============================================================================= 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 -6.971 -4.972 -4.429 -99.200 -91.000 PHE 9 1.000 0.335 1.708 3.721 -99.200 -91.000 TRP 14 1.040 5.033 -0.382 -2.758 -99.200 -91.000 TRP6 14 1.020 5.252 0.010 -5.112 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xooA12 SER 1 HA 0.04 0.05 0.21 -0.75 4.49 4.03 1xooA12 SER 1 HB2 0.08 -0.08 0.11 -0.04 3.95 4.02 1xooA12 SER 1 HB3 0.04 0.14 0.09 -0.04 3.93 4.15 1xooA12 LEU 2 H 0.05 0.18 0.12 -0.55 8.37 8.18 1xooA12 LEU 2 HA 0.02 0.15 0.56 -0.75 4.35 4.32 1xooA12 LEU 2 HB2 0.03 0.03 0.16 -0.04 1.64 1.82 1xooA12 LEU 2 HB3 0.05 0.02 0.05 -0.04 1.64 1.72 1xooA12 LEU 2 HG 0.00 0.03 0.08 -0.04 1.64 1.71 1xooA12 LEU 2 HD13 0.01 0.02 0.02 -0.04 0.93 0.93 1xooA12 LEU 2 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.82 1xooA12 PHE 3 H 0.18 0.08 -0.15 -0.55 8.34 7.89 1xooA12 PHE 3 HA -0.01 0.09 0.48 -0.75 4.62 4.43 1xooA12 PHE 3 HB2 -0.01 0.01 0.11 -0.04 3.15 3.22 1xooA12 PHE 3 HB3 -0.01 0.04 0.00 -0.04 3.06 3.05 1xooA12 PHE 3 HD2 -0.02 0.01 -0.09 -0.04 7.28 7.14 1xooA12 PHE 3 HE2 -0.04 0.03 -0.00 -0.04 7.38 7.33 1xooA12 PHE 3 HZ -0.05 0.04 0.01 -0.04 7.32 7.28 1xooA12 GLY 4 H 0.18 0.04 -0.27 -0.55 8.43 7.83 1xooA12 GLY 4 HA2 0.10 -0.02 0.43 -0.51 4.01 4.01 1xooA12 GLY 4 HA3 0.08 0.23 0.25 -0.51 4.01 4.05 1xooA12 ALA 5 H 0.04 0.49 -0.21 -0.55 8.40 8.17 1xooA12 ALA 5 HA 0.04 0.04 0.35 -0.75 4.34 4.01 1xooA12 ALA 5 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 1xooA12 ILE 6 H -0.06 0.39 -0.24 -0.55 8.25 7.78 1xooA12 ILE 6 HA -0.00 0.08 0.63 -0.75 4.18 4.14 1xooA12 ILE 6 HB -0.39 0.02 0.29 -0.04 1.89 1.77 1xooA12 ILE 6 HG12 -0.09 -0.00 0.02 -0.04 1.49 1.37 1xooA12 ILE 6 HG13 -0.08 0.06 0.01 -0.04 1.21 1.16 1xooA12 ILE 6 HG23 -0.27 -0.01 -0.01 -0.04 0.93 0.61 1xooA12 ILE 6 HD13 -0.15 -0.03 -0.06 -0.04 0.88 0.60 1xooA12 ALA 7 H -0.28 0.51 0.20 -0.55 8.40 8.29 1xooA12 ALA 7 HA -0.18 -0.02 0.37 -0.75 4.34 3.76 1xooA12 ALA 7 HB3 -0.06 0.01 0.08 -0.04 1.41 1.39 1xooA12 GLY 8 H 0.02 0.48 -0.25 -0.55 8.43 8.13 1xooA12 GLY 8 HA2 0.01 -0.01 0.35 -0.51 4.01 3.85 1xooA12 GLY 8 HA3 0.04 0.12 0.29 -0.51 4.01 3.95 1xooA12 PHE 9 H 0.13 0.46 -0.37 -0.55 8.34 8.01 1xooA12 PHE 9 HA 0.01 0.07 0.79 -0.75 4.62 4.75 1xooA12 PHE 9 HB2 -0.00 -0.02 0.15 -0.04 3.15 3.23 1xooA12 PHE 9 HB3 -0.02 0.34 0.25 -0.04 3.06 3.59 1xooA12 PHE 9 HD2 -0.00 0.04 0.02 -0.04 7.28 7.30 1xooA12 PHE 9 HE2 0.03 0.01 -0.07 -0.04 7.38 7.31 1xooA12 PHE 9 HZ 0.05 0.09 -0.15 -0.04 7.32 7.27 1xooA12 ILE 10 H -0.10 0.47 -0.01 -0.55 8.25 8.06 1xooA12 ILE 10 HA -0.58 -0.05 0.25 -0.75 4.18 3.04 1xooA12 ILE 10 HB -0.19 0.07 0.13 -0.04 1.89 1.86 1xooA12 ILE 10 HG12 -0.16 -0.02 -0.00 -0.04 1.49 1.27 1xooA12 ILE 10 HG13 -0.05 0.01 -0.04 -0.04 1.21 1.09 1xooA12 ILE 10 HG23 -0.54 0.00 -0.06 -0.04 0.93 0.29 1xooA12 ILE 10 HD13 -0.11 -0.00 -0.10 -0.04 0.88 0.63 1xooA12 GLU 11 H -0.11 0.74 -0.06 -0.55 8.60 8.63 1xooA12 GLU 11 HA 0.02 0.00 0.20 -0.75 4.29 3.76 1xooA12 GLU 11 HB2 0.00 -0.04 0.13 -0.04 2.09 2.15 1xooA12 GLU 11 HB3 -0.03 0.01 0.08 -0.04 1.99 2.01 1xooA12 GLU 11 HG2 -0.02 0.07 -0.03 -0.04 2.34 2.32 1xooA12 GLU 11 HG3 -0.00 0.02 -0.20 -0.04 2.34 2.11 1xooA12 ASN 12 H -0.13 0.23 -0.88 -0.55 8.53 7.21 1xooA12 ASN 12 HA -0.00 0.09 0.52 -0.75 4.76 4.61 1xooA12 ASN 12 HB2 -0.03 0.07 0.12 -0.04 2.88 3.00 1xooA12 ASN 12 HB3 -0.01 -0.04 -0.01 -0.04 2.79 2.69 1xooA12 ASN 12 HD21 0.01 0.51 0.05 -0.04 7.03 7.56 1xooA12 ASN 12 HD22 0.01 -0.07 0.02 -0.04 7.74 7.66 1xooA12 GLY 13 H -0.34 0.70 0.22 -0.55 8.43 8.46 1xooA12 GLY 13 HA2 -0.07 0.04 0.22 -0.51 4.01 3.69 1xooA12 GLY 13 HA3 -0.40 0.06 0.27 -0.51 4.01 3.43 1xooA12 TRP 14 H -0.12 0.51 -0.24 -0.55 7.97 7.57 1xooA12 TRP 14 HA -0.19 0.05 0.34 -0.75 4.62 4.07 1xooA12 TRP 14 HB2 -0.21 -0.10 0.15 -0.04 3.23 3.02 1xooA12 TRP 14 HB3 -0.14 0.07 0.07 -0.04 3.23 3.18 1xooA12 TRP 14 HD1 -0.04 0.02 -0.04 -0.04 7.22 7.11 1xooA12 TRP 14 HE1 -0.02 0.03 -0.04 -0.04 10.20 10.13 1xooA12 TRP 14 HE3 -0.06 0.07 -0.08 -0.04 7.59 7.47 1xooA12 TRP 14 HZ2 -0.01 0.00 -0.02 -0.04 7.44 7.36 1xooA12 TRP 14 HZ3 -0.02 0.01 -0.03 -0.04 7.13 7.04 1xooA12 TRP 14 HH2 -0.01 -0.01 -0.02 -0.04 7.19 7.11 1xooA12 GLU 15 H -0.02 0.34 -0.13 -0.55 8.60 8.24 1xooA12 GLU 15 HA -0.57 0.04 0.10 -0.75 4.29 3.12 1xooA12 GLU 15 HB2 -0.13 0.10 0.09 -0.04 2.09 2.11 1xooA12 GLU 15 HB3 -0.24 -0.01 0.08 -0.04 1.99 1.78 1xooA12 GLU 15 HG2 -0.70 -0.03 -0.01 -0.04 2.34 1.56 1xooA12 GLU 15 HG3 -0.13 0.04 0.02 -0.04 2.34 2.23 1xooA12 GLY 16 H -0.05 0.22 -0.46 -0.55 8.43 7.60 1xooA12 GLY 16 HA2 -0.04 0.07 0.56 -0.51 4.01 4.09 1xooA12 GLY 16 HA3 -0.00 0.03 0.28 -0.51 4.01 3.81 1xooA12 MET 17 H -0.02 0.54 -0.35 -0.55 8.47 8.10 1xooA12 MET 17 HA 0.04 0.08 0.68 -0.75 4.52 4.57 1xooA12 MET 17 HB2 0.20 0.07 0.05 -0.04 2.15 2.42 1xooA12 MET 17 HB3 0.13 -0.05 0.14 -0.04 2.03 2.21 1xooA12 MET 17 HG2 0.10 0.10 -0.16 -0.04 2.63 2.63 1xooA12 MET 17 HG3 0.16 0.08 -0.32 -0.04 2.56 2.44 1xooA12 MET 17 HE3 0.16 -0.01 -0.03 -0.04 2.10 2.18 1xooA12 ILE 18 H -0.09 0.23 -0.06 -0.55 8.25 7.78 1xooA12 ILE 18 HA -0.02 0.09 0.47 -0.75 4.18 3.96 1xooA12 ILE 18 HB -0.17 0.06 0.14 -0.04 1.89 1.87 1xooA12 ILE 18 HG12 -0.58 0.12 -0.04 -0.04 1.49 0.94 1xooA12 ILE 18 HG13 -0.51 0.04 0.07 -0.04 1.21 0.77 1xooA12 ILE 18 HG23 -0.12 -0.04 -0.08 -0.04 0.93 0.65 1xooA12 ILE 18 HD13 -1.03 -0.01 -0.03 -0.04 0.88 -0.23 1xooA12 ASP 19 H -0.02 0.11 -0.29 -0.55 8.40 7.65 1xooA12 ASP 19 HA -0.01 0.01 0.19 -0.75 4.63 4.07 1xooA12 ASP 19 HB2 0.03 0.16 -0.31 -0.04 2.71 2.55 1xooA12 ASP 19 HB3 0.02 -0.01 0.08 -0.04 2.70 2.75 1xooA12 GLY 20 H -0.01 0.15 -0.72 -0.55 8.43 7.30 1xooA12 GLY 20 HA2 0.01 0.16 0.42 -0.51 4.01 4.09 1xooA12 GLY 20 HA3 0.01 0.05 0.14 -0.51 4.01 3.71