============================================================================= 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 5.872 6.617 -3.214 -99.200 -91.000 PHE 9 1.000 0.899 -3.672 3.235 -99.200 -91.000 TRP 14 1.040 -6.042 0.120 5.144 -99.200 -91.000 TRP6 14 1.020 -5.986 2.494 5.503 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xopA13 VAL 1 HA 0.01 -0.08 0.23 -0.75 4.13 3.53 1xopA13 VAL 1 HB 0.02 0.00 0.03 -0.04 2.12 2.14 1xopA13 VAL 1 HG13 0.03 -0.02 -0.07 -0.04 0.97 0.87 1xopA13 VAL 1 HG23 0.01 0.01 0.03 -0.04 0.95 0.96 1xopA13 LEU 2 H 0.04 0.19 0.19 -0.55 8.37 8.24 1xopA13 LEU 2 HA 0.08 0.23 0.65 -0.75 4.35 4.56 1xopA13 LEU 2 HB2 0.05 -0.04 0.02 -0.04 1.64 1.62 1xopA13 LEU 2 HB3 0.08 -0.15 0.12 -0.04 1.64 1.65 1xopA13 LEU 2 HG 0.04 0.26 0.04 -0.04 1.64 1.94 1xopA13 LEU 2 HD13 0.02 0.00 -0.20 -0.04 0.93 0.72 1xopA13 LEU 2 HD23 0.04 0.00 0.02 -0.04 0.89 0.91 1xopA13 PHE 3 H 0.22 0.31 0.16 -0.55 8.34 8.47 1xopA13 PHE 3 HA 0.03 0.08 0.49 -0.75 4.62 4.46 1xopA13 PHE 3 HB2 0.02 0.09 0.14 -0.04 3.15 3.36 1xopA13 PHE 3 HB3 0.02 0.06 0.10 -0.04 3.06 3.20 1xopA13 PHE 3 HD2 0.02 0.02 -0.02 -0.04 7.28 7.26 1xopA13 PHE 3 HE2 0.02 0.06 -0.03 -0.04 7.38 7.39 1xopA13 PHE 3 HZ 0.02 0.06 -0.01 -0.04 7.32 7.35 1xopA13 GLY 4 H 0.13 0.11 -0.30 -0.55 8.43 7.82 1xopA13 GLY 4 HA2 0.02 0.06 0.42 -0.51 4.01 4.00 1xopA13 GLY 4 HA3 0.06 0.14 0.24 -0.51 4.01 3.93 1xopA13 ALA 5 H 0.02 0.36 -0.43 -0.55 8.40 7.81 1xopA13 ALA 5 HA 0.05 0.16 0.80 -0.75 4.34 4.60 1xopA13 ALA 5 HB3 -0.02 0.04 0.12 -0.04 1.41 1.51 1xopA13 ILE 6 H -0.02 0.32 0.14 -0.55 8.25 8.14 1xopA13 ILE 6 HA -0.02 0.10 0.09 -0.75 4.18 3.59 1xopA13 ILE 6 HB 0.02 -0.05 0.11 -0.04 1.89 1.93 1xopA13 ILE 6 HG12 0.01 0.03 0.03 -0.04 1.49 1.52 1xopA13 ILE 6 HG13 0.03 0.04 0.09 -0.04 1.21 1.34 1xopA13 ILE 6 HG23 0.04 0.02 0.01 -0.04 0.93 0.96 1xopA13 ILE 6 HD13 0.07 0.01 -0.04 -0.04 0.88 0.87 1xopA13 ALA 7 H -0.33 0.25 -0.34 -0.55 8.40 7.43 1xopA13 ALA 7 HA -0.20 0.17 0.84 -0.75 4.34 4.40 1xopA13 ALA 7 HB3 -1.04 0.02 0.04 -0.04 1.41 0.39 1xopA13 GLY 8 H -0.26 0.52 0.09 -0.55 8.43 8.24 1xopA13 GLY 8 HA2 -0.05 0.00 0.25 -0.51 4.01 3.70 1xopA13 GLY 8 HA3 -0.01 0.12 0.40 -0.51 4.01 4.01 1xopA13 PHE 9 H 0.12 0.45 -0.26 -0.55 8.34 8.10 1xopA13 PHE 9 HA 0.01 0.06 0.60 -0.75 4.62 4.54 1xopA13 PHE 9 HB2 -0.01 0.01 0.17 -0.04 3.15 3.28 1xopA13 PHE 9 HB3 -0.01 0.14 0.04 -0.04 3.06 3.19 1xopA13 PHE 9 HD2 0.01 0.03 -0.07 -0.04 7.28 7.21 1xopA13 PHE 9 HE2 0.00 0.03 -0.03 -0.04 7.38 7.34 1xopA13 PHE 9 HZ 0.02 0.04 -0.04 -0.04 7.32 7.29 1xopA13 ILE 10 H 0.05 0.50 -0.30 -0.55 8.25 7.95 1xopA13 ILE 10 HA 0.19 0.04 0.46 -0.75 4.18 4.12 1xopA13 ILE 10 HB 0.04 0.10 0.14 -0.04 1.89 2.13 1xopA13 ILE 10 HG12 0.03 -0.04 -0.09 -0.04 1.49 1.35 1xopA13 ILE 10 HG13 0.04 0.06 0.13 -0.04 1.21 1.41 1xopA13 ILE 10 HG23 0.28 -0.01 0.06 -0.04 0.93 1.22 1xopA13 ILE 10 HD13 0.14 -0.02 -0.06 -0.04 0.88 0.89 1xopA13 GLU 11 H -0.03 0.24 -0.31 -0.55 8.60 7.94 1xopA13 GLU 11 HA -0.09 0.13 0.55 -0.75 4.29 4.13 1xopA13 GLU 11 HB2 -0.05 0.05 -0.06 -0.04 2.09 1.98 1xopA13 GLU 11 HB3 -0.04 0.01 -0.04 -0.04 1.99 1.88 1xopA13 GLU 11 HG2 -0.05 0.09 -0.10 -0.04 2.34 2.24 1xopA13 GLU 11 HG3 -0.04 0.03 0.13 -0.04 2.34 2.42 1xopA13 ASN 12 H -0.06 0.49 0.12 -0.55 8.53 8.53 1xopA13 ASN 12 HA -0.07 0.14 0.49 -0.75 4.76 4.57 1xopA13 ASN 12 HB2 -0.02 0.08 0.05 -0.04 2.88 2.95 1xopA13 ASN 12 HB3 -0.03 -0.00 0.08 -0.04 2.79 2.80 1xopA13 ASN 12 HD21 -0.01 0.50 0.27 -0.04 7.03 7.76 1xopA13 ASN 12 HD22 -0.01 -0.09 0.05 -0.04 7.74 7.65 1xopA13 GLY 13 H -0.23 0.02 -0.35 -0.55 8.43 7.32 1xopA13 GLY 13 HA2 -0.29 0.13 0.65 -0.51 4.01 3.98 1xopA13 GLY 13 HA3 -1.13 0.05 0.35 -0.51 4.01 2.78 1xopA13 TRP 14 H -0.23 0.44 0.03 -0.55 7.97 7.66 1xopA13 TRP 14 HA -0.19 0.13 0.61 -0.75 4.62 4.41 1xopA13 TRP 14 HB2 -0.17 -0.01 0.10 -0.04 3.23 3.11 1xopA13 TRP 14 HB3 -0.15 0.14 0.29 -0.04 3.23 3.47 1xopA13 TRP 14 HD1 -0.06 0.02 0.01 -0.04 7.22 7.15 1xopA13 TRP 14 HE1 -0.02 0.00 -0.02 -0.04 10.20 10.11 1xopA13 TRP 14 HE3 -0.04 0.03 0.10 -0.04 7.59 7.64 1xopA13 TRP 14 HZ2 -0.01 -0.00 -0.00 -0.04 7.44 7.38 1xopA13 TRP 14 HZ3 -0.01 -0.01 0.03 -0.04 7.13 7.09 1xopA13 TRP 14 HH2 -0.01 -0.01 0.01 -0.04 7.19 7.14 1xopA13 GLU 15 H -0.14 0.66 0.14 -0.55 8.60 8.72 1xopA13 GLU 15 HA -0.59 0.01 0.15 -0.75 4.29 3.10 1xopA13 GLU 15 HB2 -0.24 0.04 0.28 -0.04 2.09 2.13 1xopA13 GLU 15 HB3 -0.35 -0.04 0.23 -0.04 1.99 1.79 1xopA13 GLU 15 HG2 -0.89 0.00 0.14 -0.04 2.34 1.55 1xopA13 GLU 15 HG3 -0.39 -0.03 0.07 -0.04 2.34 1.95 1xopA13 GLY 16 H -0.16 0.13 -1.27 -0.55 8.43 6.58 1xopA13 GLY 16 HA2 -0.10 0.09 0.76 -0.51 4.01 4.25 1xopA13 GLY 16 HA3 -0.09 0.09 0.19 -0.51 4.01 3.69 1xopA13 MET 17 H -0.11 0.55 0.07 -0.55 8.47 8.43 1xopA13 MET 17 HA -0.04 0.12 0.78 -0.75 4.52 4.63 1xopA13 MET 17 HB2 -0.01 0.19 0.14 -0.04 2.15 2.43 1xopA13 MET 17 HB3 0.00 -0.07 0.19 -0.04 2.03 2.11 1xopA13 MET 17 HG2 -0.05 0.05 -0.27 -0.04 2.63 2.32 1xopA13 MET 17 HG3 -0.01 -0.03 0.03 -0.04 2.56 2.50 1xopA13 MET 17 HE3 -0.00 -0.03 0.06 -0.04 2.10 2.08 1xopA13 ILE 18 H -0.12 0.16 -0.08 -0.55 8.25 7.66 1xopA13 ILE 18 HA -0.03 0.14 0.47 -0.75 4.18 4.01 1xopA13 ILE 18 HB -0.13 0.00 0.00 -0.04 1.89 1.72 1xopA13 ILE 18 HG12 -0.31 -0.02 -0.02 -0.04 1.49 1.09 1xopA13 ILE 18 HG13 -0.40 0.01 -0.03 -0.04 1.21 0.76 1xopA13 ILE 18 HG23 -0.08 -0.02 0.00 -0.04 0.93 0.79 1xopA13 ILE 18 HD13 -0.53 -0.00 -0.14 -0.04 0.88 0.16 1xopA13 ASP 19 H -0.05 0.10 -0.37 -0.55 8.40 7.54 1xopA13 ASP 19 HA -0.03 0.02 0.17 -0.75 4.63 4.04 1xopA13 ASP 19 HB2 -0.01 0.13 -0.28 -0.04 2.71 2.51 1xopA13 ASP 19 HB3 -0.01 -0.02 0.08 -0.04 2.70 2.71 1xopA13 GLY 20 H -0.03 0.25 -0.81 -0.55 8.43 7.30 1xopA13 GLY 20 HA2 -0.01 0.10 0.20 -0.51 4.01 3.79 1xopA13 GLY 20 HA3 -0.02 0.04 0.12 -0.51 4.01 3.64