============================================================================= 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 7.902 6.204 1.335 -99.200 -91.000 PHE 9 1.000 2.270 -4.809 2.936 -99.200 -91.000 TRP 14 1.040 -8.028 2.573 2.443 -99.200 -91.000 TRP6 14 1.020 -8.001 4.601 1.160 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xopA9 VAL 1 HA 0.01 -0.06 0.21 -0.75 4.13 3.54 1xopA9 VAL 1 HB 0.03 -0.02 0.02 -0.04 2.12 2.12 1xopA9 VAL 1 HG13 0.01 0.00 0.04 -0.04 0.97 0.98 1xopA9 VAL 1 HG23 0.03 -0.01 -0.06 -0.04 0.95 0.88 1xopA9 LEU 2 H 0.03 0.28 0.20 -0.55 8.37 8.33 1xopA9 LEU 2 HA 0.07 0.19 0.66 -0.75 4.35 4.52 1xopA9 LEU 2 HB2 0.02 -0.01 0.03 -0.04 1.64 1.65 1xopA9 LEU 2 HB3 0.05 -0.21 0.12 -0.04 1.64 1.56 1xopA9 LEU 2 HG 0.03 0.12 -0.35 -0.04 1.64 1.39 1xopA9 LEU 2 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.90 1xopA9 LEU 2 HD23 0.04 0.04 0.13 -0.04 0.89 1.05 1xopA9 PHE 3 H 0.18 0.22 0.17 -0.55 8.34 8.36 1xopA9 PHE 3 HA 0.01 0.22 0.77 -0.75 4.62 4.86 1xopA9 PHE 3 HB2 0.01 0.08 0.01 -0.04 3.15 3.20 1xopA9 PHE 3 HB3 0.01 0.04 0.04 -0.04 3.06 3.11 1xopA9 PHE 3 HD2 0.02 0.00 -0.08 -0.04 7.28 7.18 1xopA9 PHE 3 HE2 0.02 0.04 -0.07 -0.04 7.38 7.32 1xopA9 PHE 3 HZ 0.01 0.07 -0.03 -0.04 7.32 7.33 1xopA9 GLY 4 H 0.09 0.13 0.02 -0.55 8.43 8.13 1xopA9 GLY 4 HA2 0.10 0.11 0.23 -0.51 4.01 3.93 1xopA9 GLY 4 HA3 0.05 0.13 0.33 -0.51 4.01 4.01 1xopA9 ALA 5 H -0.05 0.14 -0.34 -0.55 8.40 7.61 1xopA9 ALA 5 HA 0.01 0.09 0.67 -0.75 4.34 4.35 1xopA9 ALA 5 HB3 -0.04 0.06 0.03 -0.04 1.41 1.41 1xopA9 ILE 6 H -0.30 0.26 -0.19 -0.55 8.25 7.46 1xopA9 ILE 6 HA -0.22 0.11 0.42 -0.75 4.18 3.74 1xopA9 ILE 6 HB -1.76 0.07 0.15 -0.04 1.89 0.31 1xopA9 ILE 6 HG12 -0.30 -0.10 0.11 -0.04 1.49 1.17 1xopA9 ILE 6 HG13 -0.30 0.06 0.08 -0.04 1.21 1.01 1xopA9 ILE 6 HG23 -0.41 0.01 0.09 -0.04 0.93 0.58 1xopA9 ILE 6 HD13 -0.16 0.01 -0.06 -0.04 0.88 0.63 1xopA9 ALA 7 H -0.17 -0.00 -0.64 -0.55 8.40 7.04 1xopA9 ALA 7 HA 0.04 0.18 0.71 -0.75 4.34 4.52 1xopA9 ALA 7 HB3 0.17 0.02 0.04 -0.04 1.41 1.60 1xopA9 GLY 8 H 0.02 0.57 0.12 -0.55 8.43 8.60 1xopA9 GLY 8 HA2 0.06 0.01 0.28 -0.51 4.01 3.84 1xopA9 GLY 8 HA3 0.06 0.12 0.46 -0.51 4.01 4.14 1xopA9 PHE 9 H 0.16 0.63 -0.09 -0.55 8.34 8.49 1xopA9 PHE 9 HA 0.00 0.06 0.52 -0.75 4.62 4.45 1xopA9 PHE 9 HB2 -0.03 -0.03 0.10 -0.04 3.15 3.15 1xopA9 PHE 9 HB3 -0.04 0.07 0.01 -0.04 3.06 3.06 1xopA9 PHE 9 HD2 -0.01 -0.00 -0.08 -0.04 7.28 7.14 1xopA9 PHE 9 HE2 -0.00 0.01 -0.02 -0.04 7.38 7.32 1xopA9 PHE 9 HZ 0.00 0.01 -0.01 -0.04 7.32 7.28 1xopA9 ILE 10 H 0.08 0.41 -0.40 -0.55 8.25 7.79 1xopA9 ILE 10 HA -0.00 0.14 0.57 -0.75 4.18 4.13 1xopA9 ILE 10 HB 0.07 0.06 0.06 -0.04 1.89 2.03 1xopA9 ILE 10 HG12 0.05 -0.10 -0.23 -0.04 1.49 1.17 1xopA9 ILE 10 HG13 0.05 0.04 0.09 -0.04 1.21 1.35 1xopA9 ILE 10 HG23 0.02 -0.01 -0.00 -0.04 0.93 0.90 1xopA9 