============================================================================= 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 -7.282 -3.854 -4.810 -99.200 -91.000 PHE 9 1.000 -0.169 1.477 4.124 -99.200 -91.000 TRP 14 1.040 4.957 -0.834 -2.198 -99.200 -91.000 TRP6 14 1.020 4.740 -0.970 -4.580 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xooA13 SER 1 HA 0.04 0.04 0.21 -0.75 4.49 4.02 1xooA13 SER 1 HB2 0.08 -0.10 0.10 -0.04 3.95 4.00 1xooA13 SER 1 HB3 0.04 0.14 0.08 -0.04 3.93 4.15 1xooA13 LEU 2 H 0.06 0.18 0.12 -0.55 8.37 8.18 1xooA13 LEU 2 HA 0.03 0.15 0.52 -0.75 4.35 4.30 1xooA13 LEU 2 HB2 0.04 0.06 0.16 -0.04 1.64 1.85 1xooA13 LEU 2 HB3 0.07 -0.02 0.11 -0.04 1.64 1.76 1xooA13 LEU 2 HG 0.03 -0.00 -0.04 -0.04 1.64 1.58 1xooA13 LEU 2 HD13 0.00 0.00 0.06 -0.04 0.93 0.95 1xooA13 LEU 2 HD23 0.02 0.02 0.02 -0.04 0.89 0.91 1xooA13 PHE 3 H 0.19 0.11 -0.13 -0.55 8.34 7.95 1xooA13 PHE 3 HA -0.01 0.05 0.44 -0.75 4.62 4.35 1xooA13 PHE 3 HB2 -0.01 0.02 0.12 -0.04 3.15 3.24 1xooA13 PHE 3 HB3 -0.01 0.06 0.01 -0.04 3.06 3.08 1xooA13 PHE 3 HD2 -0.02 0.02 -0.05 -0.04 7.28 7.19 1xooA13 PHE 3 HE2 -0.03 0.05 -0.01 -0.04 7.38 7.35 1xooA13 PHE 3 HZ -0.04 0.05 0.01 -0.04 7.32 7.29 1xooA13 GLY 4 H 0.17 0.06 -0.32 -0.55 8.43 7.80 1xooA13 GLY 4 HA2 0.08 -0.03 0.41 -0.51 4.01 3.96 1xooA13 GLY 4 HA3 0.07 0.23 0.24 -0.51 4.01 4.04 1xooA13 ALA 5 H 0.03 0.28 -0.37 -0.55 8.40 7.80 1xooA13 ALA 5 HA 0.03 0.10 0.57 -0.75 4.34 4.29 1xooA13 ALA 5 HB3 -0.00 0.01 0.09 -0.04 1.41 1.47 1xooA13 ILE 6 H -0.07 0.36 -0.11 -0.55 8.25 7.89 1xooA13 ILE 6 HA -0.02 0.14 0.64 -0.75 4.18 4.19 1xooA13 ILE 6 HB -0.28 -0.08 0.28 -0.04 1.89 1.77 1xooA13 ILE 6 HG12 -0.06 0.02 -0.01 -0.04 1.49 1.40 1xooA13 ILE 6 HG13 -0.05 0.05 -0.06 -0.04 1.21 1.12 1xooA13 ILE 6 HG23 -0.20 0.01 0.01 -0.04 0.93 0.70 1xooA13 ILE 6 HD13 -0.04 -0.03 -0.11 -0.04 0.88 0.66 1xooA13 ALA 7 H -0.49 0.21 0.23 -0.55 8.40 7.80 1xooA13 ALA 7 HA -0.32 0.02 0.41 -0.75 4.34 3.70 1xooA13 ALA 7 HB3 -0.64 0.02 0.10 -0.04 1.41 0.84 1xooA13 GLY 8 H -0.11 0.48 -0.13 -0.55 8.43 8.13 1xooA13 GLY 8 HA2 0.00 -0.00 0.31 -0.51 4.01 3.81 1xooA13 GLY 8 HA3 0.03 0.10 0.34 -0.51 4.01 3.97 1xooA13 PHE 9 H 0.10 0.22 -0.66 -0.55 8.34 7.44 1xooA13 PHE 9 HA -0.00 0.06 0.67 -0.75 4.62 4.60 1xooA13 PHE 9 HB2 -0.02 -0.01 0.10 -0.04 3.15 3.18 1xooA13 PHE 9 HB3 -0.05 0.31 0.09 -0.04 3.06 3.37 1xooA13 PHE 9 HD2 -0.02 0.04 0.03 -0.04 7.28 7.28 1xooA13 PHE 9 HE2 0.01 -0.00 -0.05 -0.04 7.38 7.29 1xooA13 PHE 9 HZ 0.03 0.05 -0.10 -0.04 7.32 7.25 1xooA13 ILE 10 H -0.18 0.43 -0.06 -0.55 8.25 7.88 1xooA13 ILE 10 HA -0.66 -0.03 0.29 -0.75 4.18 3.03 1xooA13 ILE 10 HB -0.29 0.08 0.22 -0.04 1.89 1.86 1xooA13 ILE 10 HG12 -0.31 -0.03 0.01 -0.04 1.49 1.11 1xooA13 ILE 10 HG13 -0.18 0.05 -0.01 -0.04 1.21 1.04 1xooA13 ILE 10 HG23 -0.68 -0.01 -0.06 -0.04 0.93 0.15 1xooA13 ILE 10 HD13 -0.30 -0.01 -0.07 -0.04 0.88 0.46 1xooA13 GLU 11 H -0.11 0.77 -0.06 -0.55 8.60 8.65 1xooA13 GLU 11 HA 0.11 -0.00 0.15 -0.75 4.29 3.79 1xooA13 GLU 11 HB2 0.00 0.08 0.04 -0.04 2.09 2.17 1xooA13 GLU 11 HB3 0.04 -0.02 0.14 -0.04 1.99 2.11 1xooA13 GLU 11 HG2 -0.06 0.09 0.03 -0.04 2.34 2.36 1xooA13 GLU 11 HG3 0.02 -0.05 -0.03 -0.04 2.34 2.24 1xooA13 ASN 12 H -0.11 0.18 -1.11 -0.55 8.53 6.95 1xooA13 ASN 12 HA -0.00 0.07 0.45 -0.75 4.76 4.51 1xooA13 ASN 12 HB2 -0.01 0.09 0.14 -0.04 2.88 3.05 1xooA13 ASN 12 HB3 0.00 -0.05 0.01 -0.04 2.79 2.70 1xooA13 ASN 12 HD21 0.01 0.52 0.13 -0.04 7.03 7.65 1xooA13 ASN 12 HD22 0.02 -0.08 0.03 -0.04 7.74 7.66 1xooA13 GLY 13 H -0.30 0.74 0.25 -0.55 8.43 8.57 1xooA13 GLY 13 HA2 -0.05 0.04 0.31 -0.51 4.01 3.81 1xooA13 GLY 13 HA3 -0.32 0.06 0.29 -0.51 4.01 3.53 1xooA13 TRP 14 H -0.08 0.66 -0.04 -0.55 7.97 7.96 1xooA13 TRP 14 HA -0.20 0.05 0.33 -0.75 4.62 4.06 1xooA13 TRP 14 HB2 -0.22 -0.11 0.14 -0.04 3.23 2.99 1xooA13 TRP 14 HB3 -0.14 0.04 0.03 -0.04 3.23 3.12 1xooA13 TRP 14 HD1 -0.06 0.02 -0.03 -0.04 7.22 7.10 1xooA13 TRP 14 HE1 -0.03 0.04 -0.05 -0.04 10.20 10.13 1xooA13 TRP 14 HE3 -0.07 0.04 -0.13 -0.04 7.59 7.39 1xooA13 TRP 14 HZ2 -0.02 0.01 -0.03 -0.04 7.44 7.36 1xooA13 TRP 14 HZ3 -0.03 0.00 -0.05 -0.04 7.13 7.02 1xooA13 TRP 14 HH2 -0.02 -0.00 -0.03 -0.04 7.19 7.10 1xooA13 GLU 15 H -0.01 0.30 -0.19 -0.55 8.60 8.15 1xooA13 GLU 15 HA -0.41 0.05 0.12 -0.75 4.29 3.29 1xooA13 GLU 15 HB2 -0.10 0.09 0.09 -0.04 2.09 2.14 1xooA13 GLU 15 HB3 -0.17 -0.01 0.06 -0.04 1.99 1.83 1xooA13 GLU 15 HG2 -0.39 -0.03 -0.01 -0.04 2.34 1.88 1xooA13 GLU 15 HG3 -0.11 0.05 0.01 -0.04 2.34 2.25 1xooA13 GLY 16 H -0.03 0.23 -0.33 -0.55 8.43 7.76 1xooA13 GLY 16 HA2 -0.03 0.04 0.46 -0.51 4.01 3.98 1xooA13 GLY 16 HA3 0.00 0.05 0.30 -0.51 4.01 3.85 1xooA13 MET 17 H -0.00 0.49 -0.54 -0.55 8.47 7.87 1xooA13 MET 17 HA 0.05 0.09 0.69 -0.75 4.52 4.60 1xooA13 MET 17 HB2 0.17 0.09 0.05 -0.04 2.15 2.42 1xooA13 MET 17 HB3 0.14 -0.05 0.14 -0.04 2.03 2.21 1xooA13 MET 17 HG2 0.10 -0.02 -0.49 -0.04 2.63 2.19 1xooA13 MET 17 HG3 0.21 -0.00 -0.09 -0.04 2.56 2.64 1xooA13 MET 17 HE3 0.05 0.04 0.09 -0.04 2.10 2.24 1xooA13 ILE 18 H -0.08 0.29 -0.00 -0.55 8.25 7.91 1xooA13 ILE 18 HA -0.01 0.11 0.60 -0.75 4.18 4.13 1xooA13 ILE 18 HB -0.16 0.05 0.18 -0.04 1.89 1.92 1xooA13 ILE 18 HG12 -0.46 0.13 0.01 -0.04 1.49 1.13 1xooA13 ILE 18 HG13 -0.46 -0.01 0.07 -0.04 1.21 0.77 1xooA13 ILE 18 HG23 -0.13 -0.06 -0.04 -0.04 0.93 0.65 1xooA13 ILE 18 HD13 -1.07 -0.01 -0.05 -0.04 0.88 -0.30 1xooA13 ASP 19 H -0.03 0.13 -0.13 -0.55 8.40 7.83 1xooA13 ASP 19 HA -0.01 0.01 0.21 -0.75 4.63 4.09 1xooA13 ASP 19 HB2 0.02 0.15 -0.35 -0.04 2.71 2.49 1xooA13 ASP 19 HB3 0.01 -0.01 0.10 -0.04 2.70 2.76 1xooA13 GLY 20 H -0.03 0.03 -0.84 -0.55 8.43 7.05 1xooA13 GLY 20 HA2 -0.00 0.18 0.42 -0.51 4.01 4.10 1xooA13 GLY 20 HA3 -0.01 0.05 0.09 -0.51 4.01 3.63