============================================================================= 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 8.165 6.143 1.454 -99.200 -91.000 PHE 9 1.000 0.988 -3.212 3.686 -99.200 -91.000 TRP 14 1.040 -8.120 1.920 2.252 -99.200 -91.000 TRP6 14 1.020 -7.855 3.929 0.966 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xopA6 VAL 1 HA 0.01 -0.07 0.21 -0.75 4.13 3.53 1xopA6 VAL 1 HB 0.01 0.02 0.05 -0.04 2.12 2.16 1xopA6 VAL 1 HG13 0.02 -0.00 -0.03 -0.04 0.97 0.91 1xopA6 VAL 1 HG23 0.01 -0.01 -0.04 -0.04 0.95 0.86 1xopA6 LEU 2 H 0.02 0.23 0.19 -0.55 8.37 8.26 1xopA6 LEU 2 HA 0.07 0.21 0.68 -0.75 4.35 4.55 1xopA6 LEU 2 HB2 0.03 -0.05 0.04 -0.04 1.64 1.63 1xopA6 LEU 2 HB3 0.06 -0.14 0.11 -0.04 1.64 1.64 1xopA6 LEU 2 HG 0.04 0.27 -0.01 -0.04 1.64 1.89 1xopA6 LEU 2 HD13 0.02 -0.01 -0.17 -0.04 0.93 0.73 1xopA6 LEU 2 HD23 0.03 -0.00 0.02 -0.04 0.89 0.90 1xopA6 PHE 3 H 0.20 0.27 0.15 -0.55 8.34 8.41 1xopA6 PHE 3 HA 0.02 0.12 0.48 -0.75 4.62 4.49 1xopA6 PHE 3 HB2 0.01 0.07 0.11 -0.04 3.15 3.31 1xopA6 PHE 3 HB3 0.02 0.05 0.06 -0.04 3.06 3.14 1xopA6 PHE 3 HD2 0.02 0.00 -0.07 -0.04 7.28 7.19 1xopA6 PHE 3 HE2 0.02 0.04 -0.06 -0.04 7.38 7.34 1xopA6 PHE 3 HZ 0.02 0.07 -0.04 -0.04 7.32 7.33 1xopA6 GLY 4 H 0.09 0.11 -0.35 -0.55 8.43 7.74 1xopA6 GLY 4 HA2 0.08 0.10 0.29 -0.51 4.01 3.96 1xopA6 GLY 4 HA3 0.05 0.12 0.27 -0.51 4.01 3.94 1xopA6 ALA 5 H -0.05 0.25 -0.42 -0.55 8.40 7.64 1xopA6 ALA 5 HA 0.00 0.10 0.67 -0.75 4.34 4.36 1xopA6 ALA 5 HB3 -0.05 0.05 0.08 -0.04 1.41 1.45 1xopA6 ILE 6 H -0.30 0.19 -0.06 -0.55 8.25 7.53 1xopA6 ILE 6 HA -0.19 0.10 0.37 -0.75 4.18 3.70 1xopA6 ILE 6 HB -1.66 0.06 0.14 -0.04 1.89 0.38 1xopA6 ILE 6 HG12 -0.28 -0.03 0.11 -0.04 1.49 1.25 1xopA6 ILE 6 HG13 -0.24 0.03 0.03 -0.04 1.21 0.98 1xopA6 ILE 6 HG23 -0.34 0.01 0.07 -0.04 0.93 0.63 1xopA6 ILE 6 HD13 -0.14 0.01 -0.05 -0.04 0.88 0.65 1xopA6 ALA 7 H -0.22 0.07 -0.64 -0.55 8.40 7.06 1xopA6 ALA 7 HA 0.03 0.16 0.73 -0.75 4.34 4.51 1xopA6 ALA 7 HB3 0.14 0.00 0.01 -0.04 1.41 1.52 1xopA6 GLY 8 H 0.01 0.52 -0.01 -0.55 8.43 8.40 1xopA6 GLY 8 HA2 0.05 0.01 0.33 -0.51 4.01 3.89 1xopA6 GLY 8 HA3 0.05 0.13 0.45 -0.51 4.01 4.13 1xopA6 PHE 9 H 0.15 0.66 -0.12 -0.55 8.34 8.48 1xopA6 PHE 9 HA 0.01 0.00 0.40 -0.75 4.62 4.28 1xopA6 PHE 9 HB2 -0.03 0.00 0.08 -0.04 3.15 3.17 1xopA6 PHE 9 HB3 -0.04 0.07 0.01 -0.04 3.06 3.05 1xopA6 PHE 9 HD2 -0.01 0.00 -0.10 -0.04 7.28 7.14 1xopA6 PHE 9 HE2 0.01 0.02 -0.03 -0.04 7.38 7.33 1xopA6 PHE 9 HZ 0.01 0.03 -0.00 -0.04 7.32 7.32 1xopA6 ILE 10 H 0.07 0.37 -0.53 -0.55 8.25 7.60 1xopA6 ILE 10 HA -0.06 0.08 0.33 -0.75 4.18 3.77 1xopA6 ILE 10 HB 0.06 0.09 0.06 -0.04 1.89 2.06 1xopA6 ILE 10 HG12 0.05 -0.00 -0.03 -0.04 1.49 1.46 1xopA6 ILE 10 HG13 0.05 -0.04 0.11 -0.04 1.21 1.30 1xopA6 ILE 10 HG23 -0.01 -0.02 0.03 -0.04 0.93 0.90 1xopA6 ILE 