============================================================================= 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 7.822 5.516 2.286 -99.200 -91.000 PHE 9 1.000 2.027 -4.351 3.519 -99.200 -91.000 TRP 14 1.040 -8.272 2.424 0.217 -99.200 -91.000 TRP6 14 1.020 -7.476 3.597 -1.720 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xopA20 VAL 1 HA 0.00 -0.01 0.19 -0.75 4.13 3.56 1xopA20 VAL 1 HB 0.01 -0.03 0.12 -0.04 2.12 2.17 1xopA20 VAL 1 HG13 -0.01 0.01 0.03 -0.04 0.97 0.97 1xopA20 VAL 1 HG23 -0.01 -0.01 0.08 -0.04 0.95 0.97 1xopA20 LEU 2 H 0.02 0.07 0.11 -0.55 8.37 8.03 1xopA20 LEU 2 HA 0.07 0.15 0.79 -0.75 4.35 4.61 1xopA20 LEU 2 HB2 0.03 -0.01 0.09 -0.04 1.64 1.72 1xopA20 LEU 2 HB3 0.07 -0.10 0.12 -0.04 1.64 1.68 1xopA20 LEU 2 HG 0.03 0.03 0.06 -0.04 1.64 1.72 1xopA20 LEU 2 HD13 0.04 0.02 0.06 -0.04 0.93 1.01 1xopA20 LEU 2 HD23 0.02 0.02 0.04 -0.04 0.89 0.92 1xopA20 PHE 3 H 0.20 0.21 0.16 -0.55 8.34 8.35 1xopA20 PHE 3 HA 0.02 0.18 0.29 -0.75 4.62 4.36 1xopA20 PHE 3 HB2 0.01 0.09 0.15 -0.04 3.15 3.36 1xopA20 PHE 3 HB3 0.02 0.02 0.10 -0.04 3.06 3.15 1xopA20 PHE 3 HD2 0.02 0.04 -0.03 -0.04 7.28 7.27 1xopA20 PHE 3 HE2 0.02 0.04 -0.00 -0.04 7.38 7.40 1xopA20 PHE 3 HZ 0.03 0.05 -0.02 -0.04 7.32 7.33 1xopA20 GLY 4 H 0.10 0.10 -0.34 -0.55 8.43 7.74 1xopA20 GLY 4 HA2 0.07 0.06 0.33 -0.51 4.01 3.96 1xopA20 GLY 4 HA3 0.05 0.10 0.25 -0.51 4.01 3.90 1xopA20 ALA 5 H -0.04 0.39 -0.44 -0.55 8.40 7.77 1xopA20 ALA 5 HA -0.01 0.08 0.59 -0.75 4.34 4.25 1xopA20 ALA 5 HB3 -0.04 0.07 0.04 -0.04 1.41 1.44 1xopA20 ILE 6 H -0.28 0.24 -0.16 -0.55 8.25 7.51 1xopA20 ILE 6 HA -0.17 0.11 0.47 -0.75 4.18 3.84 1xopA20 ILE 6 HB -1.52 0.05 0.20 -0.04 1.89 0.58 1xopA20 ILE 6 HG12 -0.27 0.05 0.01 -0.04 1.49 1.24 1xopA20 ILE 6 HG13 -0.26 0.00 0.00 -0.04 1.21 0.91 1xopA20 ILE 6 HG23 -0.31 0.00 -0.04 -0.04 0.93 0.55 1xopA20 ILE 6 HD13 -0.13 0.02 -0.06 -0.04 0.88 0.66 1xopA20 ALA 7 H -0.47 0.57 0.02 -0.55 8.40 7.98 1xopA20 ALA 7 HA -0.01 0.05 0.44 -0.75 4.34 4.07 1xopA20 ALA 7 HB3 0.09 0.00 0.06 -0.04 1.41 1.52 1xopA20 GLY 8 H -0.01 0.50 -0.30 -0.55 8.43 8.08 1xopA20 GLY 8 HA2 0.05 -0.05 0.29 -0.51 4.01 3.79 1xopA20 GLY 8 HA3 0.04 0.15 0.35 -0.51 4.01 4.04 1xopA20 PHE 9 H 0.13 0.44 -0.49 -0.55 8.34 7.87 1xopA20 PHE 9 HA -0.01 0.04 0.46 -0.75 4.62 4.35 1xopA20 PHE 9 HB2 -0.04 0.02 0.10 -0.04 3.15 3.19 1xopA20 PHE 9 HB3 -0.06 0.19 0.14 -0.04 3.06 3.30 1xopA20 PHE 9 HD2 -0.02 0.01 -0.06 -0.04 7.28 7.17 1xopA20 PHE 9 HE2 -0.01 -0.01 -0.02 -0.04 7.38 7.30 1xopA20 PHE 9 HZ -0.00 -0.01 -0.01 -0.04 7.32 7.26 1xopA20 ILE 10 H 0.07 0.48 -0.12 -0.55 8.25 8.13 1xopA20 ILE 10 HA -0.08 0.09 0.67 -0.75 4.18 4.10 1xopA20 ILE 10 HB 0.07 0.06 0.14 -0.04 1.89 2.11 1xopA20 ILE 10 HG12 0.11 -0.02 0.02 -0.04 1.49 1.56 1xopA20 ILE 10 HG13 0.07 0.23 0.18 -0.04 1.21 1.64 1xopA20 ILE 10 HG23 0.05 -0.02 0.04 -0.04 0.93 0.95 1xopA20 ILE 10 