============================================================================= 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 -4.955 -7.726 -3.970 -99.200 -91.000 PHE 9 1.000 1.095 -0.227 2.715 -99.200 -91.000 TRP 14 1.040 4.612 2.299 -3.102 -99.200 -91.000 TRP6 14 1.020 4.705 4.232 -4.515 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ibnA10 GLY 1 H 0.06 0.00 0.08 -0.55 8.43 8.02 1ibnA10 GLY 1 HA2 0.03 0.05 0.16 -0.51 4.01 3.75 1ibnA10 GLY 1 HA3 0.04 -0.03 0.21 -0.51 4.01 3.73 1ibnA10 LEU 2 H 0.05 0.23 0.11 -0.55 8.37 8.21 1ibnA10 LEU 2 HA 0.03 0.10 0.34 -0.75 4.35 4.07 1ibnA10 LEU 2 HB3 0.07 0.00 0.08 -0.04 1.64 1.74 1ibnA10 LEU 2 HG -0.01 -0.03 -0.10 -0.04 1.64 1.46 1ibnA10 LEU 2 HD13 -0.00 0.01 0.04 -0.04 0.93 0.94 1ibnA10 LEU 2 HD23 0.00 0.03 -0.01 -0.04 0.89 0.87 1ibnA10 LEU 2 HB2 0.03 0.06 0.16 -0.04 1.64 1.85 1ibnA10 PHE 3 H 0.19 0.11 -0.21 -0.55 8.34 7.88 1ibnA10 PHE 3 HA 0.01 0.08 0.39 -0.75 4.62 4.34 1ibnA10 PHE 3 HB3 0.00 0.04 -0.02 -0.04 3.06 3.04 1ibnA10 PHE 3 HD2 -0.00 -0.00 -0.07 -0.04 7.28 7.16 1ibnA10 PHE 3 HE2 -0.00 0.03 -0.01 -0.04 7.38 7.36 1ibnA10 PHE 3 HZ -0.00 0.04 -0.01 -0.04 7.32 7.31 1ibnA10 PHE 3 HB2 -0.00 -0.01 0.08 -0.04 3.15 3.18 1ibnA10 GLY 4 H 0.14 0.41 -0.32 -0.55 8.43 8.12 1ibnA10 GLY 4 HA2 0.08 0.06 0.51 -0.51 4.01 4.15 1ibnA10 GLY 4 HA3 0.07 0.12 0.30 -0.51 4.01 3.99 1ibnA10 ALA 5 H 0.03 0.33 -0.12 -0.55 8.40 8.08 1ibnA10 ALA 5 HA 0.02 0.07 0.57 -0.75 4.34 4.24 1ibnA10 ALA 5 HB3 0.01 0.02 0.11 -0.04 1.41 1.52 1ibnA10 ILE 6 H -0.06 0.43 -0.09 -0.55 8.25 7.98 1ibnA10 ILE 6 HA 0.03 0.04 0.48 -0.75 4.18 3.97 1ibnA10 ILE 6 HB -0.39 0.21 0.14 -0.04 1.89 1.81 1ibnA10 ILE 6 HG13 -0.13 0.10 -0.04 -0.04 1.21 1.10 1ibnA10 ILE 6 HG23 -0.11 -0.00 -0.04 -0.04 0.93 0.74 1ibnA10 ILE 6 HD13 -0.23 -0.01 -0.03 -0.04 0.88 0.57 1ibnA10 ILE 6 HG12 -0.13 -0.01 -0.02 -0.04 1.49 1.29 1ibnA10 ALA 7 H -0.06 0.32 -0.34 -0.55 8.40 7.77 1ibnA10 ALA 7 HA -0.07 0.01 0.38 -0.75 4.34 3.91 1ibnA10 ALA 7 HB3 -0.02 0.05 0.11 -0.04 1.41 1.51 1ibnA10 GLY 8 H 0.02 0.23 -0.42 -0.55 8.43 7.71 1ibnA10 GLY 8 HA2 0.01 0.04 0.58 -0.51 4.01 4.13 1ibnA10 GLY 8 HA3 0.04 0.06 0.32 -0.51 4.01 3.92 1ibnA10 PHE 9 H 0.17 0.51 -0.00 -0.55 8.34 8.47 1ibnA10 PHE 9 HA 0.02 0.17 0.37 -0.75 4.62 4.43 1ibnA10 PHE 9 HB3 -0.03 0.07 0.19 -0.04 3.06 3.25 1ibnA10 PHE 9 HD2 0.01 0.11 -0.06 -0.04 7.28 7.30 1ibnA10 PHE 9 HE2 0.06 0.03 -0.12 -0.04 7.38 7.31 1ibnA10 PHE 9 HZ 0.06 0.04 -0.27 -0.04 7.32 7.12 1ibnA10 PHE 9 HB2 -0.00 -0.01 0.08 -0.04 3.15 3.18 1ibnA10 ILE 10 H 0.04 0.72 -0.15 -0.55 8.25 8.31 1ibnA10 ILE 10 HA -0.22 -0.04 0.40 -0.75 4.18 3.56 1ibnA10 ILE 10 HB -0.11 0.16 0.13 -0.04 1.89 2.03 1ibnA10 ILE 10 HG13 -0.04 0.12 -0.16 -0.04 1.21 1.09 1ibnA10 ILE 10 HG23 -0.37 -0.01 -0.04 -0.04 0.93 0.46 1ibnA10 ILE 10 HD13 -0.19 -0.01 -0.03 -0.04 0.88 0.60 1ibnA10 ILE 10 HG12 -0.07 -0.06 -0.01 -0.04 1.49 1.31 1ibnA10 GLU 11 H -0.06 0.50 -0.50 -0.55 8.60 8.00 1ibnA10 GLU 11 HA 0.03 0.08 0.72 -0.75 4.29 4.37 1ibnA10 GLU 11 HB3 0.00 -0.07 0.16 -0.04 1.99 2.04 1ibnA10 GLU 11 HG3 -0.03 -0.04 0.03 -0.04 2.34 2.26 1ibnA10 GLU 11 HB2 -0.01 0.16 0.11 -0.04 2.09 2.30 1ibnA10 GLU 11 HG2 -0.06 0.13 -0.02 -0.04 2.34 2.35 1ibnA10 ASN 12 H -0.12 0.51 -0.39 -0.55 8.53 7.98 1ibnA10 ASN 12 HA -0.01 0.08 0.77 -0.75 4.76 4.84 1ibnA10 ASN 12 HB3 0.04 -0.05 0.09 -0.04 2.79 2.83 1ibnA10 ASN 12 HD21 0.01 0.55 -0.05 -0.04 7.03 7.50 1ibnA10 ASN 12 HD22 0.01 -0.05 -0.08 -0.04 7.74 7.58 1ibnA10 ASN 12 HB2 0.04 0.03 -0.01 -0.04 2.88 2.90 1ibnA10 GLY 13 H -0.10 0.13 0.06 -0.55 8.43 7.97 1ibnA10 GLY 13 HA2 -0.06 -0.02 0.31 -0.51 4.01 3.73 1ibnA10 GLY 13 HA3 -0.00 0.24 0.82 -0.51 4.01 4.57 1ibnA10 TRP 14 H -0.42 0.37 -0.01 -0.55 7.97 7.36 1ibnA10 TRP 14 HA -0.63 0.07 0.30 -0.75 4.62 3.61 1ibnA10 TRP 14 HB3 -0.27 0.01 0.12 -0.04 3.23 3.04 1ibnA10 TRP 14 HD1 -0.05 -0.04 -0.03 -0.04 7.22 7.06 1ibnA10 TRP 14 HE1 -0.02 0.02 -0.06 -0.04 10.20 10.09 1ibnA10 TRP 14 HE3 -0.10 0.07 0.07 -0.04 7.59 7.59 1ibnA10 TRP 14 HZ2 -0.03 -0.01 -0.02 -0.04 7.44 7.35 1ibnA10 TRP 14 HZ3 -0.05 -0.01 0.02 -0.04 7.13 7.05 1ibnA10 TRP 14 HH2 -0.03 -0.01 -0.00 -0.04 7.19 7.10 1ibnA10 TRP 14 HB2 -0.38 0.04 0.17 -0.04 3.23 3.02 1ibnA10 GLU 15 H -0.27 0.07 -0.35 -0.55 8.60 7.50 1ibnA10 GLU 15 HA -0.60 0.08 0.42 -0.75 4.29 3.45 1ibnA10 GLU 15 HB3 -0.20 -0.01 0.07 -0.04 1.99 1.81 1ibnA10 GLU 15 HG3 -0.19 0.02 0.02 -0.04 2.34 2.15 1ibnA10 GLU 15 HB2 -0.39 0.03 0.09 -0.04 2.09 1.78 1ibnA10 GLU 15 HG2 -0.25 -0.01 0.08 -0.04 2.34 2.12 1ibnA10 GLY 16 H -0.05 0.51 -0.21 -0.55 8.43 8.14 1ibnA10 GLY 16 HA2 0.01 0.00 0.40 -0.51 4.01 3.91 1ibnA10 GLY 16 HA3 0.09 0.06 0.31 -0.51 4.01 3.96 1ibnA10 MET 17 H 0.10 0.39 -0.41 -0.55 8.47 8.01 1ibnA10 MET 17 HA 0.14 0.24 0.77 -0.75 4.52 4.91 1ibnA10 MET 17 HB3 0.50 -0.07 0.00 -0.04 2.03 2.41 1ibnA10 MET 17 HG3 0.39 0.07 -0.25 -0.04 2.56 2.73 1ibnA10 MET 17 HE3 0.16 0.00 -0.03 -0.04 2.10 2.19 1ibnA10 MET 17 HB2 0.23 -0.03 0.12 -0.04 2.15 2.43 1ibnA10 MET 17 HG2 0.45 -0.06 0.07 -0.04 2.63 3.05 1ibnA10 ILE 18 H -0.06 0.17 -0.07 -0.55 8.25 7.74 1ibnA10 ILE 18 HA 0.03 0.08 0.75 -0.75 4.18 4.29 1ibnA10 ILE 18 HB -0.28 0.06 0.24 -0.04 1.89 1.87 1ibnA10 ILE 18 HG13 -0.30 0.07 -0.05 -0.04 1.21 0.89 1ibnA10 ILE 18 HG23 -0.10 -0.03 -0.06 -0.04 0.93 0.70 1ibnA10 ILE 18 HD13 -0.42 -0.03 -0.02 -0.04 0.88 0.37 1ibnA10 ILE 18 HG12 0.08 0.01 0.03 -0.04 1.49 1.57 1ibnA10 ASP 19 H -0.05 0.47 0.13 -0.55 8.40 8.40 1ibnA10 ASP 19 HA -0.02 0.01 0.57 -0.75 4.63 4.44 1ibnA10 ASP 19 HB3 0.00 0.09 0.06 -0.04 2.70 2.81 1ibnA10 ASP 19 HB2 -0.03 -0.02 0.11 -0.04 2.71 2.73 1ibnA10 GLY 20 H 0.00 0.04 0.02 -0.55 8.43 7.96 1ibnA10 GLY 20 HA2 0.01 -0.02 0.16 -0.51 4.01 3.65 1ibnA10 GLY 20 HA3 0.02 0.07 0.16 -0.51 4.01 3.75