============================================================================= 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 7.894 6.426 0.844 -99.200 -91.000 PHE 9 1.000 2.077 -3.886 3.903 -99.200 -91.000 TRP 14 1.040 -8.209 1.662 3.047 -99.200 -91.000 TRP6 14 1.020 -8.056 3.800 1.969 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xopA15 VAL 1 HA 0.01 -0.05 0.19 -0.75 4.13 3.51 1xopA15 VAL 1 HB 0.01 -0.09 0.06 -0.04 2.12 2.06 1xopA15 VAL 1 HG13 0.00 0.01 0.04 -0.04 0.97 0.98 1xopA15 VAL 1 HG23 0.00 0.00 -0.04 -0.04 0.95 0.87 1xopA15 LEU 2 H 0.04 0.06 0.07 -0.55 8.37 7.99 1xopA15 LEU 2 HA 0.07 0.01 0.39 -0.75 4.35 4.07 1xopA15 LEU 2 HB2 0.03 0.24 0.34 -0.04 1.64 2.21 1xopA15 LEU 2 HB3 0.06 -0.20 0.18 -0.04 1.64 1.64 1xopA15 LEU 2 HG 0.03 0.02 0.04 -0.04 1.64 1.69 1xopA15 LEU 2 HD13 0.04 0.00 0.07 -0.04 0.93 1.00 1xopA15 LEU 2 HD23 0.02 0.03 -0.15 -0.04 0.89 0.75 1xopA15 PHE 3 H 0.19 0.19 0.14 -0.55 8.34 8.31 1xopA15 PHE 3 HA 0.02 0.19 0.56 -0.75 4.62 4.63 1xopA15 PHE 3 HB2 0.01 0.03 0.08 -0.04 3.15 3.24 1xopA15 PHE 3 HB3 0.02 0.04 0.04 -0.04 3.06 3.11 1xopA15 PHE 3 HD2 0.02 -0.01 -0.07 -0.04 7.28 7.18 1xopA15 PHE 3 HE2 0.02 0.03 -0.07 -0.04 7.38 7.33 1xopA15 PHE 3 HZ 0.02 0.06 -0.04 -0.04 7.32 7.32 1xopA15 GLY 4 H 0.09 0.12 -0.16 -0.55 8.43 7.93 1xopA15 GLY 4 HA2 0.09 0.08 0.26 -0.51 4.01 3.93 1xopA15 GLY 4 HA3 0.05 0.13 0.30 -0.51 4.01 3.98 1xopA15 ALA 5 H -0.04 0.24 -0.37 -0.55 8.40 7.69 1xopA15 ALA 5 HA 0.01 0.07 0.66 -0.75 4.34 4.32 1xopA15 ALA 5 HB3 -0.04 0.07 0.03 -0.04 1.41 1.44 1xopA15 ILE 6 H -0.27 0.19 -0.23 -0.55 8.25 7.39 1xopA15 ILE 6 HA -0.21 0.10 0.39 -0.75 4.18 3.71 1xopA15 ILE 6 HB -1.53 0.02 0.12 -0.04 1.89 0.46 1xopA15 ILE 6 HG12 -0.25 0.08 0.08 -0.04 1.49 1.36 1xopA15 ILE 6 HG13 -0.23 -0.01 -0.00 -0.04 1.21 0.93 1xopA15 ILE 6 HG23 -0.41 0.00 0.06 -0.04 0.93 0.54 1xopA15 ILE 6 HD13 -0.14 0.01 -0.08 -0.04 0.88 0.62 1xopA15 ALA 7 H -0.20 0.09 -0.58 -0.55 8.40 7.16 1xopA15 ALA 7 HA 0.04 0.16 0.73 -0.75 4.34 4.52 1xopA15 ALA 7 HB3 0.19 0.01 0.03 -0.04 1.41 1.59 1xopA15 GLY 8 H 0.02 0.55 0.04 -0.55 8.43 8.49 1xopA15 GLY 8 HA2 0.05 -0.01 0.25 -0.51 4.01 3.80 1xopA15 GLY 8 HA3 0.05 0.15 0.45 -0.51 4.01 4.15 1xopA15 PHE 9 H 0.15 0.66 -0.12 -0.55 8.34 8.48 1xopA15 PHE 9 HA 0.01 0.03 0.49 -0.75 4.62 4.39 1xopA15 PHE 9 HB2 -0.03 -0.00 0.10 -0.04 3.15 3.17 1xopA15 PHE 9 HB3 -0.04 0.08 0.02 -0.04 3.06 3.08 1xopA15 PHE 9 HD2 -0.01 0.00 -0.09 -0.04 7.28 7.14 1xopA15 PHE 9 HE2 0.00 0.01 -0.03 -0.04 7.38 7.31 1xopA15 PHE 9 HZ 0.00 0.01 -0.01 -0.04 7.32 7.28 1xopA15 ILE 10 H 0.08 0.42 -0.38 -0.55 8.25 7.82 1xopA15 ILE 10 HA -0.05 0.08 0.42 -0.75 4.18 3.88 1xopA15 ILE 10 HB 0.07 0.06 0.03 -0.04 1.89 2.01 1xopA15 ILE 10 HG12 0.05 -0.04 -0.14 -0.04 1.49 1.32 1xopA15 ILE 10 HG13 0.06 -0.00 0.11 -0.04 1.21 1.33 1xopA15 ILE 10 HG23 0.02 -0.02 0.03 -0.04 0.93 0.93 1xopA15 ILE 10 HD13 