============================================================================= 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 6.438 6.833 -1.957 -99.200 -91.000 PHE 9 1.000 0.917 -4.002 2.525 -99.200 -91.000 TRP 14 1.040 -6.384 0.652 4.579 -99.200 -91.000 TRP6 14 1.020 -6.640 2.922 3.849 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xopA16 VAL 1 HA 0.01 -0.06 0.20 -0.75 4.13 3.52 1xopA16 VAL 1 HB 0.00 0.03 0.06 -0.04 2.12 2.17 1xopA16 VAL 1 HG13 0.03 -0.00 -0.07 -0.04 0.97 0.88 1xopA16 VAL 1 HG23 0.01 -0.00 0.03 -0.04 0.95 0.94 1xopA16 LEU 2 H 0.03 0.17 0.20 -0.55 8.37 8.23 1xopA16 LEU 2 HA 0.08 0.25 0.72 -0.75 4.35 4.64 1xopA16 LEU 2 HB2 0.05 -0.02 0.04 -0.04 1.64 1.66 1xopA16 LEU 2 HB3 0.08 -0.12 0.13 -0.04 1.64 1.68 1xopA16 LEU 2 HG 0.03 0.11 -0.35 -0.04 1.64 1.39 1xopA16 LEU 2 HD13 0.03 0.00 -0.01 -0.04 0.93 0.91 1xopA16 LEU 2 HD23 0.04 0.05 0.12 -0.04 0.89 1.05 1xopA16 PHE 3 H 0.22 0.31 0.17 -0.55 8.34 8.48 1xopA16 PHE 3 HA 0.03 0.07 0.47 -0.75 4.62 4.43 1xopA16 PHE 3 HB2 0.02 0.09 0.15 -0.04 3.15 3.37 1xopA16 PHE 3 HB3 0.02 0.06 0.09 -0.04 3.06 3.19 1xopA16 PHE 3 HD2 0.02 0.01 -0.01 -0.04 7.28 7.26 1xopA16 PHE 3 HE2 0.02 0.06 -0.03 -0.04 7.38 7.39 1xopA16 PHE 3 HZ 0.02 0.06 -0.03 -0.04 7.32 7.34 1xopA16 GLY 4 H 0.11 0.11 -0.36 -0.55 8.43 7.75 1xopA16 GLY 4 HA2 0.04 0.05 0.49 -0.51 4.01 4.09 1xopA16 GLY 4 HA3 0.05 0.14 0.25 -0.51 4.01 3.94 1xopA16 ALA 5 H 0.02 0.45 -0.30 -0.55 8.40 8.02 1xopA16 ALA 5 HA 0.04 0.14 0.79 -0.75 4.34 4.56 1xopA16 ALA 5 HB3 -0.03 0.04 0.12 -0.04 1.41 1.50 1xopA16 ILE 6 H -0.06 0.28 0.11 -0.55 8.25 8.03 1xopA16 ILE 6 HA -0.07 0.11 0.09 -0.75 4.18 3.56 1xopA16 ILE 6 HB -0.13 -0.06 0.11 -0.04 1.89 1.76 1xopA16 ILE 6 HG12 0.04 0.05 -0.00 -0.04 1.49 1.54 1xopA16 ILE 6 HG13 0.11 0.04 -0.05 -0.04 1.21 1.26 1xopA16 ILE 6 HG23 0.03 0.02 0.01 -0.04 0.93 0.95 1xopA16 ILE 6 HD13 0.01 0.01 -0.04 -0.04 0.88 0.82 1xopA16 ALA 7 H -0.40 0.21 -0.38 -0.55 8.40 7.29 1xopA16 ALA 7 HA -0.21 0.16 0.75 -0.75 4.34 4.29 1xopA16 ALA 7 HB3 -0.72 0.02 0.03 -0.04 1.41 0.70 1xopA16 GLY 8 H -0.19 0.50 0.13 -0.55 8.43 8.33 1xopA16 GLY 8 HA2 -0.01 0.02 0.30 -0.51 4.01 3.81 1xopA16 GLY 8 HA3 0.02 0.10 0.44 -0.51 4.01 4.06 1xopA16 PHE 9 H 0.14 0.32 -0.19 -0.55 8.34 8.05 1xopA16 PHE 9 HA 0.01 0.04 0.48 -0.75 4.62 4.40 1xopA16 PHE 9 HB2 -0.01 0.04 0.18 -0.04 3.15 3.32 1xopA16 PHE 9 HB3 -0.01 0.20 0.09 -0.04 3.06 3.29 1xopA16 PHE 9 HD2 0.02 0.03 -0.08 -0.04 7.28 7.21 1xopA16 PHE 9 HE2 0.03 0.03 -0.03 -0.04 7.38 7.37 1xopA16 PHE 9 HZ 0.03 0.04 -0.03 -0.04 7.32 7.32 1xopA16 ILE 10 H 0.05 0.40 -0.45 -0.55 8.25 7.70 1xopA16 ILE 10 HA 0.15 0.06 0.66 -0.75 4.18 4.28 1xopA16 ILE 10 HB 0.07 0.11 0.16 -0.04 1.89 2.18 1xopA16 ILE 10 HG12 0.01 -0.05 -0.17 -0.04 1.49 1.23 1xopA16 ILE 10 HG13 -0.01 0.08 0.08 -0.04 1.21 1.32 1xopA16 ILE 10 HG23 0.19 -0.01 0.05 -0.04 0.93 1.12 1xopA16 ILE 10 HD13 0.08 -0.01 -0.09 -0.04 0.88 0.82 1xopA16 GLU 11 H 0.00 0.36 -0.19 -0.55 8.60 8.23 1xopA16 GLU 11 HA -0.03 0.11 0.22 -0.75 4.29 3.83 1xopA16 GLU 11 HB2 -0.02 0.02 0.13 -0.04 2.09 2.18 1xopA16 GLU 11 HB3 -0.03 0.04 -0.01 -0.04 1.99 1.95 1xopA16 GLU 11 HG2 0.01 0.15 0.01 -0.04 2.34 2.47 1xopA16 GLU 11 HG3 0.02 -0.01 -0.03 -0.04 2.34 2.28 1xopA16 ASN 12 H -0.05 0.56 0.20 -0.55 8.53 8.70 1xopA16 ASN 12 HA -0.10 0.12 0.40 -0.75 4.76 4.44 1xopA16 ASN 12 HB2 -0.02 0.05 0.03 -0.04 2.88 2.90 1xopA16 ASN 12 HB3 -0.03 -0.01 0.07 -0.04 2.79 2.78 1xopA16 ASN 12 HD21 -0.00 0.47 0.28 -0.04 7.03 7.74 1xopA16 ASN 12 HD22 0.00 -0.07 0.06 -0.04 7.74 7.70 1xopA16 GLY 13 H -0.23 -0.01 -0.63 -0.55 8.43 7.01 1xopA16 GLY 13 HA2 -0.38 0.13 0.65 -0.51 4.01 3.90 1xopA16 GLY 13 HA3 -1.25 0.11 0.33 -0.51 4.01 2.69 1xopA16 TRP 14 H -0.21 0.41 0.05 -0.55 7.97 7.68 1xopA16 TRP 14 HA -0.19 0.07 0.66 -0.75 4.62 4.41 1xopA16 TRP 14 HB2 -0.13 -0.03 0.16 -0.04 3.23 3.20 1xopA16 TRP 14 HB3 -0.14 0.19 0.34 -0.04 3.23 3.57 1xopA16 TRP 14 HD1 -0.06 -0.01 0.00 -0.04 7.22 7.11 1xopA16 TRP 14 HE1 -0.03 -0.00 -0.05 -0.04 10.20 10.08 1xopA16 TRP 14 HE3 -0.06 0.13 0.11 -0.04 7.59 7.72 1xopA16 TRP 14 HZ2 -0.02 -0.01 -0.02 -0.04 7.44 7.35 1xopA16 TRP 14 HZ3 -0.03 -0.02 -0.00 -0.04 7.13 7.04 1xopA16 TRP 14 HH2 -0.02 -0.01 -0.00 -0.04 7.19 7.11 1xopA16 GLU 15 H -0.34 0.62 0.15 -0.55 8.60 8.48 1xopA16 GLU 15 HA -1.06 0.02 0.26 -0.75 4.29 2.75 1xopA16 GLU 15 HB2 -1.06 0.01 0.17 -0.04 2.09 1.17 1xopA16 GLU 15 HB3 -0.45 0.06 0.20 -0.04 1.99 1.76 1xopA16 GLU 15 HG2 -0.60 0.01 0.09 -0.04 2.34 1.80 1xopA16 GLU 15 HG3 -1.55 -0.03 0.00 -0.04 2.34 0.73 1xopA16 GLY 16 H -0.31 0.05 -1.60 -0.55 8.43 6.02 1xopA16 GLY 16 HA2 -0.17 0.10 0.74 -0.51 4.01 4.17 1xopA16 GLY 16 HA3 -0.16 0.23 0.15 -0.51 4.01 3.73 1xopA16 MET 17 H -0.17 0.45 0.02 -0.55 8.47 8.22 1xopA16 MET 17 HA -0.07 0.07 0.26 -0.75 4.52 4.02 1xopA16 MET 17 HB2 -0.02 -0.06 0.10 -0.04 2.15 2.13 1xopA16 MET 17 HB3 -0.05 0.03 0.16 -0.04 2.03 2.13 1xopA16 MET 17 HG2 -0.06 0.24 0.30 -0.04 2.63 3.07 1xopA16 MET 17 HG3 -0.00 -0.04 -0.13 -0.04 2.56 2.35 1xopA16 MET 17 HE3 0.05 -0.02 -0.02 -0.04 2.10 2.07 1xopA16 ILE 18 H -0.27 0.31 -0.39 -0.55 8.25 7.36 1xopA16 ILE 18 HA -0.10 0.02 0.49 -0.75 4.18 3.83 1xopA16 ILE 18 HB -0.45 0.03 -0.09 -0.04 1.89 1.34 1xopA16 ILE 18 HG12 -0.44 0.14 -0.06 -0.04 1.49 1.08 1xopA16 ILE 18 HG13 -1.00 -0.05 -0.12 -0.04 1.21 -0.01 1xopA16 ILE 18 HG23 -0.20 -0.01 -0.09 -0.04 0.93 0.58 1xopA16 ILE 18 HD13 0.14 -0.01 -0.01 -0.04 0.88 0.96 1xopA16 ASP 19 H -0.15 0.59 -0.44 -0.55 8.40 7.86 1xopA16 ASP 19 HA -0.08 0.03 0.52 -0.75 4.63 4.35 1xopA16 ASP 19 HB2 -0.11 -0.02 0.08 -0.04 2.71 2.62 1xopA16 ASP 19 HB3 -0.09 0.13 0.20 -0.04 2.70 2.91 1xopA16 GLY 20 H -0.05 0.56 -0.31 -0.55 8.43 8.09 1xopA16 GLY 20 HA2 -0.02 0.01 0.16 -0.51 4.01 3.64 1xopA16 GLY 20 HA3 -0.03 0.01 0.04 -0.51 4.01 3.52