============================================================================= 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 -5.051 -7.413 -4.152 -99.200 -91.000 PHE 9 1.000 1.010 -0.043 2.769 -99.200 -91.000 TRP 14 1.040 3.757 0.265 -0.828 -99.200 -91.000 TRP6 14 1.020 3.470 -0.117 -3.177 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ibnA19 GLY 1 H 0.05 0.00 0.09 -0.55 8.43 8.02 1ibnA19 GLY 1 HA2 0.02 0.06 0.16 -0.51 4.01 3.74 1ibnA19 GLY 1 HA3 0.03 -0.02 0.21 -0.51 4.01 3.72 1ibnA19 LEU 2 H 0.03 0.24 0.11 -0.55 8.37 8.20 1ibnA19 LEU 2 HA 0.00 0.10 0.35 -0.75 4.35 4.05 1ibnA19 LEU 2 HB3 0.04 0.00 0.08 -0.04 1.64 1.73 1ibnA19 LEU 2 HG -0.04 -0.04 -0.09 -0.04 1.64 1.43 1ibnA19 LEU 2 HD13 -0.03 0.02 0.04 -0.04 0.93 0.91 1ibnA19 LEU 2 HD23 -0.02 0.03 -0.01 -0.04 0.89 0.85 1ibnA19 LEU 2 HB2 0.01 0.07 0.16 -0.04 1.64 1.84 1ibnA19 PHE 3 H 0.17 0.12 -0.21 -0.55 8.34 7.87 1ibnA19 PHE 3 HA -0.04 0.08 0.39 -0.75 4.62 4.29 1ibnA19 PHE 3 HB3 -0.02 0.04 -0.01 -0.04 3.06 3.03 1ibnA19 PHE 3 HD2 -0.03 -0.00 -0.07 -0.04 7.28 7.14 1ibnA19 PHE 3 HE2 -0.03 0.03 -0.01 -0.04 7.38 7.33 1ibnA19 PHE 3 HZ -0.03 0.04 -0.01 -0.04 7.32 7.28 1ibnA19 PHE 3 HB2 -0.02 -0.00 0.08 -0.04 3.15 3.16 1ibnA19 GLY 4 H 0.12 0.42 -0.31 -0.55 8.43 8.11 1ibnA19 GLY 4 HA2 0.05 0.06 0.52 -0.51 4.01 4.14 1ibnA19 GLY 4 HA3 0.05 0.13 0.31 -0.51 4.01 3.99 1ibnA19 ALA 5 H -0.01 0.33 -0.12 -0.55 8.40 8.06 1ibnA19 ALA 5 HA -0.01 0.07 0.62 -0.75 4.34 4.27 1ibnA19 ALA 5 HB3 -0.02 0.02 0.11 -0.04 1.41 1.48 1ibnA19 ILE 6 H -0.12 0.51 0.00 -0.55 8.25 8.09 1ibnA19 ILE 6 HA -0.08 0.04 0.53 -0.75 4.18 3.92 1ibnA19 ILE 6 HB -0.50 0.16 0.15 -0.04 1.89 1.66 1ibnA19 ILE 6 HG13 -0.16 0.11 -0.08 -0.04 1.21 1.04 1ibnA19 ILE 6 HG23 -0.34 -0.00 -0.02 -0.04 0.93 0.53 1ibnA19 ILE 6 HD13 -0.20 -0.01 -0.04 -0.04 0.88 0.59 1ibnA19 ILE 6 HG12 -0.19 0.01 -0.00 -0.04 1.49 1.26 1ibnA19 ALA 7 H -0.15 0.34 -0.34 -0.55 8.40 7.71 1ibnA19 ALA 7 HA -0.17 -0.00 0.43 -0.75 4.34 3.85 1ibnA19 ALA 7 HB3 -0.04 0.04 0.14 -0.04 1.41 1.51 1ibnA19 GLY 8 H -0.03 0.44 -0.15 -0.55 8.43 8.15 1ibnA19 GLY 8 HA2 0.01 0.01 0.47 -0.51 4.01 3.98 1ibnA19 GLY 8 HA3 0.02 0.05 0.32 -0.51 4.01 3.89 1ibnA19 PHE 9 H 0.09 0.52 -0.16 -0.55 8.34 8.23 1ibnA19 PHE 9 HA -0.02 0.03 0.45 -0.75 4.62 4.33 1ibnA19 PHE 9 HB3 -0.19 0.07 0.24 -0.04 3.06 3.14 1ibnA19 PHE 9 HD2 -0.23 0.02 0.00 -0.04 7.28 7.02 1ibnA19 PHE 9 HE2 -0.19 0.01 -0.05 -0.04 7.38 7.11 1ibnA19 PHE 9 HZ 0.22 0.05 -0.07 -0.04 7.32 7.48 1ibnA19 PHE 9 HB2 -0.08 -0.02 0.09 -0.04 3.15 3.10 1ibnA19 ILE 10 H -0.20 0.77 0.04 -0.55 8.25 8.31 1ibnA19 ILE 10 HA -0.29 -0.06 0.45 -0.75 4.18 3.52 1ibnA19 ILE 10 HB -0.21 0.14 0.23 -0.04 1.89 2.01 1ibnA19 ILE 10 HG13 -0.57 0.17 -0.01 -0.04 1.21 0.76 1ibnA19 ILE 10 HG23 0.05 -0.02 -0.06 -0.04 0.93 0.86 1ibnA19 ILE 10 HD13 -0.59 -0.02 -0.02 -0.04 0.88 0.21 1ibnA19 ILE 10 HG12 -1.67 -0.06 