============================================================================= 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 8.205 6.078 1.822 -99.200 -91.000 PHE 9 1.000 2.107 -4.912 2.544 -99.200 -91.000 TRP 14 1.040 -8.281 2.493 1.324 -99.200 -91.000 TRP6 14 1.020 -7.887 4.201 -0.317 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xopA1 VAL 1 HA 0.03 -0.03 0.21 -0.75 4.13 3.58 1xopA1 VAL 1 HB 0.00 -0.14 0.18 -0.04 2.12 2.11 1xopA1 VAL 1 HG13 0.01 0.00 0.02 -0.04 0.97 0.96 1xopA1 VAL 1 HG23 -0.01 0.01 0.05 -0.04 0.95 0.95 1xopA1 LEU 2 H 0.02 0.05 0.12 -0.55 8.37 8.02 1xopA1 LEU 2 HA 0.07 0.18 0.78 -0.75 4.35 4.62 1xopA1 LEU 2 HB2 0.03 0.00 0.10 -0.04 1.64 1.73 1xopA1 LEU 2 HB3 0.05 -0.21 0.15 -0.04 1.64 1.59 1xopA1 LEU 2 HG 0.03 0.00 0.07 -0.04 1.64 1.70 1xopA1 LEU 2 HD13 0.04 0.02 0.09 -0.04 0.93 1.04 1xopA1 LEU 2 HD23 0.02 0.02 0.01 -0.04 0.89 0.90 1xopA1 PHE 3 H 0.18 0.14 0.12 -0.55 8.34 8.23 1xopA1 PHE 3 HA 0.01 0.28 0.74 -0.75 4.62 4.91 1xopA1 PHE 3 HB2 0.01 0.11 -0.03 -0.04 3.15 3.20 1xopA1 PHE 3 HB3 0.01 -0.00 0.02 -0.04 3.06 3.05 1xopA1 PHE 3 HD2 0.01 0.03 -0.08 -0.04 7.28 7.21 1xopA1 PHE 3 HE2 0.01 0.03 -0.06 -0.04 7.38 7.32 1xopA1 PHE 3 HZ 0.01 0.04 -0.04 -0.04 7.32 7.30 1xopA1 GLY 4 H 0.09 0.10 0.03 -0.55 8.43 8.09 1xopA1 GLY 4 HA2 0.09 0.12 0.25 -0.51 4.01 3.96 1xopA1 GLY 4 HA3 0.05 0.11 0.34 -0.51 4.01 3.99 1xopA1 ALA 5 H -0.03 0.17 -0.18 -0.55 8.40 7.81 1xopA1 ALA 5 HA 0.02 0.02 0.53 -0.75 4.34 4.16 1xopA1 ALA 5 HB3 -0.02 0.06 0.03 -0.04 1.41 1.44 1xopA1 ILE 6 H -0.27 0.35 -0.42 -0.55 8.25 7.36 1xopA1 ILE 6 HA -0.20 0.10 0.46 -0.75 4.18 3.79 1xopA1 ILE 6 HB -1.68 0.11 0.12 -0.04 1.89 0.39 1xopA1 ILE 6 HG12 -0.29 -0.13 0.01 -0.04 1.49 1.03 1xopA1 ILE 6 HG13 -0.32 0.12 0.06 -0.04 1.21 1.03 1xopA1 ILE 6 HG23 -0.41 0.01 0.07 -0.04 0.93 0.55 1xopA1 ILE 6 HD13 -0.15 0.00 -0.08 -0.04 0.88 0.62 1xopA1 ALA 7 H -0.15 0.04 -0.56 -0.55 8.40 7.19 1xopA1 ALA 7 HA 0.02 0.16 0.72 -0.75 4.34 4.48 1xopA1 ALA 7 HB3 0.11 0.03 0.07 -0.04 1.41 1.58 1xopA1 GLY 8 H 0.02 0.64 0.33 -0.55 8.43 8.87 1xopA1 GLY 8 HA2 0.06 0.03 0.30 -0.51 4.01 3.88 1xopA1 GLY 8 HA3 0.05 0.06 0.38 -0.51 4.01 3.99 1xopA1 PHE 9 H 0.16 0.67 -0.08 -0.55 8.34 8.54 1xopA1 PHE 9 HA 0.00 0.06 0.44 -0.75 4.62 4.37 1xopA1 PHE 9 HB2 -0.03 -0.03 0.09 -0.04 3.15 3.14 1xopA1 PHE 9 HB3 -0.04 0.08 0.02 -0.04 3.06 3.08 1xopA1 PHE 9 HD2 -0.01 -0.00 -0.09 -0.04 7.28 7.14 1xopA1 PHE 9 HE2 -0.00 0.01 -0.04 -0.04 7.38 7.30 1xopA1 PHE 9 HZ -0.00 0.01 -0.03 -0.04 7.32 7.26 1xopA1 ILE 10 H 0.07 0.34 -0.44 -0.55 8.25 7.68 1xopA1 ILE 10 HA -0.06 0.11 0.49 -0.75 4.18 3.96 1xopA1 ILE 10 HB 0.05 0.08 0.09 -0.04 1.89 2.07 1xopA1 ILE 10 HG12 0.05 -0.07 -0.17 -0.04 1.49 1.25 1xopA1 ILE 10 HG13 0.03 0.04 0.11 -0.04 1.21 1.35 1xopA1 ILE 10 HG23 0.01 -0.01 0.03 -0.04 0.93 0.92 1xopA1 ILE 10 