============================================================================= 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 -7.437 -4.315 -6.227 -99.200 -91.000 PHE 9 1.000 -0.292 -1.100 3.253 -99.200 -91.000 TRP 14 1.040 4.809 0.825 -0.160 -99.200 -91.000 TRP6 14 1.020 4.076 -1.386 -0.719 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iboA4 GLY 1 H 0.04 0.00 0.14 -0.55 8.43 8.07 1iboA4 GLY 1 HA2 0.04 0.01 0.21 -0.51 4.01 3.76 1iboA4 GLY 1 HA3 0.05 -0.02 0.16 -0.51 4.01 3.68 1iboA4 LEU 2 H 0.06 0.22 0.11 -0.55 8.37 8.21 1iboA4 LEU 2 HA 0.03 0.13 0.29 -0.75 4.35 4.05 1iboA4 LEU 2 HB3 0.09 -0.02 0.11 -0.04 1.64 1.78 1iboA4 LEU 2 HG 0.01 -0.01 -0.04 -0.04 1.64 1.56 1iboA4 LEU 2 HD13 0.00 0.02 0.02 -0.04 0.93 0.94 1iboA4 LEU 2 HD23 0.03 0.02 -0.00 -0.04 0.89 0.89 1iboA4 LEU 2 HB2 0.05 0.05 0.16 -0.04 1.64 1.86 1iboA4 PHE 3 H 0.21 0.12 -0.06 -0.55 8.34 8.07 1iboA4 PHE 3 HA 0.02 0.12 0.35 -0.75 4.62 4.36 1iboA4 PHE 3 HB3 0.01 -0.01 0.03 -0.04 3.06 3.05 1iboA4 PHE 3 HD2 0.01 -0.00 -0.10 -0.04 7.28 7.14 1iboA4 PHE 3 HE2 0.00 0.04 -0.01 -0.04 7.38 7.36 1iboA4 PHE 3 HZ 0.00 0.04 -0.01 -0.04 7.32 7.31 1iboA4 PHE 3 HB2 0.01 0.02 0.11 -0.04 3.15 3.25 1iboA4 GLY 4 H 0.22 0.01 -0.25 -0.55 8.43 7.85 1iboA4 GLY 4 HA2 0.13 0.07 0.42 -0.51 4.01 4.12 1iboA4 GLY 4 HA3 0.09 0.06 0.24 -0.51 4.01 3.89 1iboA4 ALA 5 H 0.06 0.56 -0.13 -0.55 8.40 8.34 1iboA4 ALA 5 HA 0.05 0.03 0.39 -0.75 4.34 4.06 1iboA4 ALA 5 HB3 0.03 0.03 0.07 -0.04 1.41 1.49 1iboA4 ILE 6 H -0.00 0.52 -0.08 -0.55 8.25 8.14 1iboA4 ILE 6 HA 0.08 0.03 0.43 -0.75 4.18 3.97 1iboA4 ILE 6 HB -0.16 0.06 0.26 -0.04 1.89 2.01 1iboA4 ILE 6 HG13 -0.06 0.01 0.04 -0.04 1.21 1.16 1iboA4 ILE 6 HG23 -0.15 -0.00 -0.06 -0.04 0.93 0.67 1iboA4 ILE 6 HD13 -0.08 -0.03 -0.09 -0.04 0.88 0.63 1iboA4 ILE 6 HG12 -0.08 -0.00 0.02 -0.04 1.49 1.39 1iboA4 ALA 7 H -0.07 0.71 0.08 -0.55 8.40 8.57 1iboA4 ALA 7 HA -0.08 0.00 0.43 -0.75 4.34 3.95 1iboA4 ALA 7 HB3 -0.00 0.00 0.09 -0.04 1.41 1.46 1iboA4 GLY 8 H 0.05 0.58 -0.33 -0.55 8.43 8.18 1iboA4 GLY 8 HA2 0.02 0.02 0.47 -0.51 4.01 4.01 1iboA4 GLY 8 HA3 0.06 0.05 0.29 -0.51 4.01 3.90 1iboA4 PHE 9 H 0.22 0.67 0.00 -0.55 8.34 8.68 1iboA4 PHE 9 HA 0.06 -0.07 0.43 -0.75 4.62 4.28 1iboA4 PHE 9 HB3 0.04 0.19 0.28 -0.04 3.06 3.53 1iboA4 PHE 9 HD2 0.10 0.08 -0.04 -0.04 7.28 7.38 1iboA4 PHE 9 HE2 0.20 0.10 -0.08 -0.04 7.38 7.56 1iboA4 PHE 9 HZ 0.03 0.03 -0.02 -0.04 7.32 7.32 1iboA4 PHE 9 HB2 0.05 -0.03 0.12 -0.04 3.15 3.24 1iboA4 ILE 10 H -0.01 0.42 -0.47 -0.55 8.25 7.63 1iboA4 ILE 10 HA -0.45 -0.06 0.20 -0.75 4.18 3.11 1iboA4 ILE 10 HB -0.14 0.08 0.17 -0.04 1.89 1.96 1iboA4 ILE 10 HG13 -1.27 -0.05 0.05 -0.04 1.21 -0.10 1iboA4 ILE 10 HG23 -0.32 0.01 -0.04 -0.04 0.93 0.54 1iboA4 ILE 10 HD13 0.11 -0.02 -0.10 -0.04 0.88 0.83 1iboA4 ILE 10 HG12 -0.45 -0.02 