============================================================================= 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 -6.724 -4.870 -4.552 -99.200 -91.000 PHE 9 1.000 -0.050 1.195 4.268 -99.200 -91.000 TRP 14 1.040 4.902 -0.437 -2.270 -99.200 -91.000 TRP6 14 1.020 4.618 -0.489 -4.649 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xooA9 SER 1 HA 0.04 0.06 0.21 -0.75 4.49 4.04 1xooA9 SER 1 HB2 0.08 -0.08 0.12 -0.04 3.95 4.03 1xooA9 SER 1 HB3 0.04 0.14 0.09 -0.04 3.93 4.16 1xooA9 LEU 2 H 0.05 0.18 0.12 -0.55 8.37 8.18 1xooA9 LEU 2 HA 0.02 0.14 0.56 -0.75 4.35 4.32 1xooA9 LEU 2 HB2 0.03 0.03 0.16 -0.04 1.64 1.82 1xooA9 LEU 2 HB3 0.04 0.02 0.05 -0.04 1.64 1.71 1xooA9 LEU 2 HG -0.00 0.03 0.07 -0.04 1.64 1.70 1xooA9 LEU 2 HD13 0.00 0.01 0.02 -0.04 0.93 0.93 1xooA9 LEU 2 HD23 -0.02 -0.00 -0.00 -0.04 0.89 0.82 1xooA9 PHE 3 H 0.18 0.08 -0.16 -0.55 8.34 7.88 1xooA9 PHE 3 HA -0.02 0.09 0.47 -0.75 4.62 4.41 1xooA9 PHE 3 HB2 -0.01 0.01 0.11 -0.04 3.15 3.21 1xooA9 PHE 3 HB3 -0.01 0.04 0.02 -0.04 3.06 3.06 1xooA9 PHE 3 HD2 -0.03 0.00 -0.09 -0.04 7.28 7.13 1xooA9 PHE 3 HE2 -0.04 0.03 0.00 -0.04 7.38 7.32 1xooA9 PHE 3 HZ -0.05 0.03 0.01 -0.04 7.32 7.27 1xooA9 GLY 4 H 0.18 0.05 -0.24 -0.55 8.43 7.87 1xooA9 GLY 4 HA2 0.11 -0.02 0.43 -0.51 4.01 4.03 1xooA9 GLY 4 HA3 0.08 0.21 0.26 -0.51 4.01 4.05 1xooA9 ALA 5 H 0.04 0.54 -0.21 -0.55 8.40 8.22 1xooA9 ALA 5 HA 0.03 0.03 0.35 -0.75 4.34 4.01 1xooA9 ALA 5 HB3 -0.00 0.01 0.10 -0.04 1.41 1.48 1xooA9 ILE 6 H -0.05 0.45 -0.18 -0.55 8.25 7.92 1xooA9 ILE 6 HA 0.03 0.07 0.62 -0.75 4.18 4.13 1xooA9 ILE 6 HB -0.34 0.02 0.28 -0.04 1.89 1.81 1xooA9 ILE 6 HG12 -0.09 -0.01 0.02 -0.04 1.49 1.37 1xooA9 ILE 6 HG13 -0.08 0.07 0.03 -0.04 1.21 1.19 1xooA9 ILE 6 HG23 -0.28 -0.01 -0.02 -0.04 0.93 0.58 1xooA9 ILE 6 HD13 -0.16 -0.03 -0.07 -0.04 0.88 0.58 1xooA9 ALA 7 H -0.23 0.55 0.18 -0.55 8.40 8.35 1xooA9 ALA 7 HA -0.22 -0.03 0.36 -0.75 4.34 3.70 1xooA9 ALA 7 HB3 -0.05 0.01 0.10 -0.04 1.41 1.42 1xooA9 GLY 8 H 0.02 0.52 -0.22 -0.55 8.43 8.21 1xooA9 GLY 8 HA2 0.02 -0.02 0.26 -0.51 4.01 3.77 1xooA9 GLY 8 HA3 0.05 0.13 0.28 -0.51 4.01 3.95 1xooA9 PHE 9 H 0.14 0.50 -0.37 -0.55 8.34 8.05 1xooA9 PHE 9 HA 0.00 0.05 0.64 -0.75 4.62 4.56 1xooA9 PHE 9 HB2 -0.01 -0.05 0.12 -0.04 3.15 3.17 1xooA9 PHE 9 HB3 -0.04 0.36 0.25 -0.04 3.06 3.59 1xooA9 PHE 9 HD2 -0.03 0.04 0.03 -0.04 7.28 7.28 1xooA9 PHE 9 HE2 -0.00 -0.01 -0.06 -0.04 7.38 7.26 1xooA9 PHE 9 HZ 0.03 0.01 -0.08 -0.04 7.32 7.23 1xooA9 ILE 10 H -0.22 0.38 -0.08 -0.55 8.25 7.77 1xooA9 ILE 10 HA -0.67 -0.04 0.45 -0.75 4.18 3.17 1xooA9 ILE 10 HB -0.32 0.11 0.18 -0.04 1.89 1.82 1xooA9 ILE 10 HG12 -0.47 -0.05 0.04 -0.04 1.49 0.97 1xooA9 ILE 10 HG13 -0.50 0.04 -0.03 -0.04 1.21 0.69 1xooA9 ILE 10 HG23 -0.73 -0.01 -0.06 -0.04 0.93 0.09 1xooA9 ILE 10 HD13 -0.36 -0.00 -0.06 -0.04 0.88 0.41 1xooA9 GLU 11 H -0.09 0.82 0.02 -0.55 8.60 8.80 1xooA9 GLU 11 HA 0.10 -0.01 0.24 -0.75 4.29 3.86 1xooA9 GLU 11 HB2 0.01 0.08 0.08 -0.04 2.09 2.21 1xooA9 GLU 11 HB3 0.04 -0.02 0.16 -0.04 1.99 2.13 1xooA9 GLU 11 HG2 0.04 -0.03 -0.00 -0.04 2.34 2.31 1xooA9 GLU 11 HG3 -0.07 0.04 0.05 -0.04 2.34 2.32 1xooA9 ASN 12 H 0.00 0.58 -0.13 -0.55 8.53 8.44 1xooA9 ASN 12 HA 0.02 0.04 0.52 -0.75 4.76 4.59 1xooA9 ASN 12 HB2 -0.01 0.17 -0.12 -0.04 2.88 2.88 1xooA9 ASN 12 HB3 0.02 -0.04 -0.02 -0.04 2.79 2.71 1xooA9 ASN 12 HD21 0.02 0.58 0.16 -0.04 7.03 7.76 1xooA9 ASN 12 HD22 0.03 -0.10 0.06 -0.04 7.74 7.68 1xooA9 GLY 13 H -0.12 0.54 0.21 -0.55 8.43 8.52 1xooA9 GLY 13 HA2 0.00 0.13 0.62 -0.51 4.01 4.25 1xooA9 GLY 13 HA3 -0.02 0.09 0.31 -0.51 4.01 3.88 1xooA9 TRP 14 H 0.00 0.64 0.30 -0.55 7.97 8.37 1xooA9 TRP 14 HA -0.21 0.07 0.42 -0.75 4.62 4.14 1xooA9 TRP 14 HB2 -0.24 -0.08 0.21 -0.04 3.23 3.08 1xooA9 TRP 14 HB3 -0.13 0.03 0.09 -0.04 3.23 3.17 1xooA9 TRP 14 HD1 -0.08 0.00 -0.01 -0.04 7.22 7.09 1xooA9 TRP 14 HE1 -0.03 0.04 -0.03 -0.04 10.20 10.13 1xooA9 TRP 14 HE3 -0.06 0.02 -0.11 -0.04 7.59 7.40 1xooA9 TRP 14 HZ2 -0.02 0.01 -0.02 -0.04 7.44 7.37 1xooA9 TRP 14 HZ3 -0.02 0.01 -0.04 -0.04 7.13 7.03 1xooA9 TRP 14 HH2 -0.01 0.00 -0.02 -0.04 7.19 7.12 1xooA9 GLU 15 H 0.02 0.21 -0.32 -0.55 8.60 7.96 1xooA9 GLU 15 HA -0.46 0.06 0.15 -0.75 4.29 3.28 1xooA9 GLU 15 HB2 -0.10 0.10 0.03 -0.04 2.09 2.08 1xooA9 GLU 15 HB3 -0.19 0.02 0.09 -0.04 1.99 1.87 1xooA9 GLU 15 HG2 -0.52 -0.01 -0.03 -0.04 2.34 1.74 1xooA9 GLU 15 HG3 -0.10 -0.03 -0.03 -0.04 2.34 2.13 1xooA9 GLY 16 H -0.03 0.37 -0.47 -0.55 8.43 7.75 1xooA9 GLY 16 HA2 -0.04 0.10 0.74 -0.51 4.01 4.30 1xooA9 GLY 16 HA3 -0.01 0.04 0.32 -0.51 4.01 3.86 1xooA9 MET 17 H -0.02 0.51 -0.19 -0.55 8.47 8.23 1xooA9 MET 17 HA 0.04 0.13 0.69 -0.75 4.52 4.62 1xooA9 MET 17 HB2 0.14 0.06 0.08 -0.04 2.15 2.38 1xooA9 MET 17 HB3 0.13 -0.03 0.11 -0.04 2.03 2.19 1xooA9 MET 17 HG2 0.07 0.05 -0.28 -0.04 2.63 2.42 1xooA9 MET 17 HG3 0.15 -0.04 -0.10 -0.04 2.56 2.53 1xooA9 MET 17 HE3 0.10 -0.01 -0.01 -0.04 2.10 2.13 1xooA9 ILE 18 H -0.10 0.19 -0.05 -0.55 8.25 7.73 1xooA9 ILE 18 HA -0.01 0.06 0.36 -0.75 4.18 3.83 1xooA9 ILE 18 HB -0.18 0.04 0.10 -0.04 1.89 1.82 1xooA9 ILE 18 HG12 -0.67 0.11 -0.02 -0.04 1.49 0.86 1xooA9 ILE 18 HG13 -0.50 0.04 0.04 -0.04 1.21 0.75 1xooA9 ILE 18 HG23 -0.12 -0.00 -0.09 -0.04 0.93 0.68 1xooA9 ILE 18 HD13 -1.03 -0.01 -0.02 -0.04 0.88 -0.22 1xooA9 ASP 19 H -0.02 0.12 -0.28 -0.55 8.40 7.67 1xooA9 ASP 19 HA 0.00 0.06 0.26 -0.75 4.63 4.20 1xooA9 ASP 19 HB2 0.00 0.05 -0.04 -0.04 2.71 2.68 1xooA9 ASP 19 HB3 0.00 0.01 0.12 -0.04 2.70 2.79 1xooA9 GLY 20 H 0.06 0.28 -1.27 -0.55 8.43 6.96 1xooA9 GLY 20 HA2 0.05 0.05 0.28 -0.51 4.01 3.87 1xooA9 GLY 20 HA3 0.06 0.01 0.15 -0.51 4.01 3.71