HD13 0.11 -0.01 -0.07 -0.04 0.88 0.87 1xopA1 GLU 11 H 0.06 0.38 -0.18 -0.55 8.60 8.30 1xopA1 GLU 11 HA 0.32 0.05 0.42 -0.75 4.29 4.32 1xopA1 GLU 11 HB2 0.08 0.08 0.16 -0.04 2.09 2.36 1xopA1 GLU 11 HB3 0.13 -0.00 0.03 -0.04 1.99 2.10 1xopA1 GLU 11 HG2 0.12 0.10 -0.02 -0.04 2.34 2.50 1xopA1 GLU 11 HG3 0.12 -0.02 -0.05 -0.04 2.34 2.35 1xopA1 ASN 12 H 0.00 0.63 0.05 -0.55 8.53 8.66 1xopA1 ASN 12 HA -0.06 0.06 0.34 -0.75 4.76 4.34 1xopA1 ASN 12 HB2 -0.05 0.05 0.06 -0.04 2.88 2.90 1xopA1 ASN 12 HB3 -0.05 0.01 0.02 -0.04 2.79 2.73 1xopA1 ASN 12 HD21 0.03 0.54 0.15 -0.04 7.03 7.71 1xopA1 ASN 12 HD22 0.02 -0.08 0.01 -0.04 7.74 7.64 1xopA1 GLY 13 H -0.11 -0.05 -1.22 -0.55 8.43 6.50 1xopA1 GLY 13 HA2 -0.22 0.07 0.57 -0.51 4.01 3.92 1xopA1 GLY 13 HA3 -0.19 0.07 0.27 -0.51 4.01 3.65 1xopA1 TRP 14 H 0.18 0.59 0.07 -0.55 7.97 8.27 1xopA1 TRP 14 HA -0.05 0.08 0.39 -0.75 4.62 4.29 1xopA1 TRP 14 HB2 -0.04 0.02 0.15 -0.04 3.23 3.31 1xopA1 TRP 14 HB3 -0.04 0.03 0.29 -0.04 3.23 3.47 1xopA1 TRP 14 HD1 -0.02 0.05 -0.01 -0.04 7.22 7.19 1xopA1 TRP 14 HE1 -0.01 -0.01 -0.02 -0.04 10.20 10.11 1xopA1 TRP 14 HE3 -0.02 -0.01 0.06 -0.04 7.59 7.58 1xopA1 TRP 14 HZ2 -0.01 -0.01 -0.01 -0.04 7.44 7.37 1xopA1 TRP 14 HZ3 -0.00 -0.02 0.00 -0.04 7.13 7.06 1xopA1 TRP 14 HH2 -0.00 -0.01 -0.01 -0.04 7.19 7.13 1xopA1 GLU 15 H -0.09 0.74 0.07 -0.55 8.60 8.77 1xopA1 GLU 15 HA -0.48 0.00 0.48 -0.75 4.29 3.53 1xopA1 GLU 15 HB2 -0.30 0.14 0.09 -0.04 2.09 1.98 1xopA1 GLU 15 HB3 -0.30 -0.02 0.16 -0.04 1.99 1.78 1xopA1 GLU 15 HG2 -1.70 -0.03 -0.03 -0.04 2.34 0.53 1xopA1 GLU 15 HG3 -0.72 -0.02 0.02 -0.04 2.34 1.58 1xopA1 GLY 16 H -0.10 0.18 -1.51 -0.55 8.43 6.46 1xopA1 GLY 16 HA2 -0.08 0.04 0.74 -0.51 4.01 4.20 1xopA1 GLY 16 HA3 -0.07 0.16 0.27 -0.51 4.01 3.85 1xopA1 MET 17 H -0.07 0.49 -0.03 -0.55 8.47 8.31 1xopA1 MET 17 HA -0.04 0.12 0.49 -0.75 4.52 4.33 1xopA1 MET 17 HB2 -0.00 -0.03 0.12 -0.04 2.15 2.20 1xopA1 MET 17 HB3 -0.02 0.09 -0.04 -0.04 2.03 2.02 1xopA1 MET 17 HG2 -0.01 0.09 -0.12 -0.04 2.63 2.54 1xopA1 MET 17 HG3 0.03 -0.00 0.09 -0.04 2.56 2.63 1xopA1 MET 17 HE3 0.00 -0.01 -0.02 -0.04 2.10 2.04 1xopA1 ILE 18 H -0.11 0.04 0.04 -0.55 8.25 7.67 1xopA1 ILE 18 HA 0.04 0.15 0.83 -0.75 4.18 4.44 1xopA1 ILE 18 HB -0.15 -0.08 0.15 -0.04 1.89 1.77 1xopA1 ILE 18 HG12 -0.05 0.04 0.01 -0.04 1.49 1.44 1xopA1 ILE 18 HG13 -0.53 0.04 -0.07 -0.04 1.21 0.61 1xopA1 ILE 18 HG23 -0.00 -0.01 -0.09 -0.04 0.93 0.79 1xopA1 ILE 18 HD13 -0.57 -0.02 -0.02 -0.04 0.88 0.23 1xopA1 ASP 19 H -0.06 0.04 0.04 -0.55 8.40 7.87 1xopA1 ASP 19 HA -0.01 0.05 0.49 -0.75 4.63 4.41 1xopA1 ASP 19 HB2 -0.03 -0.00 0.09 -0.04 2.71 2.73 1xopA1 ASP 19 HB3 -0.04 0.04 0.04 -0.04 2.70 2.70 1xopA1 GLY 20 H -0.01 0.08 0.06 -0.55 8.43 8.01 1xopA1 GLY 20 HA2 -0.00 -0.00 0.18 -0.51 4.01 3.67 1xopA1 GLY 20 HA3 -0.01 0.11 0.26 -0.51 4.01 3.86