============================================================================= 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 6.795 7.009 -1.852 -99.200 -91.000 PHE 9 1.000 1.817 -3.850 2.997 -99.200 -91.000 TRP 14 1.040 -8.125 1.894 2.013 -99.200 -91.000 TRP6 14 1.020 -8.280 4.036 0.948 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xopA25 VAL 1 HA -0.02 -0.02 0.17 -0.75 4.13 3.51 1xopA25 VAL 1 HB 0.01 -0.04 0.10 -0.04 2.12 2.15 1xopA25 VAL 1 HG13 0.01 -0.01 0.06 -0.04 0.97 0.99 1xopA25 VAL 1 HG23 -0.01 0.02 0.03 -0.04 0.95 0.95 1xopA25 LEU 2 H 0.03 0.10 0.09 -0.55 8.37 8.04 1xopA25 LEU 2 HA 0.08 0.07 0.37 -0.75 4.35 4.12 1xopA25 LEU 2 HB2 0.05 0.20 0.22 -0.04 1.64 2.07 1xopA25 LEU 2 HB3 0.08 -0.13 0.24 -0.04 1.64 1.79 1xopA25 LEU 2 HG 0.03 0.06 -0.15 -0.04 1.64 1.54 1xopA25 LEU 2 HD13 0.03 0.02 0.01 -0.04 0.93 0.95 1xopA25 LEU 2 HD23 0.04 0.01 0.07 -0.04 0.89 0.96 1xopA25 PHE 3 H 0.21 0.24 0.17 -0.55 8.34 8.41 1xopA25 PHE 3 HA 0.03 0.06 0.47 -0.75 4.62 4.42 1xopA25 PHE 3 HB2 0.02 0.05 0.15 -0.04 3.15 3.33 1xopA25 PHE 3 HB3 0.02 0.07 0.09 -0.04 3.06 3.20 1xopA25 PHE 3 HD2 0.02 0.01 -0.02 -0.04 7.28 7.25 1xopA25 PHE 3 HE2 0.02 0.05 -0.03 -0.04 7.38 7.38 1xopA25 PHE 3 HZ 0.02 0.06 -0.03 -0.04 7.32 7.33 1xopA25 GLY 4 H 0.11 0.10 -0.28 -0.55 8.43 7.81 1xopA25 GLY 4 HA2 0.04 0.00 0.47 -0.51 4.01 4.02 1xopA25 GLY 4 HA3 0.05 0.14 0.27 -0.51 4.01 3.96 1xopA25 ALA 5 H 0.00 0.45 -0.52 -0.55 8.40 7.78 1xopA25 ALA 5 HA 0.04 0.10 0.80 -0.75 4.34 4.52 1xopA25 ALA 5 HB3 -0.04 0.05 0.02 -0.04 1.41 1.39 1xopA25 ILE 6 H -0.08 0.41 0.07 -0.55 8.25 8.10 1xopA25 ILE 6 HA -0.09 0.11 0.13 -0.75 4.18 3.57 1xopA25 ILE 6 HB -0.17 -0.08 0.08 -0.04 1.89 1.69 1xopA25 ILE 6 HG12 0.02 0.14 -0.09 -0.04 1.49 1.52 1xopA25 ILE 6 HG13 0.09 -0.02 -0.06 -0.04 1.21 1.18 1xopA25 ILE 6 HG23 0.02 0.01 0.01 -0.04 0.93 0.93 1xopA25 ILE 6 HD13 -0.00 0.01 -0.05 -0.04 0.88 0.79 1xopA25 ALA 7 H -0.42 0.22 -0.48 -0.55 8.40 7.17 1xopA25 ALA 7 HA -0.21 0.16 0.69 -0.75 4.34 4.24 1xopA25 ALA 7 HB3 -0.65 0.01 0.02 -0.04 1.41 0.75 1xopA25 GLY 8 H -0.21 0.53 0.10 -0.55 8.43 8.30 1xopA25 GLY 8 HA2 -0.00 -0.01 0.18 -0.51 4.01 3.66 1xopA25 GLY 8 HA3 0.01 0.11 0.40 -0.51 4.01 4.02 1xopA25 PHE 9 H 0.12 0.25 -0.31 -0.55 8.34 7.85 1xopA25 PHE 9 HA -0.00 0.04 0.56 -0.75 4.62 4.47 1xopA25 PHE 9 HB2 -0.02 0.04 0.19 -0.04 3.15 3.31 1xopA25 PHE 9 HB3 -0.03 0.18 0.08 -0.04 3.06 3.24 1xopA25 PHE 9 HD2 -0.01 0.02 -0.07 -0.04 7.28 7.18 1xopA25 PHE 9 HE2 0.00 0.00 -0.03 -0.04 7.38 7.32 1xopA25 PHE 9 HZ 0.01 0.01 -0.01 -0.04 7.32 7.28 1xopA25 ILE 10 H 0.05 0.46 -0.21 -0.55 8.25 8.00 1xopA25 ILE 10 HA -0.04 0.07 0.40 -0.75 4.18 3.85 1xopA25 ILE 10 HB 0.01 0.08 0.07 -0.04 1.89 2.01 1xopA25 ILE 10 HG12 0.11 -0.04 -0.04 -0.04 1.49 1.48 1xopA25 ILE 10 HG13 0.04 0.03 -0.07 -0.04 1.21 1.17 1xopA25 ILE 10 HG23 -0.01 -0.01 0.05 -0.04 0.93 0.92 1xopA25 ILE 