============================================================================= 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 -7.201 -4.076 -6.495 -99.200 -91.000 PHE 9 1.000 -0.489 -0.955 3.621 -99.200 -91.000 TRP 14 1.040 4.627 0.689 0.109 -99.200 -91.000 TRP6 14 1.020 3.909 -1.568 -0.245 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iboA11 GLY 1 H 0.04 0.00 0.14 -0.55 8.43 8.06 1iboA11 GLY 1 HA2 0.04 0.01 0.21 -0.51 4.01 3.75 1iboA11 GLY 1 HA3 0.05 -0.02 0.16 -0.51 4.01 3.68 1iboA11 LEU 2 H 0.06 0.22 0.11 -0.55 8.37 8.20 1iboA11 LEU 2 HA 0.03 0.13 0.28 -0.75 4.35 4.04 1iboA11 LEU 2 HB3 0.09 -0.02 0.11 -0.04 1.64 1.78 1iboA11 LEU 2 HG 0.01 -0.00 -0.03 -0.04 1.64 1.58 1iboA11 LEU 2 HD13 0.01 0.02 0.02 -0.04 0.93 0.94 1iboA11 LEU 2 HD23 0.03 0.02 -0.00 -0.04 0.89 0.90 1iboA11 LEU 2 HB2 0.05 0.05 0.16 -0.04 1.64 1.86 1iboA11 PHE 3 H 0.21 0.12 -0.06 -0.55 8.34 8.06 1iboA11 PHE 3 HA 0.02 0.12 0.35 -0.75 4.62 4.35 1iboA11 PHE 3 HB3 0.00 -0.01 0.04 -0.04 3.06 3.05 1iboA11 PHE 3 HD2 0.00 -0.00 -0.11 -0.04 7.28 7.13 1iboA11 PHE 3 HE2 -0.01 0.03 -0.02 -0.04 7.38 7.35 1iboA11 PHE 3 HZ -0.01 0.04 -0.01 -0.04 7.32 7.30 1iboA11 PHE 3 HB2 0.01 0.01 0.11 -0.04 3.15 3.24 1iboA11 GLY 4 H 0.21 0.01 -0.23 -0.55 8.43 7.88 1iboA11 GLY 4 HA2 0.12 0.07 0.41 -0.51 4.01 4.10 1iboA11 GLY 4 HA3 0.09 0.05 0.25 -0.51 4.01 3.89 1iboA11 ALA 5 H 0.06 0.55 -0.14 -0.55 8.40 8.33 1iboA11 ALA 5 HA 0.05 0.03 0.40 -0.75 4.34 4.07 1iboA11 ALA 5 HB3 0.03 0.02 0.07 -0.04 1.41 1.49 1iboA11 ILE 6 H -0.00 0.52 -0.06 -0.55 8.25 8.16 1iboA11 ILE 6 HA 0.12 0.04 0.40 -0.75 4.18 3.99 1iboA11 ILE 6 HB -0.17 0.05 0.26 -0.04 1.89 1.99 1iboA11 ILE 6 HG13 -0.03 0.02 0.04 -0.04 1.21 1.19 1iboA11 ILE 6 HG23 -0.16 -0.01 -0.08 -0.04 0.93 0.65 1iboA11 ILE 6 HD13 -0.06 -0.04 -0.09 -0.04 0.88 0.65 1iboA11 ILE 6 HG12 -0.03 0.00 0.02 -0.04 1.49 1.44 1iboA11 ALA 7 H -0.11 0.70 0.09 -0.55 8.40 8.53 1iboA11 ALA 7 HA -0.14 0.01 0.42 -0.75 4.34 3.87 1iboA11 ALA 7 HB3 -0.05 -0.00 0.08 -0.04 1.41 1.40 1iboA11 GLY 8 H 0.03 0.57 -0.30 -0.55 8.43 8.18 1iboA11 GLY 8 HA2 0.00 -0.00 0.47 -0.51 4.01 3.97 1iboA11 GLY 8 HA3 0.05 0.06 0.31 -0.51 4.01 3.91 1iboA11 PHE 9 H 0.20 0.64 -0.01 -0.55 8.34 8.61 1iboA11 PHE 9 HA 0.05 0.15 0.48 -0.75 4.62 4.55 1iboA11 PHE 9 HB3 0.03 0.14 0.26 -0.04 3.06 3.46 1iboA11 PHE 9 HD2 0.10 0.12 -0.04 -0.04 7.28 7.42 1iboA11 PHE 9 HE2 0.21 0.08 -0.13 -0.04 7.38 7.51 1iboA11 PHE 9 HZ 0.07 0.00 -0.03 -0.04 7.32 7.32 1iboA11 PHE 9 HB2 0.05 -0.04 0.14 -0.04 3.15 3.26 1iboA11 ILE 10 H -0.10 0.35 -0.57 -0.55 8.25 7.37 1iboA11 ILE 10 HA -0.64 -0.06 0.19 -0.75 4.18 2.93 1iboA11 ILE 10 HB -0.26 0.08 0.16 -0.04 1.89 1.82 1iboA11 ILE 10 HG13 -1.73 -0.06 0.02 -0.04 1.21 -0.61 1iboA11 ILE 10 HG23 -0.40 0.00 -0.05 -0.04 0.93 0.44 1iboA11 ILE 10 HD13 -0.10 -0.02 -0.13 -0.04 0.88 0.59 1iboA11 ILE 10 HG12 -0.63 -0.04 -0.01 -0.04 1.49 0.77 1iboA11 GLU 11 H -0.15 0.49 -0.49 -0.55 8.60 7.90 1iboA11 GLU 11 HA -0.10 0.09 0.76 -0.75 4.29 4.28 1iboA11 GLU 11 HB3 -0.05 -0.07 0.15 -0.04 1.99 1.98 1iboA11 GLU 11 HG3 -0.15 0.04 -0.17 -0.04 2.34 2.02 1iboA11 GLU 11 HB2 -0.06 0.13 0.07 -0.04 2.09 2.19 1iboA11 GLU 11 HG2 -0.14 0.00 -0.05 -0.04 2.34 2.12 1iboA11 ASN 12 H -0.08 0.58 -0.24 -0.55 8.53 8.25 1iboA11 ASN 12 HA 0.03 0.09 0.84 -0.75 4.76 4.96 1iboA11 ASN 12 HB3 0.07 0.05 0.01 -0.04 2.79 2.87 1iboA11 ASN 12 HD21 0.13 0.02 -0.02 -0.04 7.03 7.12 1iboA11 ASN 12 HD22 0.07 -0.04 -0.07 -0.04 7.74 7.67 1iboA11 ASN 12 HB2 0.02 0.03 -0.26 -0.04 2.88 2.63 1iboA11 GLY 13 H 0.05 0.17 0.11 -0.55 8.43 8.20 1iboA11 GLY 13 HA2 0.07 0.00 0.34 -0.51 4.01 3.92 1iboA11 GLY 13 HA3 0.18 0.11 0.71 -0.51 4.01 4.50 1iboA11 TRP 14 H -0.00 -0.02 -0.25 -0.55 7.97 7.15 1iboA11 TRP 14 HA -0.89 0.06 0.32 -0.75 4.62 3.37 1iboA11 TRP 14 HB3 -0.24 -0.06 -0.13 -0.04 3.23 2.76 1iboA11 TRP 14 HD1 -0.11 0.01 -0.15 -0.04 7.22 6.93 1iboA11 TRP 14 HE1 -0.07 -0.05 -0.10 -0.04 10.20 9.94 1iboA11 TRP 14 HE3 -0.68 0.07 -0.12 -0.04 7.59 6.82 1iboA11 TRP 14 HZ2 -0.04 0.08 -0.33 -0.04 7.44 7.11 1iboA11 TRP 14 HZ3 0.09 0.00 -0.07 -0.04 7.13 7.11 1iboA11 TRP 14 HH2 -0.00 0.01 -0.05 -0.04 7.19 7.11 1iboA11 TRP 14 HB2 -0.53 0.12 -0.06 -0.04 3.23 2.71 1iboA11 GLU 15 H -1.41 0.20 -0.06 -0.55 8.60 6.77 1iboA11 GLU 15 HA -0.87 -0.14 0.19 -0.75 4.29 2.72 1iboA11 GLU 15 HB3 -0.31 0.02 0.09 -0.04 1.99 1.75 1iboA11 GLU 15 HG3 -0.17 0.04 0.02 -0.04 2.34 2.20 1iboA11 GLU 15 HB2 -0.24 0.17 0.04 -0.04 2.09 2.02 1iboA11 GLU 15 HG2 -0.21 0.09 0.12 -0.04 2.34 2.31 1iboA11 GLY 16 H -0.87 -0.17 0.16 -0.55 8.43 7.01 1iboA11 GLY 16 HA2 -0.31 0.09 0.16 -0.51 4.01 3.43 1iboA11 GLY 16 HA3 -0.58 0.15 0.57 -0.51 4.01 3.64 1iboA11 MET 17 H -0.23 -0.30 0.20 -0.55 8.47 7.60 1iboA11 MET 17 HA 0.14 0.19 0.50 -0.75 4.52 4.60 1iboA11 MET 17 HB3 0.53 0.04 0.03 -0.04 2.03 2.59 1iboA11 MET 17 HG3 0.15 0.07 0.16 -0.04 2.56 2.90 1iboA11 MET 17 HE3 0.02 0.00 -0.01 -0.04 2.10 2.07 1iboA11 MET 17 HB2 0.66 0.03 -0.21 -0.04 2.15 2.59 1iboA11 MET 17 HG2 0.13 -0.02 0.18 -0.04 2.63 2.88 1iboA11 ILE 18 H -0.08 -0.10 0.06 -0.55 8.25 7.58 1iboA11 ILE 18 HA 0.04 0.25 0.78 -0.75 4.18 4.50 1iboA11 ILE 18 HB -0.06 0.01 0.16 -0.04 1.89 1.96 1iboA11 ILE 18 HG13 0.13 0.07 -0.20 -0.04 1.21 1.17 1iboA11 ILE 18 HG23 0.01 0.02 0.07 -0.04 0.93 0.99 1iboA11 ILE 18 HD13 -0.13 -0.05 -0.11 -0.04 0.88 0.55 1iboA11 ILE 18 HG12 0.05 0.09 -0.03 -0.04 1.49 1.56 1iboA11 ASP 19 H 0.02 0.28 -0.81 -0.55 8.40 7.34 1iboA11 ASP 19 HA -0.02 0.15 0.73 -0.75 4.63 4.74 1iboA11 ASP 19 HB3 -0.01 0.01 -0.01 -0.04 2.70 2.64 1iboA11 ASP 19 HB2 -0.04 -0.03 -0.13 -0.04 2.71 2.47 1iboA11 GLY 20 H -0.00 0.39 -0.09 -0.55 8.43 8.18 1iboA11 GLY 20 HA2 0.01 0.08 0.18 -0.51 4.01 3.76 1iboA11 GLY 20 HA3 0.01 0.16 0.20 -0.51 4.01 3.87