============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 3 1.000 4.761 6.714 -2.496 -99.200 -91.000 PHE 9 1.000 2.725 -5.166 1.795 -99.200 -91.000 TRP 14 1.040 -7.944 2.126 2.227 -99.200 -91.000 TRP6 14 1.020 -7.871 4.193 1.012 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xopA11 VAL 1 HA -0.01 -0.05 0.19 -0.75 4.13 3.50 1xopA11 VAL 1 HB 0.00 -0.11 0.09 -0.04 2.12 2.07 1xopA11 VAL 1 HG13 -0.01 0.01 0.04 -0.04 0.97 0.97 1xopA11 VAL 1 HG23 -0.00 0.01 -0.05 -0.04 0.95 0.87 1xopA11 LEU 2 H 0.02 0.09 0.09 -0.55 8.37 8.02 1xopA11 LEU 2 HA 0.07 0.06 0.37 -0.75 4.35 4.09 1xopA11 LEU 2 HB2 0.05 0.24 0.11 -0.04 1.64 2.00 1xopA11 LEU 2 HB3 0.08 -0.13 0.20 -0.04 1.64 1.75 1xopA11 LEU 2 HG 0.04 0.05 0.02 -0.04 1.64 1.71 1xopA11 LEU 2 HD13 0.05 0.00 0.08 -0.04 0.93 1.01 1xopA11 LEU 2 HD23 0.02 0.03 -0.09 -0.04 0.89 0.81 1xopA11 PHE 3 H 0.21 0.24 0.16 -0.55 8.34 8.39 1xopA11 PHE 3 HA 0.03 0.06 0.23 -0.75 4.62 4.18 1xopA11 PHE 3 HB2 0.02 0.06 0.14 -0.04 3.15 3.33 1xopA11 PHE 3 HB3 0.02 0.05 0.13 -0.04 3.06 3.22 1xopA11 PHE 3 HD2 0.03 0.02 -0.11 -0.04 7.28 7.18 1xopA11 PHE 3 HE2 0.03 0.05 -0.04 -0.04 7.38 7.38 1xopA11 PHE 3 HZ 0.03 0.05 -0.03 -0.04 7.32 7.34 1xopA11 GLY 4 H 0.16 0.10 -0.34 -0.55 8.43 7.81 1xopA11 GLY 4 HA2 0.13 0.02 0.34 -0.51 4.01 3.99 1xopA11 GLY 4 HA3 0.10 0.12 0.26 -0.51 4.01 3.98 1xopA11 ALA 5 H 0.02 0.46 -0.39 -0.55 8.40 7.94 1xopA11 ALA 5 HA 0.04 0.12 0.82 -0.75 4.34 4.57 1xopA11 ALA 5 HB3 -0.04 0.02 0.04 -0.04 1.41 1.39 1xopA11 ILE 6 H -0.05 0.51 -0.01 -0.55 8.25 8.15 1xopA11 ILE 6 HA -0.06 0.10 0.06 -0.75 4.18 3.52 1xopA11 ILE 6 HB -0.09 -0.07 -0.06 -0.04 1.89 1.63 1xopA11 ILE 6 HG12 -0.03 0.06 -0.02 -0.04 1.49 1.46 1xopA11 ILE 6 HG13 -0.02 0.17 -0.07 -0.04 1.21 1.25 1xopA11 ILE 6 HG23 -0.04 0.01 -0.01 -0.04 0.93 0.85 1xopA11 ILE 6 HD13 0.01 -0.04 -0.05 -0.04 0.88 0.76 1xopA11 ALA 7 H -0.30 0.19 -0.53 -0.55 8.40 7.22 1xopA11 ALA 7 HA -0.21 0.15 0.78 -0.75 4.34 4.32 1xopA11 ALA 7 HB3 -1.11 0.02 0.03 -0.04 1.41 0.31 1xopA11 GLY 8 H -0.30 0.70 0.10 -0.55 8.43 8.38 1xopA11 GLY 8 HA2 0.03 -0.04 0.31 -0.51 4.01 3.80 1xopA11 GLY 8 HA3 0.04 0.18 0.38 -0.51 4.01 4.10 1xopA11 PHE 9 H 0.12 0.45 -0.28 -0.55 8.34 8.08 1xopA11 PHE 9 HA -0.00 0.08 0.53 -0.75 4.62 4.47 1xopA11 PHE 9 HB2 -0.02 0.01 0.16 -0.04 3.15 3.26 1xopA11 PHE 9 HB3 -0.03 0.11 0.01 -0.04 3.06 3.11 1xopA11 PHE 9 HD2 -0.01 0.01 -0.08 -0.04 7.28 7.16 1xopA11 PHE 9 HE2 0.00 -0.00 -0.03 -0.04 7.38 7.31 1xopA11 PHE 9 HZ 0.00 -0.00 -0.02 -0.04 7.32 7.26 1xopA11 ILE 10 H 0.05 0.39 -0.33 -0.55 8.25 7.80 1xopA11 ILE 10 HA 0.00 0.10 0.57 -0.75 4.18 4.10 1xopA11 ILE 10 HB -0.01 0.07 0.11 -0.04 1.89 2.02 1xopA11 ILE 10 HG12 0.00 -0.03 -0.11 -0.04 1.49 1.31 1xopA11 ILE 10 HG13 -0.02 0.05 0.08 -0.04 1.21 1.27 1xopA11 ILE 10 HG23 -0.01 -0.01 0.03 -0.04 0.93 0.90 1xopA11 ILE 10 HD13 0.10 -0.01 -0.12 -0.04 