10 HD13 0.09 -0.01 -0.04 -0.04 0.88 0.88 1xopA6 GLU 11 H 0.03 0.27 -0.50 -0.55 8.60 7.86 1xopA6 GLU 11 HA 0.32 0.13 0.64 -0.75 4.29 4.62 1xopA6 GLU 11 HB2 0.05 0.05 0.18 -0.04 2.09 2.33 1xopA6 GLU 11 HB3 0.05 -0.01 0.04 -0.04 1.99 2.03 1xopA6 GLU 11 HG2 0.10 0.14 -0.05 -0.04 2.34 2.49 1xopA6 GLU 11 HG3 0.09 -0.02 -0.03 -0.04 2.34 2.34 1xopA6 ASN 12 H -0.00 0.66 0.23 -0.55 8.53 8.88 1xopA6 ASN 12 HA -0.06 0.07 0.24 -0.75 4.76 4.25 1xopA6 ASN 12 HB2 -0.00 -0.02 0.10 -0.04 2.88 2.92 1xopA6 ASN 12 HB3 0.01 0.03 0.04 -0.04 2.79 2.83 1xopA6 ASN 12 HD21 -0.03 0.01 0.01 -0.04 7.03 6.98 1xopA6 ASN 12 HD22 -0.01 0.01 0.02 -0.04 7.74 7.72 1xopA6 GLY 13 H -0.26 0.27 -0.43 -0.55 8.43 7.47 1xopA6 GLY 13 HA2 -0.25 0.05 0.49 -0.51 4.01 3.79 1xopA6 GLY 13 HA3 -0.91 0.13 0.29 -0.51 4.01 3.01 1xopA6 TRP 14 H 0.02 0.32 -0.67 -0.55 7.97 7.09 1xopA6 TRP 14 HA -0.10 0.19 0.77 -0.75 4.62 4.72 1xopA6 TRP 14 HB2 -0.12 0.05 -0.05 -0.04 3.23 3.07 1xopA6 TRP 14 HB3 -0.11 0.13 0.19 -0.04 3.23 3.40 1xopA6 TRP 14 HD1 -0.05 0.03 -0.01 -0.04 7.22 7.15 1xopA6 TRP 14 HE1 -0.03 -0.03 -0.02 -0.04 10.20 10.08 1xopA6 TRP 14 HE3 -0.05 0.12 0.14 -0.04 7.59 7.76 1xopA6 TRP 14 HZ2 -0.02 -0.02 -0.00 -0.04 7.44 7.36 1xopA6 TRP 14 HZ3 -0.02 -0.03 0.01 -0.04 7.13 7.05 1xopA6 TRP 14 HH2 -0.01 -0.03 0.00 -0.04 7.19 7.12 1xopA6 GLU 15 H -0.25 0.65 0.23 -0.55 8.60 8.68 1xopA6 GLU 15 HA -0.58 0.01 0.36 -0.75 4.29 3.33 1xopA6 GLU 15 HB2 -0.39 0.07 0.10 -0.04 2.09 1.83 1xopA6 GLU 15 HB3 -0.37 -0.01 0.17 -0.04 1.99 1.74 1xopA6 GLU 15 HG2 -2.27 -0.01 0.03 -0.04 2.34 0.05 1xopA6 GLU 15 HG3 -0.90 -0.01 0.05 -0.04 2.34 1.44 1xopA6 GLY 16 H -0.14 0.14 -1.24 -0.55 8.43 6.65 1xopA6 GLY 16 HA2 -0.08 0.09 0.79 -0.51 4.01 4.29 1xopA6 GLY 16 HA3 -0.06 0.16 0.27 -0.51 4.01 3.87 1xopA6 MET 17 H -0.07 0.47 -0.05 -0.55 8.47 8.27 1xopA6 MET 17 HA -0.04 0.07 0.64 -0.75 4.52 4.44 1xopA6 MET 17 HB2 -0.00 0.01 0.01 -0.04 2.15 2.13 1xopA6 MET 17 HB3 0.00 0.04 0.10 -0.04 2.03 2.13 1xopA6 MET 17 HG2 -0.02 -0.00 -0.45 -0.04 2.63 2.12 1xopA6 MET 17 HG3 0.00 -0.05 -0.06 -0.04 2.56 2.41 1xopA6 MET 17 HE3 -0.00 0.02 0.03 -0.04 2.10 2.10 1xopA6 ILE 18 H -0.10 0.06 0.03 -0.55 8.25 7.69 1xopA6 ILE 18 HA 0.06 0.16 0.79 -0.75 4.18 4.43 1xopA6 ILE 18 HB -0.09 -0.07 0.09 -0.04 1.89 1.78 1xopA6 ILE 18 HG12 -0.06 0.05 -0.07 -0.04 1.49 1.38 1xopA6 ILE 18 HG13 -0.37 0.00 -0.08 -0.04 1.21 0.72 1xopA6 ILE 18 HG23 0.06 -0.01 -0.11 -0.04 0.93 0.82 1xopA6 ILE 18 HD13 -0.48 -0.01 -0.05 -0.04 0.88 0.30 1xopA6 ASP 19 H -0.04 0.02 0.01 -0.55 8.40 7.85 1xopA6 ASP 19 HA 0.00 0.10 0.49 -0.75 4.63 4.46 1xopA6 ASP 19 HB2 -0.02 0.01 0.05 -0.04 2.71 2.71 1xopA6 ASP 19 HB3 -0.02 0.04 0.02 -0.04 2.70 2.69 1xopA6 GLY 20 H 0.00 0.06 0.06 -0.55 8.43 8.00 1xopA6 GLY 20 HA2 -0.00 0.14 0.22 -0.51 4.01 3.86 1xopA6 GLY 20 HA3 0.01 0.11 0.19 -0.51 4.01 3.80