0.01 -0.04 1.49 0.98 1iboA4 GLU 11 H -0.12 0.44 -0.49 -0.55 8.60 7.89 1iboA4 GLU 11 HA -0.13 0.11 0.77 -0.75 4.29 4.28 1iboA4 GLU 11 HB3 -0.06 -0.04 0.15 -0.04 1.99 2.00 1iboA4 GLU 11 HG3 -0.19 -0.02 -0.30 -0.04 2.34 1.79 1iboA4 GLU 11 HB2 -0.07 0.11 0.06 -0.04 2.09 2.14 1iboA4 GLU 11 HG2 -0.14 0.00 0.01 -0.04 2.34 2.17 1iboA4 ASN 12 H -0.06 0.31 0.05 -0.55 8.53 8.28 1iboA4 ASN 12 HA 0.01 0.17 0.89 -0.75 4.76 5.08 1iboA4 ASN 12 HB3 0.06 -0.04 -0.08 -0.04 2.79 2.69 1iboA4 ASN 12 HD21 0.04 0.03 0.14 -0.04 7.03 7.20 1iboA4 ASN 12 HD22 0.03 -0.04 0.02 -0.04 7.74 7.71 1iboA4 ASN 12 HB2 0.02 0.08 -0.20 -0.04 2.88 2.73 1iboA4 GLY 13 H -0.05 0.48 0.37 -0.55 8.43 8.68 1iboA4 GLY 13 HA2 0.07 0.16 0.68 -0.51 4.01 4.41 1iboA4 GLY 13 HA3 0.23 -0.04 0.38 -0.51 4.01 4.07 1iboA4 TRP 14 H -0.06 0.01 0.08 -0.55 7.97 7.45 1iboA4 TRP 14 HA -1.16 0.03 0.19 -0.75 4.62 2.93 1iboA4 TRP 14 HB3 -0.24 -0.02 -0.08 -0.04 3.23 2.85 1iboA4 TRP 14 HD1 -0.11 0.03 -0.16 -0.04 7.22 6.93 1iboA4 TRP 14 HE1 -0.06 -0.03 -0.07 -0.04 10.20 10.00 1iboA4 TRP 14 HE3 -0.60 0.01 -0.06 -0.04 7.59 6.90 1iboA4 TRP 14 HZ2 -0.03 0.04 -0.25 -0.04 7.44 7.16 1iboA4 TRP 14 HZ3 0.11 -0.02 -0.01 -0.04 7.13 7.17 1iboA4 TRP 14 HH2 0.01 -0.00 -0.01 -0.04 7.19 7.15 1iboA4 TRP 14 HB2 -0.48 0.04 -0.04 -0.04 3.23 2.71 1iboA4 GLU 15 H -1.66 0.28 -0.05 -0.55 8.60 6.63 1iboA4 GLU 15 HA -0.62 -0.02 0.57 -0.75 4.29 3.46 1iboA4 GLU 15 HB3 -0.17 0.11 -0.17 -0.04 1.99 1.73 1iboA4 GLU 15 HG3 -0.23 -0.02 0.05 -0.04 2.34 2.10 1iboA4 GLU 15 HB2 -0.23 0.04 0.13 -0.04 2.09 1.99 1iboA4 GLU 15 HG2 -0.11 0.02 0.00 -0.04 2.34 2.21 1iboA4 GLY 16 H -0.75 0.04 0.13 -0.55 8.43 7.31 1iboA4 GLY 16 HA2 -0.32 0.07 0.15 -0.51 4.01 3.40 1iboA4 GLY 16 HA3 -0.64 0.22 0.73 -0.51 4.01 3.81 1iboA4 MET 17 H -0.19 0.00 0.11 -0.55 8.47 7.85 1iboA4 MET 17 HA 0.15 0.24 0.68 -0.75 4.52 4.84 1iboA4 MET 17 HB3 0.56 0.03 0.04 -0.04 2.03 2.62 1iboA4 MET 17 HG3 0.15 0.05 0.14 -0.04 2.56 2.85 1iboA4 MET 17 HE3 0.03 -0.00 0.03 -0.04 2.10 2.12 1iboA4 MET 17 HB2 0.62 0.02 -0.10 -0.04 2.15 2.65 1iboA4 MET 17 HG2 0.13 -0.01 0.17 -0.04 2.63 2.88 1iboA4 ILE 18 H -0.07 -0.08 0.02 -0.55 8.25 7.57 1iboA4 ILE 18 HA 0.04 0.24 0.67 -0.75 4.18 4.38 1iboA4 ILE 18 HB -0.06 0.01 0.15 -0.04 1.89 1.94 1iboA4 ILE 18 HG13 0.16 0.03 -0.22 -0.04 1.21 1.14 1iboA4 ILE 18 HG23 0.01 0.02 0.05 -0.04 0.93 0.97 1iboA4 ILE 18 HD13 -0.28 -0.08 -0.12 -0.04 0.88 0.36 1iboA4 ILE 18 HG12 0.05 0.12 -0.07 -0.04 1.49 1.55 1iboA4 ASP 19 H 0.02 0.35 -0.78 -0.55 8.40 7.43 1iboA4 ASP 19 HA -0.01 0.10 0.75 -0.75 4.63 4.72 1iboA4 ASP 19 HB3 -0.01 0.04 -0.01 -0.04 2.70 2.69 1iboA4 ASP 19 HB2 -0.04 -0.02 -0.14 -0.04 2.71 2.47 1iboA4 GLY 20 H -0.00 0.15 -0.08 -0.55 8.43 7.96 1iboA4 GLY 20 HA2 0.01 0.08 0.13 -0.51 4.01 3.72 1iboA4 GLY 20 HA3 0.01 0.15 0.27 -0.51 4.01 3.93