============================================================================= 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 7.296 6.396 1.556 -99.200 -91.000 PHE 9 1.000 2.059 -4.124 3.820 -99.200 -91.000 TRP 14 1.040 -8.474 2.546 0.870 -99.200 -91.000 TRP6 14 1.020 -8.296 4.230 -0.833 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xopA22 VAL 1 HA 0.01 -0.06 0.19 -0.75 4.13 3.52 1xopA22 VAL 1 HB -0.01 0.03 0.04 -0.04 2.12 2.14 1xopA22 VAL 1 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.84 1xopA22 VAL 1 HG23 -0.02 0.00 -0.01 -0.04 0.95 0.88 1xopA22 LEU 2 H 0.01 0.17 0.18 -0.55 8.37 8.19 1xopA22 LEU 2 HA 0.06 0.25 0.72 -0.75 4.35 4.63 1xopA22 LEU 2 HB2 0.04 -0.04 0.06 -0.04 1.64 1.65 1xopA22 LEU 2 HB3 0.07 -0.11 0.12 -0.04 1.64 1.68 1xopA22 LEU 2 HG 0.03 0.00 0.01 -0.04 1.64 1.64 1xopA22 LEU 2 HD13 0.04 0.07 0.08 -0.04 0.93 1.07 1xopA22 LEU 2 HD23 0.02 0.05 -0.22 -0.04 0.89 0.69 1xopA22 PHE 3 H 0.19 0.29 0.16 -0.55 8.34 8.43 1xopA22 PHE 3 HA 0.02 0.10 0.35 -0.75 4.62 4.33 1xopA22 PHE 3 HB2 0.01 0.09 0.15 -0.04 3.15 3.36 1xopA22 PHE 3 HB3 0.01 0.04 0.13 -0.04 3.06 3.20 1xopA22 PHE 3 HD2 0.02 0.03 -0.03 -0.04 7.28 7.25 1xopA22 PHE 3 HE2 0.02 0.05 -0.00 -0.04 7.38 7.40 1xopA22 PHE 3 HZ 0.02 0.06 -0.01 -0.04 7.32 7.34 1xopA22 GLY 4 H 0.10 0.11 -0.32 -0.55 8.43 7.77 1xopA22 GLY 4 HA2 0.01 0.08 0.39 -0.51 4.01 3.98 1xopA22 GLY 4 HA3 0.03 0.11 0.26 -0.51 4.01 3.91 1xopA22 ALA 5 H -0.04 0.46 -0.31 -0.55 8.40 7.97 1xopA22 ALA 5 HA -0.01 0.12 0.63 -0.75 4.34 4.32 1xopA22 ALA 5 HB3 -0.02 0.04 0.09 -0.04 1.41 1.48 1xopA22 ILE 6 H -0.21 0.20 -0.10 -0.55 8.25 7.59 1xopA22 ILE 6 HA -0.12 0.12 0.50 -0.75 4.18 3.93 1xopA22 ILE 6 HB -0.93 0.07 0.23 -0.04 1.89 1.22 1xopA22 ILE 6 HG12 -0.11 0.00 -0.01 -0.04 1.49 1.33 1xopA22 ILE 6 HG13 -0.02 0.02 -0.01 -0.04 1.21 1.16 1xopA22 ILE 6 HG23 -0.16 0.01 -0.04 -0.04 0.93 0.71 1xopA22 ILE 6 HD13 -0.07 0.02 -0.06 -0.04 0.88 0.72 1xopA22 ALA 7 H -0.55 0.57 0.03 -0.55 8.40 7.90 1xopA22 ALA 7 HA -0.15 0.04 0.44 -0.75 4.34 3.91 1xopA22 ALA 7 HB3 -0.14 0.01 0.09 -0.04 1.41 1.33 1xopA22 GLY 8 H -0.06 0.50 -0.29 -0.55 8.43 8.04 1xopA22 GLY 8 HA2 0.02 -0.04 0.31 -0.51 4.01 3.79 1xopA22 GLY 8 HA3 0.02 0.12 0.35 -0.51 4.01 3.99 1xopA22 PHE 9 H 0.11 0.43 -0.50 -0.55 8.34 7.83 1xopA22 PHE 9 HA -0.01 0.04 0.53 -0.75 4.62 4.43 1xopA22 PHE 9 HB2 -0.04 0.02 0.12 -0.04 3.15 3.21 1xopA22 PHE 9 HB3 -0.05 0.15 0.18 -0.04 3.06 3.30 1xopA22 PHE 9 HD2 -0.01 0.00 -0.07 -0.04 7.28 7.16 1xopA22 PHE 9 HE2 -0.00 -0.00 -0.03 -0.04 7.38 7.30 1xopA22 PHE 9 HZ 0.00 0.00 -0.02 -0.04 7.32 7.26 1xopA22 ILE 10 H 0.08 0.46 0.03 -0.55 8.25 8.28 1xopA22 ILE 10 HA -0.03 0.07 0.56 -0.75 4.18 4.02 1xopA22 ILE 10 HB 0.03 0.07 0.14 -0.04 1.89 2.09 1xopA22 ILE 10 HG12 0.11 -0.02 0.03 -0.04 1.49 1.58 1xopA22 ILE 10 HG13 0.05 0.25 0.13 -0.04 1.21 1.60 1xopA22 ILE 10 HG23 0.02 -0.02 0.02 -0.04 0.93 0.91 1xopA22 