============================================================================= 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 7.853 6.506 0.583 -99.200 -91.000 PHE 9 1.000 1.997 -4.005 4.048 -99.200 -91.000 TRP 14 1.040 -8.022 1.394 3.877 -99.200 -91.000 TRP6 14 1.020 -7.954 3.721 3.292 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xopA10 VAL 1 HA 0.01 -0.05 0.20 -0.75 4.13 3.53 1xopA10 VAL 1 HB 0.02 -0.02 0.02 -0.04 2.12 2.10 1xopA10 VAL 1 HG13 0.01 0.00 0.03 -0.04 0.97 0.97 1xopA10 VAL 1 HG23 0.04 -0.01 -0.08 -0.04 0.95 0.86 1xopA10 LEU 2 H 0.02 0.25 0.19 -0.55 8.37 8.28 1xopA10 LEU 2 HA 0.07 0.21 0.69 -0.75 4.35 4.57 1xopA10 LEU 2 HB2 0.03 -0.02 0.07 -0.04 1.64 1.67 1xopA10 LEU 2 HB3 0.06 -0.21 0.12 -0.04 1.64 1.57 1xopA10 LEU 2 HG 0.03 -0.02 0.02 -0.04 1.64 1.63 1xopA10 LEU 2 HD13 0.04 0.07 0.09 -0.04 0.93 1.08 1xopA10 LEU 2 HD23 0.02 0.04 -0.22 -0.04 0.89 0.69 1xopA10 PHE 3 H 0.19 0.24 0.15 -0.55 8.34 8.37 1xopA10 PHE 3 HA 0.01 0.19 0.65 -0.75 4.62 4.72 1xopA10 PHE 3 HB2 0.01 0.08 0.06 -0.04 3.15 3.26 1xopA10 PHE 3 HB3 0.02 0.04 0.04 -0.04 3.06 3.11 1xopA10 PHE 3 HD2 0.02 0.00 -0.07 -0.04 7.28 7.19 1xopA10 PHE 3 HE2 0.02 0.04 -0.08 -0.04 7.38 7.32 1xopA10 PHE 3 HZ 0.02 0.07 -0.04 -0.04 7.32 7.33 1xopA10 GLY 4 H 0.09 0.12 -0.13 -0.55 8.43 7.97 1xopA10 GLY 4 HA2 0.10 0.10 0.20 -0.51 4.01 3.91 1xopA10 GLY 4 HA3 0.05 0.13 0.31 -0.51 4.01 3.99 1xopA10 ALA 5 H -0.04 0.17 -0.32 -0.55 8.40 7.66 1xopA10 ALA 5 HA 0.02 0.08 0.67 -0.75 4.34 4.36 1xopA10 ALA 5 HB3 -0.04 0.05 0.04 -0.04 1.41 1.43 1xopA10 ILE 6 H -0.29 0.30 -0.17 -0.55 8.25 7.54 1xopA10 ILE 6 HA -0.22 0.11 0.41 -0.75 4.18 3.73 1xopA10 ILE 6 HB -1.82 0.08 0.14 -0.04 1.89 0.25 1xopA10 ILE 6 HG12 -0.33 -0.07 0.12 -0.04 1.49 1.17 1xopA10 ILE 6 HG13 -0.35 0.05 0.06 -0.04 1.21 0.93 1xopA10 ILE 6 HG23 -0.43 0.01 0.07 -0.04 0.93 0.54 1xopA10 ILE 6 HD13 -0.17 0.00 -0.05 -0.04 0.88 0.62 1xopA10 ALA 7 H -0.16 0.04 -0.54 -0.55 8.40 7.19 1xopA10 ALA 7 HA 0.09 0.18 0.72 -0.75 4.34 4.58 1xopA10 ALA 7 HB3 0.21 0.02 0.03 -0.04 1.41 1.62 1xopA10 GLY 8 H 0.04 0.54 0.07 -0.55 8.43 8.53 1xopA10 GLY 8 HA2 0.06 0.00 0.24 -0.51 4.01 3.80 1xopA10 GLY 8 HA3 0.06 0.14 0.46 -0.51 4.01 4.15 1xopA10 PHE 9 H 0.16 0.63 -0.12 -0.55 8.34 8.47 1xopA10 PHE 9 HA 0.01 0.03 0.51 -0.75 4.62 4.42 1xopA10 PHE 9 HB2 -0.02 -0.01 0.11 -0.04 3.15 3.18 1xopA10 PHE 9 HB3 -0.03 0.08 0.03 -0.04 3.06 3.10 1xopA10 PHE 9 HD2 -0.01 -0.00 -0.08 -0.04 7.28 7.15 1xopA10 PHE 9 HE2 -0.00 0.01 -0.02 -0.04 7.38 7.33 1xopA10 PHE 9 HZ 0.00 0.02 -0.00 -0.04 7.32 7.29 1xopA10 ILE 10 H 0.10 0.43 -0.35 -0.55 8.25 7.87 1xopA10 ILE 10 HA 0.01 0.09 0.42 -0.75 4.18 3.95 1xopA10 ILE 10 HB 0.10 0.06 0.03 -0.04 1.89 2.03 1xopA10 ILE 10 HG12 0.08 -0.05 -0.14 -0.04 1.49 1.34 1xopA10 ILE 10 HG13 0.08 0.01 0.10 -0.04 1.21 1.36 1xopA10 ILE 10 HG23 0.05 -0.01 0.04 -0.04 0.93 0.97 1xopA10 ILE 10 HD13 