============================================================================= 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 -7.145 -4.898 -4.461 -99.200 -91.000 PHE 9 1.000 -0.320 0.972 3.744 -99.200 -91.000 TRP 14 1.040 4.976 -0.599 -2.530 -99.200 -91.000 TRP6 14 1.020 5.094 -0.204 -4.890 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xooA11 SER 1 HA 0.04 0.05 0.21 -0.75 4.49 4.04 1xooA11 SER 1 HB2 0.08 -0.08 0.11 -0.04 3.95 4.02 1xooA11 SER 1 HB3 0.04 0.14 0.08 -0.04 3.93 4.15 1xooA11 LEU 2 H 0.06 0.18 0.12 -0.55 8.37 8.18 1xooA11 LEU 2 HA 0.03 0.14 0.53 -0.75 4.35 4.30 1xooA11 LEU 2 HB2 0.04 0.03 0.15 -0.04 1.64 1.82 1xooA11 LEU 2 HB3 0.05 0.01 0.04 -0.04 1.64 1.71 1xooA11 LEU 2 HG 0.01 0.03 0.07 -0.04 1.64 1.71 1xooA11 LEU 2 HD13 0.01 0.01 0.02 -0.04 0.93 0.93 1xooA11 LEU 2 HD23 -0.00 0.00 -0.03 -0.04 0.89 0.82 1xooA11 PHE 3 H 0.19 0.08 -0.17 -0.55 8.34 7.88 1xooA11 PHE 3 HA -0.00 0.09 0.46 -0.75 4.62 4.41 1xooA11 PHE 3 HB2 -0.01 0.01 0.10 -0.04 3.15 3.22 1xooA11 PHE 3 HB3 -0.01 0.04 0.01 -0.04 3.06 3.06 1xooA11 PHE 3 HD2 -0.02 0.01 -0.09 -0.04 7.28 7.14 1xooA11 PHE 3 HE2 -0.04 0.03 0.00 -0.04 7.38 7.33 1xooA11 PHE 3 HZ -0.05 0.04 0.01 -0.04 7.32 7.27 1xooA11 GLY 4 H 0.19 0.06 -0.26 -0.55 8.43 7.87 1xooA11 GLY 4 HA2 0.11 -0.03 0.43 -0.51 4.01 4.01 1xooA11 GLY 4 HA3 0.08 0.23 0.26 -0.51 4.01 4.07 1xooA11 ALA 5 H 0.05 0.50 -0.21 -0.55 8.40 8.19 1xooA11 ALA 5 HA 0.05 0.04 0.34 -0.75 4.34 4.01 1xooA11 ALA 5 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 1xooA11 ILE 6 H -0.03 0.29 -0.40 -0.55 8.25 7.56 1xooA11 ILE 6 HA 0.13 0.12 0.75 -0.75 4.18 4.42 1xooA11 ILE 6 HB -0.34 0.02 0.28 -0.04 1.89 1.81 1xooA11 ILE 6 HG12 -0.04 0.00 0.00 -0.04 1.49 1.42 1xooA11 ILE 6 HG13 -0.04 0.08 -0.07 -0.04 1.21 1.13 1xooA11 ILE 6 HG23 -0.24 -0.01 0.00 -0.04 0.93 0.64 1xooA11 ILE 6 HD13 -0.12 -0.03 -0.06 -0.04 0.88 0.62 1xooA11 ALA 7 H -0.28 0.46 0.22 -0.55 8.40 8.26 1xooA11 ALA 7 HA -0.25 -0.01 0.37 -0.75 4.34 3.70 1xooA11 ALA 7 HB3 -0.10 0.01 0.09 -0.04 1.41 1.37 1xooA11 GLY 8 H 0.01 0.44 -0.19 -0.55 8.43 8.15 1xooA11 GLY 8 HA2 0.01 -0.00 0.37 -0.51 4.01 3.88 1xooA11 GLY 8 HA3 0.05 0.10 0.30 -0.51 4.01 3.95 1xooA11 PHE 9 H 0.11 0.45 -0.40 -0.55 8.34 7.95 1xooA11 PHE 9 HA 0.01 0.09 0.78 -0.75 4.62 4.74 1xooA11 PHE 9 HB2 -0.00 -0.05 0.12 -0.04 3.15 3.18 1xooA11 PHE 9 HB3 -0.02 0.32 0.15 -0.04 3.06 3.46 1xooA11 PHE 9 HD2 -0.01 0.03 0.06 -0.04 7.28 7.32 1xooA11 PHE 9 HE2 0.01 -0.01 -0.06 -0.04 7.38 7.28 1xooA11 PHE 9 HZ 0.04 0.03 -0.10 -0.04 7.32 7.25 1xooA11 ILE 10 H -0.36 0.48 0.00 -0.55 8.25 7.82 1xooA11 ILE 10 HA -0.76 -0.03 0.28 -0.75 4.18 2.92 1xooA11 ILE 10 HB -0.38 0.06 0.12 -0.04 1.89 1.65 1xooA11 ILE 10 HG12 -0.46 -0.02 -0.01 -0.04 1.49 0.96 1xooA11 ILE 10 HG13 -0.91 0.04 -0.05 -0.04 1.21 0.25 1xooA11 ILE 10 HG23 -0.66 -0.00 -0.06 -0.04 0.93 0.17 1xooA11 ILE 10 HD13 -0.30 -0.01 -0.09 -0.04 0.88 0.44 1xooA11 GLU 11 H -0.12 0.72 -0.05 -0.55 8.60 8.60 1xooA11 GLU 11 HA 0.05 0.00 0.18 -0.75 4.29 3.77 1xooA11 GLU 11 HB2 0.02 -0.03 0.13 -0.04 2.09 2.17 1xooA11 GLU 11 HB3 -0.03 0.02 0.09 -0.04 1.99 2.03 1xooA11 GLU 11 HG2 -0.00 0.05 -0.04 -0.04 2.34 2.31 1xooA11 GLU 11 HG3 0.02 0.02 -0.20 -0.04 2.34 2.14 1xooA11 ASN 12 H -0.03 0.19 -0.98 -0.55 8.53 7.17 1xooA11 ASN 12 HA 0.05 0.09 0.50 -0.75 4.76 4.64 1xooA11 ASN 12 HB2 0.06 0.06 0.10 -0.04 2.88 3.06 1xooA11 ASN 12 HB3 0.06 -0.04 -0.01 -0.04 2.79 2.76 1xooA11 ASN 12 HD21 0.04 0.51 0.07 -0.04 7.03 7.61 1xooA11 ASN 12 HD22 0.03 -0.07 0.02 -0.04 7.74 7.69 1xooA11 GLY 13 H -0.02 0.70 0.22 -0.55 8.43 8.79 1xooA11 GLY 13 HA2 0.10 0.03 0.24 -0.51 4.01 3.87 1xooA11 GLY 13 HA3 0.18 0.06 0.27 -0.51 4.01 4.01 1xooA11 TRP 14 H 0.03 0.55 -0.18 -0.55 7.97 7.83 1xooA11 TRP 14 HA -0.19 0.06 0.39 -0.75 4.62 4.13 1xooA11 TRP 14 HB2 -0.26 -0.11 0.14 -0.04 3.23 2.96 1xooA11 TRP 14 HB3 -0.14 0.05 0.08 -0.04 3.23 3.18 1xooA11 TRP 14 HD1 -0.09 0.02 -0.04 -0.04 7.22 7.07 1xooA11 TRP 14 HE1 -0.04 0.02 -0.04 -0.04 10.20 10.10 1xooA11 TRP 14 HE3 -0.07 0.05 -0.09 -0.04 7.59 7.44 1xooA11 TRP 14 HZ2 -0.03 0.00 -0.03 -0.04 7.44 7.35 1xooA11 TRP 14 HZ3 -0.03 0.01 -0.04 -0.04 7.13 7.03 1xooA11 TRP 14 HH2 -0.02 -0.00 -0.02 -0.04 7.19 7.10 1xooA11 GLU 15 H 0.04 0.31 -0.10 -0.55 8.60 8.30 1xooA11 GLU 15 HA -0.59 0.05 0.05 -0.75 4.29 3.04 1xooA11 GLU 15 HB2 -0.11 0.11 0.10 -0.04 2.09 2.15 1xooA11 GLU 15 HB3 -0.24 -0.00 0.07 -0.04 1.99 1.78 1xooA11 GLU 15 HG2 -0.79 -0.02 -0.01 -0.04 2.34 1.48 1xooA11 GLU 15 HG3 -0.10 0.01 0.01 -0.04 2.34 2.21 1xooA11 GLY 16 H -0.03 0.21 -0.37 -0.55 8.43 7.70 1xooA11 GLY 16 HA2 -0.05 0.06 0.52 -0.51 4.01 4.04 1xooA11 GLY 16 HA3 -0.00 0.04 0.27 -0.51 4.01 3.81 1xooA11 MET 17 H -0.04 0.53 -0.40 -0.55 8.47 8.01 1xooA11 MET 17 HA 0.01 0.08 0.70 -0.75 4.52 4.56 1xooA11 MET 17 HB2 0.11 0.13 0.08 -0.04 2.15 2.43 1xooA11 MET 17 HB3 0.09 -0.06 0.16 -0.04 2.03 2.17 1xooA11 MET 17 HG2 0.05 0.08 -0.11 -0.04 2.63 2.61 1xooA11 MET 17 HG3 0.09 0.01 -0.33 -0.04 2.56 2.29 1xooA11 MET 17 HE3 0.33 0.00 -0.03 -0.04 2.10 2.36 1xooA11 ILE 18 H -0.12 0.25 -0.06 -0.55 8.25 7.78 1xooA11 ILE 18 HA -0.07 0.10 0.49 -0.75 4.18 3.95 1xooA11 ILE 18 HB -0.19 0.06 0.13 -0.04 1.89 1.85 1xooA11 ILE 18 HG12 -0.55 0.10 -0.05 -0.04 1.49 0.96 1xooA11 ILE 18 HG13 -0.54 0.02 0.07 -0.04 1.21 0.72 1xooA11 ILE 18 HG23 -0.15 -0.05 -0.05 -0.04 0.93 0.64 1xooA11 ILE 18 HD13 -1.16 -0.01 -0.05 -0.04 0.88 -0.39 1xooA11 ASP 19 H -0.04 0.11 -0.29 -0.55 8.40 7.63 1xooA11 ASP 19 HA -0.02 0.01 0.19 -0.75 4.63 4.06 1xooA11 ASP 19 HB2 0.01 0.15 -0.32 -0.04 2.71 2.51 1xooA11 ASP 19 HB3 0.01 -0.02 0.09 -0.04 2.70 2.74 1xooA11 GLY 20 H -0.03 0.10 -0.81 -0.55 8.43 7.14 1xooA11 GLY 20 HA2 -0.01 0.18 0.58 -0.51 4.01 4.26 1xooA11 GLY 20 HA3 -0.01 0.08 0.11 -0.51 4.01 3.68