============================================================================= 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 7.774 6.458 1.159 -99.200 -91.000 PHE 9 1.000 1.727 -3.943 3.867 -99.200 -91.000 TRP 14 1.040 -7.690 2.205 2.564 -99.200 -91.000 TRP6 14 1.020 -7.211 4.275 1.450 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xopA8 VAL 1 HA 0.01 -0.07 0.22 -0.75 4.13 3.53 1xopA8 VAL 1 HB 0.02 -0.01 0.01 -0.04 2.12 2.11 1xopA8 VAL 1 HG13 0.02 -0.02 -0.09 -0.04 0.97 0.85 1xopA8 VAL 1 HG23 0.01 0.01 0.03 -0.04 0.95 0.95 1xopA8 LEU 2 H 0.02 0.26 0.19 -0.55 8.37 8.29 1xopA8 LEU 2 HA 0.07 0.20 0.62 -0.75 4.35 4.49 1xopA8 LEU 2 HB2 0.03 -0.04 0.05 -0.04 1.64 1.64 1xopA8 LEU 2 HB3 0.06 -0.16 0.13 -0.04 1.64 1.63 1xopA8 LEU 2 HG 0.04 0.26 0.04 -0.04 1.64 1.94 1xopA8 LEU 2 HD13 0.02 -0.00 -0.18 -0.04 0.93 0.72 1xopA8 LEU 2 HD23 0.03 -0.01 0.03 -0.04 0.89 0.90 1xopA8 PHE 3 H 0.20 0.26 0.15 -0.55 8.34 8.39 1xopA8 PHE 3 HA 0.02 0.15 0.54 -0.75 4.62 4.58 1xopA8 PHE 3 HB2 0.01 0.07 0.10 -0.04 3.15 3.29 1xopA8 PHE 3 HB3 0.02 0.04 0.05 -0.04 3.06 3.13 1xopA8 PHE 3 HD2 0.02 -0.00 -0.07 -0.04 7.28 7.19 1xopA8 PHE 3 HE2 0.02 0.04 -0.06 -0.04 7.38 7.33 1xopA8 PHE 3 HZ 0.02 0.06 -0.04 -0.04 7.32 7.32 1xopA8 GLY 4 H 0.10 0.12 -0.24 -0.55 8.43 7.86 1xopA8 GLY 4 HA2 0.10 0.10 0.25 -0.51 4.01 3.95 1xopA8 GLY 4 HA3 0.06 0.13 0.28 -0.51 4.01 3.97 1xopA8 ALA 5 H -0.03 0.21 -0.36 -0.55 8.40 7.66 1xopA8 ALA 5 HA 0.01 0.09 0.69 -0.75 4.34 4.39 1xopA8 ALA 5 HB3 -0.04 0.06 0.06 -0.04 1.41 1.45 1xopA8 ILE 6 H -0.27 0.21 -0.14 -0.55 8.25 7.50 1xopA8 ILE 6 HA -0.20 0.10 0.40 -0.75 4.18 3.73 1xopA8 ILE 6 HB -1.58 0.06 0.15 -0.04 1.89 0.47 1xopA8 ILE 6 HG12 -0.26 -0.02 0.14 -0.04 1.49 1.31 1xopA8 ILE 6 HG13 -0.27 0.03 0.04 -0.04 1.21 0.96 1xopA8 ILE 6 HG23 -0.42 0.01 0.07 -0.04 0.93 0.55 1xopA8 ILE 6 HD13 -0.14 0.01 -0.05 -0.04 0.88 0.65 1xopA8 ALA 7 H -0.18 0.05 -0.57 -0.55 8.40 7.16 1xopA8 ALA 7 HA 0.04 0.18 0.73 -0.75 4.34 4.54 1xopA8 ALA 7 HB3 0.18 0.01 0.02 -0.04 1.41 1.58 1xopA8 GLY 8 H 0.03 0.52 0.01 -0.55 8.43 8.44 1xopA8 GLY 8 HA2 0.06 0.00 0.26 -0.51 4.01 3.82 1xopA8 GLY 8 HA3 0.06 0.15 0.46 -0.51 4.01 4.16 1xopA8 PHE 9 H 0.16 0.65 -0.11 -0.55 8.34 8.48 1xopA8 PHE 9 HA 0.01 0.03 0.50 -0.75 4.62 4.41 1xopA8 PHE 9 HB2 -0.03 -0.00 0.11 -0.04 3.15 3.19 1xopA8 PHE 9 HB3 -0.04 0.08 0.04 -0.04 3.06 3.10 1xopA8 PHE 9 HD2 -0.01 0.00 -0.07 -0.04 7.28 7.17 1xopA8 PHE 9 HE2 -0.00 0.01 -0.03 -0.04 7.38 7.32 1xopA8 PHE 9 HZ 0.00 0.02 -0.01 -0.04 7.32 7.29 1xopA8 ILE 10 H 0.08 0.41 -0.40 -0.55 8.25 7.78 1xopA8 ILE 10 HA -0.08 0.08 0.37 -0.75 4.18 3.80 1xopA8 ILE 10 HB 0.07 0.07 0.02 -0.04 1.89 2.01 1xopA8 ILE 10 HG12 0.05 -0.05 -0.14 -0.04 1.49 1.31 1xopA8 ILE 10 HG13 0.04 0.01 0.11 -0.04 1.21 1.33 1xopA8 ILE 10 HG23 -0.04 -0.01 0.05 -0.04 0.93 0.88 1xopA8 ILE 