0.11 -0.01 -0.05 -0.04 0.88 0.88 1xopA10 GLU 11 H 0.05 0.22 -0.46 -0.55 8.60 7.87 1xopA10 GLU 11 HA 0.14 0.09 0.51 -0.75 4.29 4.28 1xopA10 GLU 11 HB2 0.04 0.04 0.16 -0.04 2.09 2.30 1xopA10 GLU 11 HB3 0.03 0.00 0.01 -0.04 1.99 1.99 1xopA10 GLU 11 HG2 0.09 0.00 -0.05 -0.04 2.34 2.34 1xopA10 GLU 11 HG3 0.10 0.09 -0.12 -0.04 2.34 2.36 1xopA10 ASN 12 H 0.00 0.69 0.21 -0.55 8.53 8.89 1xopA10 ASN 12 HA -0.03 0.03 0.27 -0.75 4.76 4.27 1xopA10 ASN 12 HB2 0.00 -0.01 0.15 -0.04 2.88 2.98 1xopA10 ASN 12 HB3 -0.02 0.04 0.04 -0.04 2.79 2.82 1xopA10 ASN 12 HD21 -0.04 -0.00 0.14 -0.04 7.03 7.08 1xopA10 ASN 12 HD22 -0.01 0.02 0.03 -0.04 7.74 7.74 1xopA10 GLY 13 H -0.17 0.18 -0.55 -0.55 8.43 7.35 1xopA10 GLY 13 HA2 -0.25 0.04 0.48 -0.51 4.01 3.77 1xopA10 GLY 13 HA3 -0.52 0.19 0.30 -0.51 4.01 3.47 1xopA10 TRP 14 H 0.08 0.31 -0.66 -0.55 7.97 7.15 1xopA10 TRP 14 HA -0.08 0.16 0.81 -0.75 4.62 4.76 1xopA10 TRP 14 HB2 -0.07 0.06 -0.06 -0.04 3.23 3.11 1xopA10 TRP 14 HB3 -0.06 0.10 0.23 -0.04 3.23 3.46 1xopA10 TRP 14 HD1 -0.04 0.01 0.04 -0.04 7.22 7.19 1xopA10 TRP 14 HE1 -0.02 -0.01 -0.01 -0.04 10.20 10.13 1xopA10 TRP 14 HE3 -0.02 0.10 0.08 -0.04 7.59 7.71 1xopA10 TRP 14 HZ2 -0.01 -0.01 0.00 -0.04 7.44 7.39 1xopA10 TRP 14 HZ3 -0.00 -0.02 0.02 -0.04 7.13 7.08 1xopA10 TRP 14 HH2 -0.00 -0.01 0.01 -0.04 7.19 7.14 1xopA10 GLU 15 H -0.08 0.52 0.25 -0.55 8.60 8.75 1xopA10 GLU 15 HA -0.48 -0.03 0.33 -0.75 4.29 3.35 1xopA10 GLU 15 HB2 -0.26 0.06 0.14 -0.04 2.09 1.99 1xopA10 GLU 15 HB3 -0.36 -0.02 0.20 -0.04 1.99 1.76 1xopA10 GLU 15 HG2 -1.46 -0.01 0.02 -0.04 2.34 0.84 1xopA10 GLU 15 HG3 -1.16 0.05 0.12 -0.04 2.34 1.31 1xopA10 GLY 16 H -0.09 0.29 -0.99 -0.55 8.43 7.10 1xopA10 GLY 16 HA2 -0.07 0.09 0.70 -0.51 4.01 4.22 1xopA10 GLY 16 HA3 -0.05 0.18 0.30 -0.51 4.01 3.94 1xopA10 MET 17 H -0.08 0.29 0.07 -0.55 8.47 8.21 1xopA10 MET 17 HA -0.04 0.14 0.64 -0.75 4.52 4.51 1xopA10 MET 17 HB2 -0.01 0.06 -0.02 -0.04 2.15 2.14 1xopA10 MET 17 HB3 -0.01 -0.01 0.12 -0.04 2.03 2.09 1xopA10 MET 17 HG2 -0.02 -0.01 -0.39 -0.04 2.63 2.17 1xopA10 MET 17 HG3 -0.01 -0.02 -0.05 -0.04 2.56 2.45 1xopA10 MET 17 HE3 -0.01 -0.02 0.05 -0.04 2.10 2.08 1xopA10 ILE 18 H -0.15 0.07 0.01 -0.55 8.25 7.63 1xopA10 ILE 18 HA -0.06 0.15 0.46 -0.75 4.18 3.97 1xopA10 ILE 18 HB -0.31 -0.03 0.09 -0.04 1.89 1.60 1xopA10 ILE 18 HG12 -0.23 0.16 -0.07 -0.04 1.49 1.30 1xopA10 ILE 18 HG13 -0.94 -0.04 -0.14 -0.04 1.21 0.04 1xopA10 ILE 18 HG23 -0.21 -0.01 -0.06 -0.04 0.93 0.61 1xopA10 ILE 18 HD13 0.12 0.01 0.00 -0.04 0.88 0.97 1xopA10 ASP 19 H -0.09 0.08 -0.38 -0.55 8.40 7.46 1xopA10 ASP 19 HA -0.06 0.01 0.17 -0.75 4.63 4.00 1xopA10 ASP 19 HB2 -0.03 0.16 -0.36 -0.04 2.71 2.44 1xopA10 ASP 19 HB3 -0.03 -0.01 0.06 -0.04 2.70 2.68 1xopA10 GLY 20 H -0.07 0.12 -0.69 -0.55 8.43 7.24 1xopA10 GLY 20 HA2 -0.03 0.11 0.08 -0.51 4.01 3.66 1xopA10 GLY 20 HA3 -0.04 0.01 0.13 -0.51 4.01 3.60