HD13 0.09 -0.03 -0.01 -0.04 0.88 0.90 1xopA20 GLU 11 H 0.06 0.48 -0.13 -0.55 8.60 8.47 1xopA20 GLU 11 HA 0.38 0.04 0.37 -0.75 4.29 4.33 1xopA20 GLU 11 HB2 0.09 0.06 0.16 -0.04 2.09 2.36 1xopA20 GLU 11 HB3 0.19 0.00 0.03 -0.04 1.99 2.17 1xopA20 GLU 11 HG2 0.22 -0.01 -0.01 -0.04 2.34 2.49 1xopA20 GLU 11 HG3 0.12 0.08 -0.04 -0.04 2.34 2.46 1xopA20 ASN 12 H -0.00 0.78 0.11 -0.55 8.53 8.87 1xopA20 ASN 12 HA -0.14 0.01 0.38 -0.75 4.76 4.26 1xopA20 ASN 12 HB2 -0.03 -0.01 0.11 -0.04 2.88 2.90 1xopA20 ASN 12 HB3 -0.06 0.06 -0.02 -0.04 2.79 2.73 1xopA20 ASN 12 HD21 -0.11 0.00 0.04 -0.04 7.03 6.91 1xopA20 ASN 12 HD22 -0.08 0.02 -0.02 -0.04 7.74 7.61 1xopA20 GLY 13 H -0.10 -0.06 -1.35 -0.55 8.43 6.38 1xopA20 GLY 13 HA2 -0.26 0.06 0.61 -0.51 4.01 3.92 1xopA20 GLY 13 HA3 -0.23 0.11 0.32 -0.51 4.01 3.70 1xopA20 TRP 14 H 0.17 0.63 0.07 -0.55 7.97 8.29 1xopA20 TRP 14 HA -0.05 0.02 0.54 -0.75 4.62 4.37 1xopA20 TRP 14 HB2 -0.04 -0.01 0.18 -0.04 3.23 3.32 1xopA20 TRP 14 HB3 -0.04 0.17 0.33 -0.04 3.23 3.64 1xopA20 TRP 14 HD1 -0.02 -0.03 0.04 -0.04 7.22 7.16 1xopA20 TRP 14 HE1 -0.01 -0.01 -0.04 -0.04 10.20 10.09 1xopA20 TRP 14 HE3 -0.02 0.03 0.13 -0.04 7.59 7.69 1xopA20 TRP 14 HZ2 -0.01 0.01 -0.01 -0.04 7.44 7.40 1xopA20 TRP 14 HZ3 -0.01 -0.02 0.00 -0.04 7.13 7.06 1xopA20 TRP 14 HH2 -0.01 0.01 -0.00 -0.04 7.19 7.15 1xopA20 GLU 15 H -0.35 0.80 0.07 -0.55 8.60 8.58 1xopA20 GLU 15 HA -0.63 -0.16 0.43 -0.75 4.29 3.18 1xopA20 GLU 15 HB2 -0.45 0.06 0.04 -0.04 2.09 1.70 1xopA20 GLU 15 HB3 -0.53 -0.00 0.08 -0.04 1.99 1.50 1xopA20 GLU 15 HG2 -2.40 -0.11 -0.03 -0.04 2.34 -0.24 1xopA20 GLU 15 HG3 -1.50 0.15 0.05 -0.04 2.34 1.00 1xopA20 GLY 16 H -0.16 0.23 -1.44 -0.55 8.43 6.51 1xopA20 GLY 16 HA2 -0.11 0.06 0.64 -0.51 4.01 4.09 1xopA20 GLY 16 HA3 -0.10 0.11 0.30 -0.51 4.01 3.81 1xopA20 MET 17 H -0.11 0.15 0.06 -0.55 8.47 8.02 1xopA20 MET 17 HA -0.06 0.16 0.59 -0.75 4.52 4.45 1xopA20 MET 17 HB2 -0.03 0.10 -0.09 -0.04 2.15 2.08 1xopA20 MET 17 HB3 -0.02 -0.00 0.02 -0.04 2.03 1.99 1xopA20 MET 17 HG2 -0.01 -0.01 -0.27 -0.04 2.63 2.30 1xopA20 MET 17 HG3 -0.02 0.00 0.05 -0.04 2.56 2.55 1xopA20 MET 17 HE3 0.00 -0.01 -0.01 -0.04 2.10 2.04 1xopA20 ILE 18 H -0.08 0.34 0.28 -0.55 8.25 8.24 1xopA20 ILE 18 HA 0.02 0.11 0.15 -0.75 4.18 3.71 1xopA20 ILE 18 HB 0.13 -0.08 0.14 -0.04 1.89 2.04 1xopA20 ILE 18 HG12 0.12 0.22 0.28 -0.04 1.49 2.07 1xopA20 ILE 18 HG13 0.29 -0.03 0.10 -0.04 1.21 1.53 1xopA20 ILE 18 HG23 0.23 0.00 -0.06 -0.04 0.93 1.06 1xopA20 ILE 18 HD13 0.06 -0.01 -0.01 -0.04 0.88 0.87 1xopA20 ASP 19 H -0.33 0.13 0.01 -0.55 8.40 7.66 1xopA20 ASP 19 HA -0.00 0.15 0.22 -0.75 4.63 4.24 1xopA20 ASP 19 HB2 -0.70 -0.04 0.06 -0.04 2.71 1.99 1xopA20 ASP 19 HB3 -0.19 0.04 0.10 -0.04 2.70 2.62 1xopA20 GLY 20 H -0.13 0.11 -0.89 -0.55 8.43 6.97 1xopA20 GLY 20 HA2 -0.08 0.06 0.36 -0.51 4.01 3.84 1xopA20 GLY 20 HA3 -0.08 0.08 0.02 -0.51 4.01 3.53