 -0.04 3.06 3.21 1pwwD1 TYR 11 HB3 0.02 -0.07 0.13 -0.04 2.98 3.02 1pwwD1 TYR 11 HD2 0.02 0.01 0.03 -0.04 7.15 7.16 1pwwD1 TYR 11 HE2 0.01 -0.03 0.01 -0.04 6.85 6.80 1pwwD1 PRO 12 HA 0.04 -0.06 0.41 -0.51 4.44 4.32 1pwwD1 PRO 12 HB2 0.06 0.09 0.06 -0.04 2.28 2.44 1pwwD1 PRO 12 HB3 0.03 0.01 0.13 -0.04 2.02 2.15 1pwwD1 PRO 12 HG2 0.05 0.07 0.09 -0.04 2.03 2.20 1pwwD1 PRO 12 HG3 0.05 0.00 0.13 -0.04 2.03 2.18 1pwwD1 PRO 12 HD2 0.13 0.19 0.12 -0.04 3.68 4.08 1pwwD1 PRO 12 HD3 0.11 -0.10 0.23 -0.04 3.65 3.86 1pwwD1 MET 13 H 0.00 -0.01 0.13 -0.55 8.47 8.05 1pwwD1 MET 13 HA -0.05 0.21 0.67 -0.75 4.52 4.59 1pwwD1 MET 13 HB2 -0.03 -0.09 0.17 -0.04 2.15 2.16 1pwwD1 MET 13 HB3 -0.03 0.05 0.10 -0.04 2.03 2.10 1pwwD1 MET 13 HG2 -0.00 -0.00 -0.13 -0.04 2.63 2.45 1pwwD1 MET 13 HG3 -0.01 0.03 -0.03 -0.04 2.56 2.51 1pwwD1 MET 13 HE3 0.01 -0.01 0.05 -0.04 2.10 2.11 1pwwD1 GLU 14 H -0.02 0.17 0.03 -0.55 8.60 8.23 1pwwD1 GLU 14 HA -0.00 0.16 0.76 -0.75 4.29 4.46 1pwwD1 GLU 14 HB2 -0.00 -0.02 0.02 -0.04 2.09 2.05 1pwwD1 GLU 14 HB3 -0.01 0.08 -0.08 -0.04 1.99 1.94 1pwwD1 GLU 14 HG2 -0.02 -0.06 0.12 -0.04 2.34 2.33 1pwwD1 GLU 14 HG3 -0.01 0.03 0.08 -0.04 2.34 2.40 1pwwD1 PRO 15 HA -0.00 0.07 0.35 -0.51 4.44 4.34 1pwwD1 PRO 15 HB2 0.00 -0.19 0.18 -0.04 2.28 2.23 1pwwD1 PRO 15 HB3 0.00 0.06 0.09 -0.04 2.02 2.13 1pwwD1 PRO 15 HG2 0.00 0.06 0.04 -0.04 2.03 2.09 1pwwD1 PRO 15 HG3 0.00 0.03 0.02 -0.04 2.03 2.04 1pwwD1 PRO 15 HD2 0.00 0.13 0.08 -0.04 3.68 3.85 1pwwD1 PRO 15 HD3 0.00 0.15 -0.28 -0.04 3.65 3.48 1pwwD1 THR 16 H 0.00 0.08 -0.01 -0.55 8.28 7.81 1pwwD1 THR 16 HA -0.00 0.15 0.31 -0.75 4.39 4.09 1pwwD1 THR 16 HB 0.00 0.01 0.06 -0.04 4.32 4.35 1pwwD1 THR 16 HG23 -0.00 0.01 0.03 -0.04 1.22 1.22