============================================================================= 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. PHE 2 1.000 31.183 21.501 4.945 -99.200 -91.000 TYR 9 0.840 42.793 18.425 -3.242 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dwcI1 ASP 1 HB2 -0.17 -0.02 0.07 -0.04 2.71 2.55 1dwcI1 ASP 1 HB3 -0.09 -0.02 0.05 -0.04 2.70 2.60 1dwcI1 PHE 2 H 0.14 0.11 0.07 -0.55 8.34 8.11 1dwcI1 PHE 2 HA -0.00 0.06 0.57 -0.75 4.62 4.50 1dwcI1 PHE 2 HB2 -0.00 -0.04 0.09 -0.04 3.15 3.16 1dwcI1 PHE 2 HB3 -0.00 0.22 -0.03 -0.04 3.06 3.20 1dwcI1 PHE 2 HD2 -0.00 0.00 0.04 -0.04 7.28 7.28 1dwcI1 PHE 2 HE2 -0.01 0.00 -0.01 -0.04 7.38 7.33 1dwcI1 PHE 2 HZ -0.01 0.01 -0.01 -0.04 7.32 7.27 1dwcI1 GLU 3 H 0.13 0.08 0.18 -0.55 8.60 8.44 1dwcI1 GLU 3 HA 0.06 0.07 0.46 -0.75 4.29 4.12 1dwcI1 GLU 3 HB2 0.07 -0.02 0.06 -0.04 2.09 2.16 1dwcI1 GLU 3 HB3 0.04 0.05 0.05 -0.04 1.99 2.09 1dwcI1 GLU 3 HG2 0.02 0.02 0.03 -0.04 2.34 2.37 1dwcI1 GLU 3 HG3 0.02 -0.00 0.07 -0.04 2.34 2.39 1dwcI1 GLU 4 H 0.05 0.08 0.13 -0.55 8.60 8.32 1dwcI1 GLU 4 HA 0.05 0.19 0.86 -0.75 4.29 4.63 1dwcI1 GLU 4 HB2 0.04 0.11 0.02 -0.04 2.09 2.21 1dwcI1 GLU 4 HB3 0.04 0.01 0.03 -0.04 1.99 2.03 1dwcI1 GLU 4 HG2 0.03 -0.05 0.10 -0.04 2.34 2.38 1dwcI1 GLU 4 HG3 0.03 -0.01 -0.01 -0.04 2.34 2.32 1dwcI1 ILE 5 H 0.03 0.12 0.14 -0.55 8.25 8.00 1dwcI1 ILE 5 HA 0.05 0.11 0.60 -0.75 4.18 4.18 1dwcI1 ILE 5 HB 0.04 0.03 0.11 -0.04 1.89 2.04 1dwcI1 ILE 5 HG12 -0.00 -0.04 0.04 -0.04 1.49 1.44 1dwcI1 ILE 5 HG13 0.08 0.08 -0.26 -0.04 1.21 1.07 1dwcI1 ILE 5 HG23 -0.04 0.01 -0.01 -0.04 0.93 0.84 1dwcI1 ILE 5 HD13 -0.08 0.00 -0.06 -0.04 0.88 0.70 1dwcI1 PRO 6 HA 0.06 0.05 0.42 -0.51 4.44 4.47 1dwcI1 PRO 6 HB2 0.05 -0.07 0.06 -0.04 2.28 2.27 1dwcI1 PRO 6 HB3 0.05 0.05 0.13 -0.04 2.02 2.21 1dwcI1 PRO 6 HG2 0.55 0.05 0.10 -0.04 2.03 2.69 1dwcI1 PRO 6 HG3 0.15 0.07 0.10 -0.04 2.03 2.31 1dwcI1 PRO 6 HD2 0.15 0.11 0.21 -0.04 3.68 4.10 1dwcI1 PRO 6 HD3 0.10 0.18 0.21 -0.04 3.65 4.10 1dwcI1 GLU 7 H 0.02 0.15 0.19 -0.55 8.60 8.41 1dwcI1 GLU 7 HA 0.04 0.16 0.44 -0.75 4.29 4.18 1dwcI1 GLU 7 HB2 0.00 0.08 0.16 -0.04 2.09 2.29 1dwcI1 GLU 7 HB3 0.02 0.04 0.12 -0.04 1.99 2.12 1dwcI1 GLU 7 HG2 -0.01 -0.05 -0.01 -0.04 2.34 2.22 1dwcI1 GLU 7 HG3 -0.01 0.04 -0.01 -0.04 2.34 2.32 1dwcI1 GLU 8 H -0.10 0.01 -0.41 -0.55 8.60 7.55 1dwcI1 GLU 8 HA -0.10 0.13 0.41 -0.75 4.29 3.97 1dwcI1 TYR 9 H -0.03 0.27 -0.35 -0.55 8.29 7.63 1dwcI1 TYR 9 HA -0.01 0.10 0.59 -0.75 4.56 4.49 1dwcI1 TYR 9 HB2 -0.02 0.10 -0.05 -0.04 3.06 3.06 1dwcI1 TYR 9 HB3 -0.02 -0.03 0.02 -0.04 2.98 2.91 1dwcI1 TYR 9 HD2 -0.01 0.12 0.02 -0.04 7.15 7.24 1dwcI1 TYR 9 HE2 -0.00 -0.02 0.01 -0.04 6.85 6.79 1dwcI1 LEU 10 H 0.07 0.05 -0.40 -0.55 8.37 7.54 1dwcI1 LEU 10 HA 0.04 0.08 0.70 -0.75 4.35 4.43 1dwcI1 LEU 10 HB2 0.03 -0.04 0.07 -0.04 1.64 1.66 1dwcI1 LEU 10 HB3 0.02 -0.06 0.04 -0.04 1.64 1.60 1dwcI1 LEU 10 HG 0.08 -0.05 -0.25 -0.04 1.64 1.38 1dwcI1 LEU 10 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.82 1dwcI1 LEU 10 HD23 0.00 0.02 -0.06 -0.04 0.89 0.81