ILE 10 HD13 0.10 -0.01 -0.10 -0.04 0.88 0.83 1xopA9 GLU 11 H 0.06 0.40 -0.11 -0.55 8.60 8.41 1xopA9 GLU 11 HA 0.22 0.08 0.42 -0.75 4.29 4.26 1xopA9 GLU 11 HB2 0.06 0.06 0.18 -0.04 2.09 2.36 1xopA9 GLU 11 HB3 0.07 0.00 0.05 -0.04 1.99 2.07 1xopA9 GLU 11 HG2 0.15 0.00 -0.00 -0.04 2.34 2.45 1xopA9 GLU 11 HG3 0.11 0.08 -0.04 -0.04 2.34 2.45 1xopA9 ASN 12 H -0.00 0.60 0.09 -0.55 8.53 8.68 1xopA9 ASN 12 HA -0.05 0.03 0.40 -0.75 4.76 4.38 1xopA9 ASN 12 HB2 -0.08 0.07 0.09 -0.04 2.88 2.93 1xopA9 ASN 12 HB3 -0.07 0.00 0.03 -0.04 2.79 2.71 1xopA9 ASN 12 HD21 0.02 0.55 0.20 -0.04 7.03 7.76 1xopA9 ASN 12 HD22 0.01 -0.07 0.04 -0.04 7.74 7.68 1xopA9 GLY 13 H -0.11 -0.06 -1.17 -0.55 8.43 6.55 1xopA9 GLY 13 HA2 -0.24 0.04 0.47 -0.51 4.01 3.77 1xopA9 GLY 13 HA3 -0.22 0.11 0.31 -0.51 4.01 3.69 1xopA9 TRP 14 H 0.13 0.22 -0.52 -0.55 7.97 7.25 1xopA9 TRP 14 HA -0.05 0.16 0.85 -0.75 4.62 4.82 1xopA9 TRP 14 HB2 -0.04 0.05 0.04 -0.04 3.23 3.24 1xopA9 TRP 14 HB3 -0.03 0.01 0.25 -0.04 3.23 3.41 1xopA9 TRP 14 HD1 -0.02 0.04 0.07 -0.04 7.22 7.26 1xopA9 TRP 14 HE1 -0.01 -0.00 -0.02 -0.04 10.20 10.13 1xopA9 TRP 14 HE3 -0.01 0.00 0.02 -0.04 7.59 7.57 1xopA9 TRP 14 HZ2 -0.01 -0.00 -0.01 -0.04 7.44 7.38 1xopA9 TRP 14 HZ3 -0.00 -0.03 -0.00 -0.04 7.13 7.06 1xopA9 TRP 14 HH2 -0.00 -0.02 -0.01 -0.04 7.19 7.12 1xopA9 GLU 15 H -0.04 0.69 0.23 -0.55 8.60 8.93 1xopA9 GLU 15 HA -0.46 0.03 0.33 -0.75 4.29 3.43 1xopA9 GLU 15 HB2 -0.16 0.10 0.11 -0.04 2.09 2.09 1xopA9 GLU 15 HB3 -0.24 -0.05 0.21 -0.04 1.99 1.87 1xopA9 GLU 15 HG2 -0.75 0.01 0.06 -0.04 2.34 1.61 1xopA9 GLU 15 HG3 -0.32 -0.02 0.05 -0.04 2.34 2.01 1xopA9 GLY 16 H -0.08 0.39 -1.18 -0.55 8.43 7.02 1xopA9 GLY 16 HA2 -0.07 0.03 0.38 -0.51 4.01 3.85 1xopA9 GLY 16 HA3 -0.05 0.11 0.23 -0.51 4.01 3.79 1xopA9 MET 17 H -0.10 0.51 -0.41 -0.55 8.47 7.92 1xopA9 MET 17 HA -0.08 -0.04 0.32 -0.75 4.52 3.95 1xopA9 MET 17 HB2 -0.04 0.18 0.11 -0.04 2.15 2.36 1xopA9 MET 17 HB3 -0.04 -0.06 0.12 -0.04 2.03 2.01 1xopA9 MET 17 HG2 -0.05 -0.02 0.06 -0.04 2.63 2.58 1xopA9 MET 17 HG3 -0.05 0.01 -0.09 -0.04 2.56 2.39 1xopA9 MET 17 HE3 -0.02 0.01 -0.03 -0.04 2.10 2.01 1xopA9 ILE 18 H -0.12 0.06 -0.05 -0.55 8.25 7.59 1xopA9 ILE 18 HA -0.02 0.12 0.25 -0.75 4.18 3.77 1xopA9 ILE 18 HB -0.11 -0.03 0.08 -0.04 1.89 1.79 1xopA9 ILE 18 HG12 -0.09 0.14 0.02 -0.04 1.49 1.52 1xopA9 ILE 18 HG13 -0.27 -0.14 0.03 -0.04 1.21 0.80 1xopA9 ILE 18 HG23 0.04 0.02 -0.04 -0.04 0.93 0.91 1xopA9 ILE 18 HD13 -0.66 -0.03 -0.07 -0.04 0.88 0.08 1xopA9 ASP 19 H -0.05 -0.08 -0.45 -0.55 8.40 7.28 1xopA9 ASP 19 HA -0.02 -0.02 0.19 -0.75 4.63 4.02 1xopA9 ASP 19 HB2 -0.01 0.12 -0.04 -0.04 2.71 2.73 1xopA9 ASP 19 HB3 -0.00 0.16 0.27 -0.04 2.70 3.09 1xopA9 GLY 20 H -0.01 0.08 0.03 -0.55 8.43 7.99 1xopA9 GLY 20 HA2 0.00 0.20 0.34 -0.51 4.01 4.04 1xopA9 GLY 20 HA3 -0.00 0.03 0.15 -0.51 4.01 3.68