============================================================================= 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 -7.880 -4.258 -5.892 -99.200 -91.000 PHE 9 1.000 0.086 -0.904 3.165 -99.200 -91.000 TRP 14 1.040 4.563 1.423 -1.489 -99.200 -91.000 TRP6 14 1.020 3.911 -0.783 -2.132 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iboA18 GLY 1 H 0.04 0.00 0.14 -0.55 8.43 8.07 1iboA18 GLY 1 HA2 0.03 0.02 0.20 -0.51 4.01 3.76 1iboA18 GLY 1 HA3 0.05 -0.03 0.16 -0.51 4.01 3.68 1iboA18 LEU 2 H 0.06 0.22 0.11 -0.55 8.37 8.21 1iboA18 LEU 2 HA 0.03 0.14 0.30 -0.75 4.35 4.06 1iboA18 LEU 2 HB3 0.09 -0.04 0.12 -0.04 1.64 1.77 1iboA18 LEU 2 HG 0.01 -0.00 -0.07 -0.04 1.64 1.53 1iboA18 LEU 2 HD13 0.00 0.02 0.03 -0.04 0.93 0.94 1iboA18 LEU 2 HD23 0.03 0.02 -0.00 -0.04 0.89 0.90 1iboA18 LEU 2 HB2 0.04 0.06 0.16 -0.04 1.64 1.86 1iboA18 PHE 3 H 0.21 0.12 -0.06 -0.55 8.34 8.06 1iboA18 PHE 3 HA 0.01 0.12 0.36 -0.75 4.62 4.35 1iboA18 PHE 3 HB3 0.00 -0.01 0.03 -0.04 3.06 3.05 1iboA18 PHE 3 HD2 0.00 -0.00 -0.10 -0.04 7.28 7.14 1iboA18 PHE 3 HE2 -0.00 0.03 -0.02 -0.04 7.38 7.35 1iboA18 PHE 3 HZ -0.00 0.04 -0.01 -0.04 7.32 7.31 1iboA18 PHE 3 HB2 0.00 0.01 0.11 -0.04 3.15 3.24 1iboA18 GLY 4 H 0.21 0.00 -0.26 -0.55 8.43 7.83 1iboA18 GLY 4 HA2 0.11 0.07 0.42 -0.51 4.01 4.10 1iboA18 GLY 4 HA3 0.08 0.05 0.25 -0.51 4.01 3.88 1iboA18 ALA 5 H 0.05 0.54 -0.13 -0.55 8.40 8.32 1iboA18 ALA 5 HA 0.04 0.04 0.41 -0.75 4.34 4.07 1iboA18 ALA 5 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 1iboA18 ILE 6 H -0.02 0.52 -0.07 -0.55 8.25 8.13 1iboA18 ILE 6 HA 0.07 0.04 0.43 -0.75 4.18 3.97 1iboA18 ILE 6 HB -0.18 0.05 0.26 -0.04 1.89 1.98 1iboA18 ILE 6 HG13 -0.05 0.02 0.04 -0.04 1.21 1.18 1iboA18 ILE 6 HG23 -0.17 -0.01 -0.08 -0.04 0.93 0.63 1iboA18 ILE 6 HD13 -0.08 -0.04 -0.09 -0.04 0.88 0.64 1iboA18 ILE 6 HG12 -0.07 -0.00 0.01 -0.04 1.49 1.39 1iboA18 ALA 7 H -0.11 0.70 0.08 -0.55 8.40 8.52 1iboA18 ALA 7 HA -0.15 0.00 0.44 -0.75 4.34 3.87 1iboA18 ALA 7 HB3 -0.05 0.00 0.09 -0.04 1.41 1.41 1iboA18 GLY 8 H 0.01 0.56 -0.33 -0.55 8.43 8.13 1iboA18 GLY 8 HA2 -0.02 0.01 0.48 -0.51 4.01 3.97 1iboA18 GLY 8 HA3 0.03 0.05 0.31 -0.51 4.01 3.89 1iboA18 PHE 9 H 0.18 0.63 0.01 -0.55 8.34 8.60 1iboA18 PHE 9 HA 0.03 0.18 0.49 -0.75 4.62 4.56 1iboA18 PHE 9 HB3 0.00 0.13 0.27 -0.04 3.06 3.42 1iboA18 PHE 9 HD2 0.06 0.13 -0.02 -0.04 7.28 7.40 1iboA18 PHE 9 HE2 0.17 0.05 -0.13 -0.04 7.38 7.43 1iboA18 PHE 9 HZ 0.11 -0.06 -0.08 -0.04 7.32 7.25 1iboA18 PHE 9 HB2 0.02 -0.03 0.15 -0.04 3.15 3.26 1iboA18 ILE 10 H -0.12 0.35 -0.59 -0.55 8.25 7.34 1iboA18 ILE 10 HA -0.61 -0.06 0.23 -0.75 4.18 2.99 1iboA18 ILE 10 HB -0.27 0.07 0.17 -0.04 1.89 1.82 1iboA18 ILE 10 HG13 -1.84 -0.05 0.05 -0.04 1.21 -0.67 1iboA18 ILE 10 HG23 -0.48 0.00 -0.03 -0.04 0.93 0.38 1iboA18 ILE 10 HD13 0.00 -0.02 -0.13 -0.04 0.88 0.69 1iboA18 ILE 10 HG12 -0.63 -0.03 0.01 -0.04 1.49 0.79 1iboA18 GLU 11 H -0.19 0.49 -0.49 -0.55 8.60 7.86 1iboA18 GLU 11 HA -0.18 0.10 0.77 -0.75 4.29 4.23 1iboA18 GLU 11 HB3 -0.08 -0.07 0.17 -0.04 1.99 1.97 1iboA18 GLU 11 HG3 -0.19 0.07 -0.14 -0.04 2.34 2.03 1iboA18 GLU 11 HB2 -0.09 0.12 0.08 -0.04 2.09 2.16 1iboA18 GLU 11 HG2 -0.20 0.01 -0.06 -0.04 2.34 2.06 1iboA18 ASN 12 H -0.14 0.53 -0.23 -0.55 8.53 8.15 1iboA18 ASN 12 HA 0.01 0.09 0.84 -0.75 4.76 4.94 1iboA18 ASN 12 HB3 0.04 0.04 0.01 -0.04 2.79 2.84 1iboA18 ASN 12 HD21 0.11 0.02 0.01 -0.04 7.03 7.12 1iboA18 ASN 12 HD22 0.06 -0.04 -0.05 -0.04 7.74 7.68 1iboA18 ASN 12 HB2 0.00 0.04 -0.27 -0.04 2.88 2.60 1iboA18 GLY 13 H 0.02 0.18 0.12 -0.55 8.43 8.20 1iboA18 GLY 13 HA2 0.07 0.01 0.36 -0.51 4.01 3.94 1iboA18 GLY 13 HA3 0.19 0.12 0.80 -0.51 4.01 4.61 1iboA18 TRP 14 H -0.09 0.01 -0.15 -0.55 7.97 7.19 1iboA18 TRP 14 HA -0.81 -0.02 0.32 -0.75 4.62 3.36 1iboA18 TRP 14 HB3 -0.23 -0.05 -0.09 -0.04 3.23 2.81 1iboA18 TRP 14 HD1 -0.11 -0.05 -0.08 -0.04 7.22 6.94 1iboA18 TRP 14 HE1 -0.06 -0.07 0.03 -0.04 10.20 10.06 1iboA18 TRP 14 HE3 -0.37 0.04 -0.05 -0.04 7.59 7.17 1iboA18 TRP 14 HZ2 -0.04 -0.02 0.02 -0.04 7.44 7.37 1iboA18 TRP 14 HZ3 0.03 -0.01 -0.05 -0.04 7.13 7.06 1iboA18 TRP 14 HH2 -0.01 -0.01 -0.02 -0.04 7.19 7.11 1iboA18 TRP 14 HB2 -0.47 0.05 -0.05 -0.04 3.23 2.72 1iboA18 GLU 15 H -1.01 0.06 -0.06 -0.55 8.60 7.04 1iboA18 GLU 15 HA -0.40 0.34 0.55 -0.75 4.29 4.03 1iboA18 GLU 15 HB3 -0.22 -0.03 0.07 -0.04 1.99 1.76 1iboA18 GLU 15 HG3 -0.12 0.05 -0.00 -0.04 2.34 2.23 1iboA18 GLU 15 HB2 -0.13 0.21 -0.21 -0.04 2.09 1.92 1iboA18 GLU 15 HG2 -0.23 -0.03 -0.20 -0.04 2.34 1.84 1iboA18 GLY 16 H -0.46 0.20 0.03 -0.55 8.43 7.66 1iboA18 GLY 16 HA2 -0.34 0.07 0.38 -0.51 4.01 3.60 1iboA18 GLY 16 HA3 -0.80 0.08 0.43 -0.51 4.01 3.21 1iboA18 MET 17 H -0.60 0.48 0.43 -0.55 8.47 8.23 1iboA18 MET 17 HA -0.12 0.18 0.79 -0.75 4.52 4.61 1iboA18 MET 17 HB3 0.03 0.04 0.11 -0.04 2.03 2.17 1iboA18 MET 17 HG3 -0.02 0.01 0.12 -0.04 2.56 2.63 1iboA18 MET 17 HE3 0.02 0.00 0.02 -0.04 2.10 2.09 1iboA18 MET 17 HB2 -0.02 -0.02 0.06 -0.04 2.15 2.13 1iboA18 MET 17 HG2 -0.00 0.02 0.06 -0.04 2.63 2.66 1iboA18 ILE 18 H -0.43 0.52 -0.17 -0.55 8.25 7.62 1iboA18 ILE 18 HA -0.08 0.18 0.55 -0.75 4.18 4.08 1iboA18 ILE 18 HB -0.27 0.08 -0.03 -0.04 1.89 1.63 1iboA18 ILE 18 HG13 0.04 0.03 -0.13 -0.04 1.21 1.11 1iboA18 ILE 18 HG23 -0.01 -0.00 0.04 -0.04 0.93 0.92 1iboA18 ILE 18 HD13 0.10 0.04 -0.05 -0.04 0.88 0.93 1iboA18 ILE 18 HG12 0.18 0.03 -0.05 -0.04 1.49 1.61 1iboA18 ASP 19 H -0.14 0.30 -0.91 -0.55 8.40 7.10 1iboA18 ASP 19 HA -0.12 0.02 0.52 -0.75 4.63 4.29 1iboA18 ASP 19 HB3 -0.09 0.07 0.00 -0.04 2.70 2.65 1iboA18 ASP 19 HB2 -0.14 0.01 -0.11 -0.04 2.71 2.43 1iboA18 GLY 20 H -0.06 0.30 0.07 -0.55 8.43 8.19 1iboA18 GLY 20 HA2 -0.03 0.11 0.21 -0.51 4.01 3.80 1iboA18 GLY 20 HA3 -0.03 0.06 0.15 -0.51 4.01 3.67