10 HD13 -0.01 0.00 0.04 -0.04 0.88 0.87 1xopA25 GLU 11 H 0.00 0.22 -0.55 -0.55 8.60 7.72 1xopA25 GLU 11 HA 0.20 0.11 0.55 -0.75 4.29 4.39 1xopA25 GLU 11 HB2 0.02 0.07 0.16 -0.04 2.09 2.30 1xopA25 GLU 11 HB3 0.04 0.00 0.02 -0.04 1.99 2.01 1xopA25 GLU 11 HG2 0.11 0.01 -0.06 -0.04 2.34 2.36 1xopA25 GLU 11 HG3 0.05 0.08 -0.15 -0.04 2.34 2.28 1xopA25 ASN 12 H -0.03 0.66 0.20 -0.55 8.53 8.81 1xopA25 ASN 12 HA -0.08 0.04 0.29 -0.75 4.76 4.26 1xopA25 ASN 12 HB2 -0.04 0.10 0.13 -0.04 2.88 3.03 1xopA25 ASN 12 HB3 -0.04 -0.00 0.05 -0.04 2.79 2.75 1xopA25 ASN 12 HD21 0.01 0.53 0.25 -0.04 7.03 7.78 1xopA25 ASN 12 HD22 0.01 -0.08 0.07 -0.04 7.74 7.69 1xopA25 GLY 13 H -0.22 0.29 -0.39 -0.55 8.43 7.56 1xopA25 GLY 13 HA2 -0.25 0.05 0.55 -0.51 4.01 3.85 1xopA25 GLY 13 HA3 -0.58 0.16 0.31 -0.51 4.01 3.39 1xopA25 TRP 14 H 0.06 0.22 -0.60 -0.55 7.97 7.11 1xopA25 TRP 14 HA -0.09 0.09 0.82 -0.75 4.62 4.69 1xopA25 TRP 14 HB2 -0.08 0.08 0.18 -0.04 3.23 3.38 1xopA25 TRP 14 HB3 -0.07 0.12 0.32 -0.04 3.23 3.55 1xopA25 TRP 14 HD1 -0.04 -0.06 0.04 -0.04 7.22 7.11 1xopA25 TRP 14 HE1 -0.02 -0.04 -0.06 -0.04 10.20 10.04 1xopA25 TRP 14 HE3 -0.03 0.05 0.08 -0.04 7.59 7.64 1xopA25 TRP 14 HZ2 -0.02 -0.00 -0.02 -0.04 7.44 7.36 1xopA25 TRP 14 HZ3 -0.01 -0.02 0.01 -0.04 7.13 7.06 1xopA25 TRP 14 HH2 -0.01 -0.01 -0.01 -0.04 7.19 7.13 1xopA25 GLU 15 H -0.22 0.69 0.14 -0.55 8.60 8.67 1xopA25 GLU 15 HA -0.67 -0.02 0.07 -0.75 4.29 2.92 1xopA25 GLU 15 HB2 -0.37 0.06 0.07 -0.04 2.09 1.81 1xopA25 GLU 15 HB3 -0.50 -0.00 0.13 -0.04 1.99 1.58 1xopA25 GLU 15 HG2 -2.16 -0.03 -0.03 -0.04 2.34 0.08 1xopA25 GLU 15 HG3 -1.10 0.06 0.10 -0.04 2.34 1.36 1xopA25 GLY 16 H -0.14 0.21 -1.01 -0.55 8.43 6.94 1xopA25 GLY 16 HA2 -0.10 0.10 0.64 -0.51 4.01 4.14 1xopA25 GLY 16 HA3 -0.08 0.11 0.26 -0.51 4.01 3.80 1xopA25 MET 17 H -0.07 0.11 0.09 -0.55 8.47 8.06 1xopA25 MET 17 HA -0.04 0.17 0.66 -0.75 4.52 4.56 1xopA25 MET 17 HB2 -0.01 0.01 -0.02 -0.04 2.15 2.09 1xopA25 MET 17 HB3 -0.01 -0.00 -0.04 -0.04 2.03 1.94 1xopA25 MET 17 HG2 -0.03 0.05 -0.42 -0.04 2.63 2.20 1xopA25 MET 17 HG3 -0.01 -0.03 -0.06 -0.04 2.56 2.41 1xopA25 MET 17 HE3 -0.01 -0.01 0.02 -0.04 2.10 2.05 1xopA25 ILE 18 H -0.00 0.23 0.25 -0.55 8.25 8.18 1xopA25 ILE 18 HA 0.06 0.07 0.17 -0.75 4.18 3.72 1xopA25 ILE 18 HB 0.31 0.04 0.21 -0.04 1.89 2.40 1xopA25 ILE 18 HG12 0.08 -0.03 0.11 -0.04 1.49 1.60 1xopA25 ILE 18 HG13 0.09 0.05 0.26 -0.04 1.21 1.57 1xopA25 ILE 18 HG23 0.19 -0.00 -0.05 -0.04 0.93 1.03 1xopA25 ILE 18 HD13 0.17 0.00 0.14 -0.04 0.88 1.15 1xopA25 ASP 19 H -0.01 0.10 -0.12 -0.55 8.40 7.81 1xopA25 ASP 19 HA 0.07 0.17 0.64 -0.75 4.63 4.75 1xopA25 ASP 19 HB2 -0.07 -0.01 0.00 -0.04 2.71 2.58 1xopA25 ASP 19 HB3 0.03 0.02 0.09 -0.04 2.70 2.79 1xopA25 GLY 20 H -0.02 0.44 -0.58 -0.55 8.43 7.73 1xopA25 GLY 20 HA2 -0.05 0.03 -0.16 -0.51 4.01 3.33 1xopA25 GLY 20 HA3 -0.04 0.09 0.04 -0.51 4.01 3.60