============================================================================= 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 2 0.840 109.261 -5.047 120.397 -99.200 -91.000 TYR 4 0.840 104.890 6.335 115.638 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pwvD1 VAL 8 HA -0.39 -0.09 0.19 -0.75 4.13 3.09 1pwvD1 VAL 8 HB -0.08 -0.01 -0.09 -0.04 2.12 1.89 1pwvD1 VAL 8 HG13 -0.10 -0.01 0.01 -0.04 0.97 0.84 1pwvD1 VAL 8 HG23 -0.04 -0.01 0.07 -0.04 0.95 0.93 1pwvD1 TYR 9 H -0.44 0.11 0.05 -0.55 8.29 7.46 1pwvD1 TYR 9 HA 0.00 0.20 0.89 -0.75 4.56 4.90 1pwvD1 TYR 9 HB2 0.01 -0.02 0.19 -0.04 3.06 3.20 1pwvD1 TYR 9 HB3 -0.00 0.03 0.08 -0.04 2.98 3.04 1pwvD1 TYR 9 HD2 0.00 0.05 -0.10 -0.04 7.15 7.06 1pwvD1 TYR 9 HE2 0.00 -0.01 -0.03 -0.04 6.85 6.77 1pwvD1 PRO 10 HA 0.09 0.13 0.55 -0.51 4.44 4.70 1pwvD1 PRO 10 HB2 0.08 0.02 0.07 -0.04 2.28 2.40 1pwvD1 PRO 10 HB3 0.06 -0.02 0.06 -0.04 2.02 2.08 1pwvD1 PRO 10 HG2 0.04 0.02 0.02 -0.04 2.03 2.07 1pwvD1 PRO 10 HG3 0.03 0.02 -0.14 -0.04 2.03 1.90 1pwvD1 PRO 10 HD2 0.08 0.07 0.14 -0.04 3.68 3.93 1pwvD1 PRO 10 HD3 0.08 0.52 0.18 -0.04 3.65 4.39 1pwvD1 TYR 11 H 0.15 0.07 -0.06 -0.55 8.29 7.90 1pwvD1 TYR 11 HA 0.02 0.08 0.43 -0.75 4.56 4.33 1pwvD1 TYR 11 HB2 0.02 0.12 -0.07 -0.04 3.06 3.10 1pwvD1 TYR 11 HB3 0.02 -0.06 0.09 -0.04 2.98 2.98 1pwvD1 TYR 11 HD2 0.01 0.06 -0.11 -0.04 7.15 7.08 1pwvD1 TYR 11 HE2 0.01 -0.02 -0.01 -0.04 6.85 6.79 1pwvD1 PRO 12 HA 0.06 -0.08 0.38 -0.51 4.44 4.30 1pwvD1 PRO 12 HB2 0.09 0.08 0.02 -0.04 2.28 2.43 1pwvD1 PRO 12 HB3 0.05 0.00 0.10 -0.04 2.02 2.13 1pwvD1 PRO 12 HG2 0.06 0.06 0.05 -0.04 2.03 2.16 1pwvD1 PRO 12 HG3 0.06 0.00 0.10 -0.04 2.03 2.15 1pwvD1 PRO 12 HD2 0.13 0.16 0.06 -0.04 3.68 4.00 1pwvD1 PRO 12 HD3 0.11 0.07 0.01 -0.04 3.65 3.80 1pwvD1 MET 13 H 0.02 -0.01 0.11 -0.55 8.47 8.04 1pwvD1 MET 13 HA -0.03 0.19 0.62 -0.75 4.52 4.54 1pwvD1 MET 13 HB2 -0.01 0.01 0.02 -0.04 2.15 2.13 1pwvD1 MET 13 HB3 -0.02 0.03 0.13 -0.04 2.03 2.13 1pwvD1 MET 13 HG2 -0.01 0.05 0.01 -0.04 2.63 2.63 1pwvD1 MET 13 HG3 0.01 -0.13 0.13 -0.04 2.56 2.52 1pwvD1 MET 13 HE3 0.01 -0.01 -0.04 -0.04 2.10 2.02 1pwvD1 GLU 14 H -0.01 0.17 0.10 -0.55 8.60 8.31 1pwvD1 GLU 14 HA 0.01 0.23 0.89 -0.75 4.29 4.67 1pwvD1 GLU 14 HB2 -0.00 -0.02 0.10 -0.04 2.09 2.13 1pwvD1 GLU 14 HB3 0.01 0.05 0.02 -0.04 1.99 2.03 1pwvD1 GLU 14 HG2 0.01 0.11 -0.25 -0.04 2.34 2.18 1pwvD1 GLU 14 HG3 -0.01 -0.06 -0.07 -0.04 2.34 2.15 1pwvD1 PRO 15 HA 0.00 -0.08 0.34 -0.51 4.44 4.20 1pwvD1 PRO 15 HB2 0.01 0.04 0.08 -0.04 2.28 2.36 1pwvD1 PRO 15 HB3 0.01 0.00 0.05 -0.04 2.02 2.04 1pwvD1 PRO 15 HG2 0.01 0.04 0.07 -0.04 2.03 2.11 1pwvD1 PRO 15 HG3 0.01 0.02 0.07 -0.04 2.03 2.09 1pwvD1 PRO 15 HD2 0.01 0.11 0.15 -0.04 3.68 3.90 1pwvD1 PRO 15 HD3 0.02 0.25 0.21 -0.04 3.65 4.08 1pwvD1 THR 16 H 0.00 0.05 0.09 -0.55 8.28 7.87 1pwvD1 THR 16 HA -0.00 0.13 0.21 -0.75 4.39 3.98 1pwvD1 THR 16 HB 0.00 -0.01 0.08 -0.04 4.32 4.34 1pwvD1 THR 16 HG23 -0.00 0.01 0.05 -0.04 1.22 1.24