0.88 0.81 1xopA11 GLU 11 H 0.03 0.46 -0.10 -0.55 8.60 8.44 1xopA11 GLU 11 HA 0.25 0.04 0.42 -0.75 4.29 4.24 1xopA11 GLU 11 HB2 0.06 0.06 0.17 -0.04 2.09 2.35 1xopA11 GLU 11 HB3 0.11 0.01 0.04 -0.04 1.99 2.11 1xopA11 GLU 11 HG2 0.18 -0.01 -0.01 -0.04 2.34 2.46 1xopA11 GLU 11 HG3 0.06 0.06 -0.04 -0.04 2.34 2.38 1xopA11 ASN 12 H 0.00 0.64 0.08 -0.55 8.53 8.70 1xopA11 ASN 12 HA -0.05 0.03 0.32 -0.75 4.76 4.30 1xopA11 ASN 12 HB2 -0.07 0.10 0.09 -0.04 2.88 2.96 1xopA11 ASN 12 HB3 -0.07 -0.00 0.03 -0.04 2.79 2.70 1xopA11 ASN 12 HD21 0.03 0.57 0.23 -0.04 7.03 7.81 1xopA11 ASN 12 HD22 0.04 -0.10 0.05 -0.04 7.74 7.69 1xopA11 GLY 13 H -0.09 -0.07 -1.24 -0.55 8.43 6.49 1xopA11 GLY 13 HA2 -0.22 0.05 0.46 -0.51 4.01 3.79 1xopA11 GLY 13 HA3 -0.16 0.09 0.27 -0.51 4.01 3.70 1xopA11 TRP 14 H 0.19 0.65 0.01 -0.55 7.97 8.27 1xopA11 TRP 14 HA -0.05 0.03 0.48 -0.75 4.62 4.33 1xopA11 TRP 14 HB2 -0.04 0.03 0.17 -0.04 3.23 3.36 1xopA11 TRP 14 HB3 -0.04 0.07 0.29 -0.04 3.23 3.51 1xopA11 TRP 14 HD1 -0.02 -0.00 0.02 -0.04 7.22 7.18 1xopA11 TRP 14 HE1 -0.01 0.01 -0.02 -0.04 10.20 10.13 1xopA11 TRP 14 HE3 -0.01 0.01 0.04 -0.04 7.59 7.60 1xopA11 TRP 14 HZ2 -0.00 -0.00 -0.01 -0.04 7.44 7.38 1xopA11 TRP 14 HZ3 0.01 -0.02 -0.00 -0.04 7.13 7.07 1xopA11 TRP 14 HH2 0.00 -0.01 -0.01 -0.04 7.19 7.13 1xopA11 GLU 15 H -0.02 0.79 0.05 -0.55 8.60 8.88 1xopA11 GLU 15 HA -0.57 -0.02 0.15 -0.75 4.29 3.10 1xopA11 GLU 15 HB2 -0.15 0.09 0.02 -0.04 2.09 2.01 1xopA11 GLU 15 HB3 -0.29 -0.03 0.15 -0.04 1.99 1.78 1xopA11 GLU 15 HG2 -0.93 -0.03 0.01 -0.04 2.34 1.35 1xopA11 GLU 15 HG3 -0.50 -0.03 0.07 -0.04 2.34 1.85 1xopA11 GLY 16 H -0.11 0.24 -1.10 -0.55 8.43 6.92 1xopA11 GLY 16 HA2 -0.09 0.10 0.72 -0.51 4.01 4.23 1xopA11 GLY 16 HA3 -0.07 0.11 0.27 -0.51 4.01 3.81 1xopA11 MET 17 H -0.08 0.53 0.21 -0.55 8.47 8.58 1xopA11 MET 17 HA -0.02 0.13 0.68 -0.75 4.52 4.55 1xopA11 MET 17 HB2 0.05 0.13 0.12 -0.04 2.15 2.40 1xopA11 MET 17 HB3 0.03 -0.08 0.09 -0.04 2.03 2.03 1xopA11 MET 17 HG2 -0.02 0.07 -0.24 -0.04 2.63 2.40 1xopA11 MET 17 HG3 0.01 -0.03 -0.02 -0.04 2.56 2.48 1xopA11 MET 17 HE3 0.00 -0.04 0.03 -0.04 2.10 2.06 1xopA11 ILE 18 H -0.15 0.14 0.04 -0.55 8.25 7.74 1xopA11 ILE 18 HA 0.01 0.05 0.35 -0.75 4.18 3.84 1xopA11 ILE 18 HB -0.22 -0.01 0.03 -0.04 1.89 1.66 1xopA11 ILE 18 HG12 -0.39 0.00 -0.02 -0.04 1.49 1.03 1xopA11 ILE 18 HG13 -0.59 0.12 -0.06 -0.04 1.21 0.64 1xopA11 ILE 18 HG23 -0.08 -0.00 -0.09 -0.04 0.93 0.71 1xopA11 ILE 18 HD13 -1.16 -0.00 -0.06 -0.04 0.88 -0.39 1xopA11 ASP 19 H -0.07 0.15 -0.37 -0.55 8.40 7.56 1xopA11 ASP 19 HA -0.02 0.12 0.73 -0.75 4.63 4.71 1xopA11 ASP 19 HB2 -0.05 -0.01 0.08 -0.04 2.71 2.68 1xopA11 ASP 19 HB3 -0.03 0.02 0.04 -0.04 2.70 2.70 1xopA11 GLY 20 H -0.01 0.22 -0.16 -0.55 8.43 7.94 1xopA11 GLY 20 HA2 -0.01 0.03 0.17 -0.51 4.01 3.69 1xopA11 GLY 20 HA3 -0.02 0.16 0.21 -0.51 4.01 3.85