0.11 -0.01 -0.06 -0.04 0.88 0.88 1xopA15 GLU 11 H 0.04 0.23 -0.45 -0.55 8.60 7.88 1xopA15 GLU 11 HA 0.22 0.10 0.50 -0.75 4.29 4.36 1xopA15 GLU 11 HB2 0.05 0.05 0.17 -0.04 2.09 2.31 1xopA15 GLU 11 HB3 0.05 -0.00 0.03 -0.04 1.99 2.02 1xopA15 GLU 11 HG2 0.14 -0.00 -0.05 -0.04 2.34 2.38 1xopA15 GLU 11 HG3 0.10 0.09 -0.12 -0.04 2.34 2.38 1xopA15 ASN 12 H 0.00 0.69 0.20 -0.55 8.53 8.87 1xopA15 ASN 12 HA -0.05 0.09 0.16 -0.75 4.76 4.20 1xopA15 ASN 12 HB2 -0.00 -0.01 0.13 -0.04 2.88 2.95 1xopA15 ASN 12 HB3 -0.01 0.04 0.01 -0.04 2.79 2.79 1xopA15 ASN 12 HD21 -0.04 -0.01 0.11 -0.04 7.03 7.05 1xopA15 ASN 12 HD22 -0.02 0.00 0.05 -0.04 7.74 7.73 1xopA15 GLY 13 H -0.16 0.18 -0.57 -0.55 8.43 7.33 1xopA15 GLY 13 HA2 -0.23 0.03 0.47 -0.51 4.01 3.77 1xopA15 GLY 13 HA3 -0.53 0.19 0.28 -0.51 4.01 3.45 1xopA15 TRP 14 H 0.09 0.26 -0.76 -0.55 7.97 7.01 1xopA15 TRP 14 HA -0.08 0.14 0.79 -0.75 4.62 4.72 1xopA15 TRP 14 HB2 -0.07 0.03 0.04 -0.04 3.23 3.19 1xopA15 TRP 14 HB3 -0.07 0.14 0.24 -0.04 3.23 3.51 1xopA15 TRP 14 HD1 -0.04 -0.01 -0.02 -0.04 7.22 7.11 1xopA15 TRP 14 HE1 -0.02 -0.01 -0.02 -0.04 10.20 10.11 1xopA15 TRP 14 HE3 -0.03 0.08 0.11 -0.04 7.59 7.72 1xopA15 TRP 14 HZ2 -0.01 -0.00 0.00 -0.04 7.44 7.39 1xopA15 TRP 14 HZ3 -0.01 -0.03 0.02 -0.04 7.13 7.08 1xopA15 TRP 14 HH2 -0.01 -0.02 0.01 -0.04 7.19 7.14 1xopA15 GLU 15 H -0.18 0.63 0.20 -0.55 8.60 8.71 1xopA15 GLU 15 HA -0.51 -0.08 0.46 -0.75 4.29 3.40 1xopA15 GLU 15 HB2 -1.22 0.04 0.16 -0.04 2.09 1.03 1xopA15 GLU 15 HB3 -0.43 0.03 0.21 -0.04 1.99 1.76 1xopA15 GLU 15 HG2 -0.82 0.05 0.06 -0.04 2.34 1.58 1xopA15 GLU 15 HG3 -0.53 0.04 0.06 -0.04 2.34 1.87 1xopA15 GLY 16 H -0.12 0.60 -0.25 -0.55 8.43 8.12 1xopA15 GLY 16 HA2 -0.09 0.12 0.71 -0.51 4.01 4.25 1xopA15 GLY 16 HA3 -0.06 0.14 0.34 -0.51 4.01 3.92 1xopA15 MET 17 H -0.11 0.08 0.24 -0.55 8.47 8.13 1xopA15 MET 17 HA -0.05 0.14 0.67 -0.75 4.52 4.53 1xopA15 MET 17 HB2 -0.01 0.07 -0.02 -0.04 2.15 2.15 1xopA15 MET 17 HB3 -0.01 -0.01 0.10 -0.04 2.03 2.07 1xopA15 MET 17 HG2 -0.03 -0.02 -0.52 -0.04 2.63 2.02 1xopA15 MET 17 HG3 -0.01 -0.01 -0.07 -0.04 2.56 2.43 1xopA15 MET 17 HE3 -0.01 0.00 0.00 -0.04 2.10 2.05 1xopA15 ILE 18 H -0.16 -0.06 0.12 -0.55 8.25 7.59 1xopA15 ILE 18 HA -0.03 0.15 0.49 -0.75 4.18 4.04 1xopA15 ILE 18 HB -0.34 -0.05 0.11 -0.04 1.89 1.58 1xopA15 ILE 18 HG12 -0.20 -0.03 -0.02 -0.04 1.49 1.20 1xopA15 ILE 18 HG13 -0.64 -0.02 -0.15 -0.04 1.21 0.36 1xopA15 ILE 18 HG23 0.02 0.05 -0.07 -0.04 0.93 0.88 1xopA15 ILE 18 HD13 0.21 0.03 -0.06 -0.04 0.88 1.02 1xopA15 ASP 19 H -0.16 -0.07 0.01 -0.55 8.40 7.64 1xopA15 ASP 19 HA -0.10 0.03 0.21 -0.75 4.63 4.01 1xopA15 ASP 19 HB2 -0.06 0.03 -0.12 -0.04 2.71 2.52 1xopA15 ASP 19 HB3 -0.04 0.18 0.10 -0.04 2.70 2.89 1xopA15 GLY 20 H -0.04 0.09 0.06 -0.55 8.43 7.99 1xopA15 GLY 20 HA2 -0.02 0.07 0.18 -0.51 4.01 3.73 1xopA15 GLY 20 HA3 -0.03 0.20 0.55 -0.51 4.01 4.22