10 HD13 0.11 -0.02 -0.06 -0.04 0.88 0.87 1xopA8 GLU 11 H 0.06 0.22 -0.53 -0.55 8.60 7.79 1xopA8 GLU 11 HA 0.29 0.11 0.63 -0.75 4.29 4.56 1xopA8 GLU 11 HB2 0.07 0.06 0.17 -0.04 2.09 2.35 1xopA8 GLU 11 HB3 0.06 -0.01 0.02 -0.04 1.99 2.02 1xopA8 GLU 11 HG2 0.18 0.00 -0.06 -0.04 2.34 2.42 1xopA8 GLU 11 HG3 0.13 0.10 -0.17 -0.04 2.34 2.37 1xopA8 ASN 12 H 0.02 0.70 0.21 -0.55 8.53 8.91 1xopA8 ASN 12 HA -0.03 0.05 0.32 -0.75 4.76 4.34 1xopA8 ASN 12 HB2 0.01 -0.02 0.12 -0.04 2.88 2.95 1xopA8 ASN 12 HB3 0.01 0.06 0.12 -0.04 2.79 2.93 1xopA8 ASN 12 HD21 -0.02 -0.01 0.04 -0.04 7.03 7.00 1xopA8 ASN 12 HD22 -0.00 0.02 0.02 -0.04 7.74 7.73 1xopA8 GLY 13 H -0.17 0.30 -0.40 -0.55 8.43 7.61 1xopA8 GLY 13 HA2 -0.19 0.05 0.39 -0.51 4.01 3.75 1xopA8 GLY 13 HA3 -0.47 0.15 0.29 -0.51 4.01 3.47 1xopA8 TRP 14 H 0.08 0.29 -0.82 -0.55 7.97 6.97 1xopA8 TRP 14 HA -0.08 0.16 0.82 -0.75 4.62 4.78 1xopA8 TRP 14 HB2 -0.08 0.06 -0.08 -0.04 3.23 3.09 1xopA8 TRP 14 HB3 -0.07 0.13 0.21 -0.04 3.23 3.45 1xopA8 TRP 14 HD1 -0.04 -0.01 0.03 -0.04 7.22 7.16 1xopA8 TRP 14 HE1 -0.02 -0.01 -0.02 -0.04 10.20 10.11 1xopA8 TRP 14 HE3 -0.03 0.11 0.12 -0.04 7.59 7.75 1xopA8 TRP 14 HZ2 -0.01 -0.01 -0.00 -0.04 7.44 7.38 1xopA8 TRP 14 HZ3 -0.01 -0.03 0.01 -0.04 7.13 7.06 1xopA8 TRP 14 HH2 -0.00 -0.02 0.00 -0.04 7.19 7.13 1xopA8 GLU 15 H -0.14 0.66 0.25 -0.55 8.60 8.82 1xopA8 GLU 15 HA -0.50 0.01 0.38 -0.75 4.29 3.42 1xopA8 GLU 15 HB2 -0.28 0.07 0.12 -0.04 2.09 1.95 1xopA8 GLU 15 HB3 -0.35 -0.01 0.20 -0.04 1.99 1.79 1xopA8 GLU 15 HG2 -1.62 0.01 0.10 -0.04 2.34 0.78 1xopA8 GLU 15 HG3 -0.71 -0.00 0.06 -0.04 2.34 1.65 1xopA8 GLY 16 H -0.10 0.11 -1.13 -0.55 8.43 6.77 1xopA8 GLY 16 HA2 -0.07 0.11 0.72 -0.51 4.01 4.26 1xopA8 GLY 16 HA3 -0.05 0.16 0.32 -0.51 4.01 3.93 1xopA8 MET 17 H -0.06 0.39 0.15 -0.55 8.47 8.40 1xopA8 MET 17 HA -0.02 0.19 0.73 -0.75 4.52 4.66 1xopA8 MET 17 HB2 0.02 0.08 -0.01 -0.04 2.15 2.20 1xopA8 MET 17 HB3 0.01 -0.02 0.08 -0.04 2.03 2.06 1xopA8 MET 17 HG2 -0.01 0.07 -0.07 -0.04 2.63 2.58 1xopA8 MET 17 HG3 -0.01 -0.05 -0.44 -0.04 2.56 2.02 1xopA8 MET 17 HE3 0.00 -0.01 -0.04 -0.04 2.10 2.01 1xopA8 ILE 18 H -0.10 0.19 0.22 -0.55 8.25 8.01 1xopA8 ILE 18 HA 0.00 0.11 0.46 -0.75 4.18 4.00 1xopA8 ILE 18 HB -0.25 -0.05 0.07 -0.04 1.89 1.63 1xopA8 ILE 18 HG12 0.04 0.11 0.00 -0.04 1.49 1.61 1xopA8 ILE 18 HG13 -0.40 -0.05 -0.09 -0.04 1.21 0.63 1xopA8 ILE 18 HG23 -0.10 -0.01 -0.08 -0.04 0.93 0.70 1xopA8 ILE 18 HD13 0.23 0.00 0.01 -0.04 0.88 1.09 1xopA8 ASP 19 H -0.07 0.06 -0.37 -0.55 8.40 7.48 1xopA8 ASP 19 HA -0.04 -0.01 0.48 -0.75 4.63 4.31 1xopA8 ASP 19 HB2 -0.06 -0.00 0.00 -0.04 2.71 2.61 1xopA8 ASP 19 HB3 -0.05 0.05 0.01 -0.04 2.70 2.68 1xopA8 GLY 20 H -0.02 0.17 0.14 -0.55 8.43 8.17 1xopA8 GLY 20 HA2 -0.01 0.20 0.51 -0.51 4.01 4.20 1xopA8 GLY 20 HA3 -0.01 0.06 0.17 -0.51 4.01 3.73