ILE 10 HD13 0.04 -0.02 -0.01 -0.04 0.88 0.84 1xopA22 GLU 11 H 0.03 0.49 -0.26 -0.55 8.60 8.31 1xopA22 GLU 11 HA 0.21 0.04 0.29 -0.75 4.29 4.07 1xopA22 GLU 11 HB2 0.04 0.03 0.10 -0.04 2.09 2.22 1xopA22 GLU 11 HB3 0.08 -0.01 0.00 -0.04 1.99 2.02 1xopA22 GLU 11 HG2 0.14 -0.02 -0.03 -0.04 2.34 2.39 1xopA22 GLU 11 HG3 0.07 0.04 -0.05 -0.04 2.34 2.36 1xopA22 ASN 12 H -0.02 0.74 0.10 -0.55 8.53 8.81 1xopA22 ASN 12 HA -0.07 0.02 0.46 -0.75 4.76 4.43 1xopA22 ASN 12 HB2 -0.06 -0.01 0.05 -0.04 2.88 2.83 1xopA22 ASN 12 HB3 -0.03 -0.01 0.12 -0.04 2.79 2.82 1xopA22 ASN 12 HD21 -0.04 0.54 0.20 -0.04 7.03 7.70 1xopA22 ASN 12 HD22 -0.06 -0.08 -0.04 -0.04 7.74 7.52 1xopA22 GLY 13 H -0.11 0.05 -0.96 -0.55 8.43 6.87 1xopA22 GLY 13 HA2 -0.22 0.03 0.46 -0.51 4.01 3.76 1xopA22 GLY 13 HA3 -0.21 0.11 0.27 -0.51 4.01 3.67 1xopA22 TRP 14 H 0.17 0.58 -0.05 -0.55 7.97 8.12 1xopA22 TRP 14 HA -0.05 0.06 0.54 -0.75 4.62 4.41 1xopA22 TRP 14 HB2 -0.04 0.02 0.16 -0.04 3.23 3.33 1xopA22 TRP 14 HB3 -0.04 0.09 0.28 -0.04 3.23 3.52 1xopA22 TRP 14 HD1 -0.03 0.01 0.03 -0.04 7.22 7.19 1xopA22 TRP 14 HE1 -0.01 0.00 -0.02 -0.04 10.20 10.12 1xopA22 TRP 14 HE3 -0.02 0.02 0.05 -0.04 7.59 7.60 1xopA22 TRP 14 HZ2 -0.01 -0.00 -0.02 -0.04 7.44 7.37 1xopA22 TRP 14 HZ3 -0.01 -0.02 0.00 -0.04 7.13 7.07 1xopA22 TRP 14 HH2 -0.01 -0.01 -0.01 -0.04 7.19 7.13 1xopA22 GLU 15 H -0.06 0.80 0.12 -0.55 8.60 8.92 1xopA22 GLU 15 HA -0.61 -0.02 0.21 -0.75 4.29 3.12 1xopA22 GLU 15 HB2 -0.20 0.06 0.08 -0.04 2.09 1.99 1xopA22 GLU 15 HB3 -0.34 -0.04 0.18 -0.04 1.99 1.75 1xopA22 GLU 15 HG2 -1.37 -0.04 0.01 -0.04 2.34 0.90 1xopA22 GLU 15 HG3 -0.46 0.06 0.11 -0.04 2.34 2.01 1xopA22 GLY 16 H -0.13 0.22 -1.17 -0.55 8.43 6.81 1xopA22 GLY 16 HA2 -0.10 0.04 0.70 -0.51 4.01 4.15 1xopA22 GLY 16 HA3 -0.09 0.16 0.31 -0.51 4.01 3.89 1xopA22 MET 17 H -0.09 0.45 0.21 -0.55 8.47 8.49 1xopA22 MET 17 HA -0.03 0.12 0.78 -0.75 4.52 4.64 1xopA22 MET 17 HB2 0.03 0.13 0.14 -0.04 2.15 2.40 1xopA22 MET 17 HB3 0.01 -0.07 0.16 -0.04 2.03 2.09 1xopA22 MET 17 HG2 -0.03 0.01 -0.05 -0.04 2.63 2.52 1xopA22 MET 17 HG3 -0.05 0.06 -0.32 -0.04 2.56 2.22 1xopA22 MET 17 HE3 -0.07 -0.01 0.00 -0.04 2.10 1.98 1xopA22 ILE 18 H -0.12 0.11 0.17 -0.55 8.25 7.86 1xopA22 ILE 18 HA 0.05 0.10 0.37 -0.75 4.18 3.94 1xopA22 ILE 18 HB -0.14 -0.10 0.03 -0.04 1.89 1.64 1xopA22 ILE 18 HG12 -0.31 0.05 -0.02 -0.04 1.49 1.16 1xopA22 ILE 18 HG13 -0.40 0.01 0.07 -0.04 1.21 0.85 1xopA22 ILE 18 HG23 0.03 0.00 -0.10 -0.04 0.93 0.82 1xopA22 ILE 18 HD13 -0.83 -0.01 -0.06 -0.04 0.88 -0.06 1xopA22 ASP 19 H -0.06 0.03 -0.20 -0.55 8.40 7.62 1xopA22 ASP 19 HA -0.04 -0.06 0.23 -0.75 4.63 4.01 1xopA22 ASP 19 HB2 -0.02 0.03 -0.07 -0.04 2.71 2.61 1xopA22 ASP 19 HB3 -0.01 0.09 0.09 -0.04 2.70 2.83 1xopA22 GLY 20 H -0.03 0.04 -0.16 -0.55 8.43 7.73 1xopA22 GLY 20 HA2 -0.00 0.18 0.27 -0.51 4.01 3.95 1xopA22 GLY 20 HA3 -0.01 0.00 0.13 -0.51 4.01 3.62