0.04 -0.04 1.49 -0.24 1ibnA19 GLU 11 H -0.04 0.53 -0.33 -0.55 8.60 8.22 1ibnA19 GLU 11 HA 0.03 0.01 0.46 -0.75 4.29 4.04 1ibnA19 GLU 11 HB3 0.01 -0.07 0.15 -0.04 1.99 2.04 1ibnA19 GLU 11 HG3 0.01 -0.05 0.02 -0.04 2.34 2.28 1ibnA19 GLU 11 HB2 0.00 0.16 0.16 -0.04 2.09 2.38 1ibnA19 GLU 11 HG2 -0.00 0.10 0.04 -0.04 2.34 2.44 1ibnA19 ASN 12 H -0.04 0.56 -0.47 -0.55 8.53 8.04 1ibnA19 ASN 12 HA 0.02 0.10 0.48 -0.75 4.76 4.60 1ibnA19 ASN 12 HB3 0.06 -0.05 0.20 -0.04 2.79 2.95 1ibnA19 ASN 12 HD21 0.14 -0.07 -0.09 -0.04 7.03 6.97 1ibnA19 ASN 12 HD22 0.06 -0.07 -0.13 -0.04 7.74 7.56 1ibnA19 ASN 12 HB2 0.06 0.09 0.21 -0.04 2.88 3.20 1ibnA19 GLY 13 H 0.01 0.35 -0.74 -0.55 8.43 7.50 1ibnA19 GLY 13 HA2 -0.03 0.00 0.29 -0.51 4.01 3.77 1ibnA19 GLY 13 HA3 -0.02 0.10 0.49 -0.51 4.01 4.06 1ibnA19 TRP 14 H 0.00 0.27 -0.32 -0.55 7.97 7.37 1ibnA19 TRP 14 HA -0.41 0.07 0.22 -0.75 4.62 3.74 1ibnA19 TRP 14 HB3 -0.52 0.15 0.17 -0.04 3.23 2.99 1ibnA19 TRP 14 HD1 -0.16 0.00 -0.11 -0.04 7.22 6.91 1ibnA19 TRP 14 HE1 0.06 0.02 -0.10 -0.04 10.20 10.14 1ibnA19 TRP 14 HE3 -0.18 0.16 0.10 -0.04 7.59 7.63 1ibnA19 TRP 14 HZ2 -0.00 0.00 -0.04 -0.04 7.44 7.37 1ibnA19 TRP 14 HZ3 -0.06 0.01 0.00 -0.04 7.13 7.03 1ibnA19 TRP 14 HH2 -0.02 -0.00 -0.01 -0.04 7.19 7.11 1ibnA19 TRP 14 HB2 -1.66 0.07 -0.16 -0.04 3.23 1.44 1ibnA19 GLU 15 H -0.33 0.15 -0.33 -0.55 8.60 7.55 1ibnA19 GLU 15 HA -1.06 0.04 0.34 -0.75 4.29 2.86 1ibnA19 GLU 15 HB3 -0.28 0.03 0.06 -0.04 1.99 1.76 1ibnA19 GLU 15 HG3 -0.47 -0.01 0.08 -0.04 2.34 1.90 1ibnA19 GLU 15 HB2 -0.54 0.02 0.10 -0.04 2.09 1.62 1ibnA19 GLU 15 HG2 -0.27 0.01 -0.08 -0.04 2.34 1.96 1ibnA19 GLY 16 H -0.17 0.57 -0.20 -0.55 8.43 8.08 1ibnA19 GLY 16 HA2 -0.11 0.01 0.37 -0.51 4.01 3.77 1ibnA19 GLY 16 HA3 -0.07 0.06 0.33 -0.51 4.01 3.81 1ibnA19 MET 17 H -0.10 0.55 -0.37 -0.55 8.47 8.00 1ibnA19 MET 17 HA 0.03 0.14 0.77 -0.75 4.52 4.69 1ibnA19 MET 17 HB3 0.10 -0.02 -0.01 -0.04 2.03 2.06 1ibnA19 MET 17 HG3 0.29 0.19 -0.09 -0.04 2.56 2.92 1ibnA19 MET 17 HE3 0.22 -0.01 -0.01 -0.04 2.10 2.25 1ibnA19 MET 17 HB2 0.13 -0.04 0.09 -0.04 2.15 2.29 1ibnA19 MET 17 HG2 0.42 -0.08 -0.01 -0.04 2.63 2.92 1ibnA19 ILE 18 H -0.16 0.33 -0.12 -0.55 8.25 7.75 1ibnA19 ILE 18 HA 0.04 0.04 0.44 -0.75 4.18 3.94 1ibnA19 ILE 18 HB -0.23 0.10 0.19 -0.04 1.89 1.91 1ibnA19 ILE 18 HG13 -0.65 0.10 0.03 -0.04 1.21 0.66 1ibnA19 ILE 18 HG23 -0.06 -0.02 -0.08 -0.04 0.93 0.74 1ibnA19 ILE 18 HD13 -0.94 -0.02 -0.00 -0.04 0.88 -0.12 1ibnA19 ILE 18 HG12 -0.04 -0.03 -0.03 -0.04 1.49 1.35 1ibnA19 ASP 19 H -0.08 0.16 -0.13 -0.55 8.40 7.80 1ibnA19 ASP 19 HA -0.05 -0.02 0.25 -0.75 4.63 4.06 1ibnA19 ASP 19 HB3 -0.01 0.08 -0.16 -0.04 2.70 2.58 1ibnA19 ASP 19 HB2 -0.02 0.11 -0.09 -0.04 2.71 2.66 1ibnA19 GLY 20 H -0.04 0.23 -0.28 -0.55 8.43 7.79 1ibnA19 GLY 20 HA2 -0.02 0.03 0.18 -0.51 4.01 3.70 1ibnA19 GLY 20 HA3 -0.01 0.19 0.24 -0.51 4.01 3.92