============================================================================= 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 -7.281 -4.866 -4.450 -99.200 -91.000 PHE 9 1.000 0.387 1.060 3.935 -99.200 -91.000 TRP 14 1.040 4.820 -0.706 -2.884 -99.200 -91.000 TRP6 14 1.020 5.023 -0.080 -5.186 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xooA16 SER 1 HA 0.04 0.05 0.21 -0.75 4.49 4.04 1xooA16 SER 1 HB2 0.08 -0.07 0.12 -0.04 3.95 4.03 1xooA16 SER 1 HB3 0.04 0.14 0.09 -0.04 3.93 4.15 1xooA16 LEU 2 H 0.05 0.19 0.12 -0.55 8.37 8.19 1xooA16 LEU 2 HA 0.02 0.14 0.55 -0.75 4.35 4.31 1xooA16 LEU 2 HB2 0.03 0.04 0.16 -0.04 1.64 1.83 1xooA16 LEU 2 HB3 0.05 0.01 0.07 -0.04 1.64 1.73 1xooA16 LEU 2 HG -0.00 0.02 0.09 -0.04 1.64 1.72 1xooA16 LEU 2 HD13 0.01 0.02 0.02 -0.04 0.93 0.94 1xooA16 LEU 2 HD23 -0.02 -0.00 -0.04 -0.04 0.89 0.79 1xooA16 PHE 3 H 0.18 0.08 -0.16 -0.55 8.34 7.88 1xooA16 PHE 3 HA -0.01 0.09 0.48 -0.75 4.62 4.43 1xooA16 PHE 3 HB2 -0.01 0.01 0.10 -0.04 3.15 3.21 1xooA16 PHE 3 HB3 -0.01 0.05 -0.00 -0.04 3.06 3.05 1xooA16 PHE 3 HD2 -0.02 0.00 -0.09 -0.04 7.28 7.13 1xooA16 PHE 3 HE2 -0.04 0.03 -0.00 -0.04 7.38 7.33 1xooA16 PHE 3 HZ -0.04 0.04 0.00 -0.04 7.32 7.27 1xooA16 GLY 4 H 0.18 0.04 -0.27 -0.55 8.43 7.83 1xooA16 GLY 4 HA2 0.11 -0.01 0.43 -0.51 4.01 4.02 1xooA16 GLY 4 HA3 0.08 0.22 0.25 -0.51 4.01 4.05 1xooA16 ALA 5 H 0.04 0.48 -0.23 -0.55 8.40 8.15 1xooA16 ALA 5 HA 0.04 0.04 0.39 -0.75 4.34 4.05 1xooA16 ALA 5 HB3 0.00 0.02 0.11 -0.04 1.41 1.50 1xooA16 ILE 6 H -0.05 0.48 -0.10 -0.55 8.25 8.03 1xooA16 ILE 6 HA -0.00 0.05 0.54 -0.75 4.18 4.02 1xooA16 ILE 6 HB -0.38 0.02 0.28 -0.04 1.89 1.77 1xooA16 ILE 6 HG12 -0.10 -0.01 0.03 -0.04 1.49 1.37 1xooA16 ILE 6 HG13 -0.09 0.09 0.07 -0.04 1.21 1.24 1xooA16 ILE 6 HG23 -0.27 -0.01 -0.03 -0.04 0.93 0.58 1xooA16 ILE 6 HD13 -0.18 -0.03 -0.05 -0.04 0.88 0.58 1xooA16 ALA 7 H -0.20 0.57 0.15 -0.55 8.40 8.37 1xooA16 ALA 7 HA -0.14 -0.03 0.41 -0.75 4.34 3.82 1xooA16 ALA 7 HB3 0.02 0.01 0.07 -0.04 1.41 1.47 1xooA16 GLY 8 H 0.03 0.55 -0.29 -0.55 8.43 8.18 1xooA16 GLY 8 HA2 0.01 -0.03 0.32 -0.51 4.01 3.81 1xooA16 GLY 8 HA3 0.04 0.14 0.28 -0.51 4.01 3.97 1xooA16 PHE 9 H 0.15 0.49 -0.29 -0.55 8.34 8.13 1xooA16 PHE 9 HA 0.01 0.04 0.72 -0.75 4.62 4.64 1xooA16 PHE 9 HB2 -0.00 -0.03 0.16 -0.04 3.15 3.24 1xooA16 PHE 9 HB3 -0.02 0.31 0.29 -0.04 3.06 3.60 1xooA16 PHE 9 HD2 -0.00 0.03 0.01 -0.04 7.28 7.28 1xooA16 PHE 9 HE2 0.03 0.00 -0.07 -0.04 7.38 7.30 1xooA16 PHE 9 HZ 0.05 0.09 -0.14 -0.04 7.32 7.27 1xooA16 ILE 10 H -0.09 0.46 -0.05 -0.55 8.25 8.02 1xooA16 ILE 10 HA -0.56 -0.06 0.28 -0.75 4.18 3.10 1xooA16 ILE 10 HB -0.18 0.10 0.17 -0.04 1.89 1.94 1xooA16 ILE 10 HG12 -0.16 -0.04 0.01 -0.04 1.49 1.27 1xooA16 ILE 10 HG13 -0.04 0.01 -0.03 -0.04 1.21 1.11 1xooA16 ILE 10 HG23 -0.56 -0.00 -0.05 -0.04 0.93 0.28 1xooA16 ILE 10 HD13 -0.12 -0.00 -0.09 -0.04 0.88 0.63 1xooA16 GLU 11 H -0.11 0.76 -0.07 -0.55 8.60 8.64 1xooA16 GLU 11 HA 0.00 -0.02 0.18 -0.75 4.29 3.70 1xooA16 GLU 11 HB2 -0.02 0.11 0.06 -0.04 2.09 2.20 1xooA16 GLU 11 HB3 -0.00 -0.03 0.11 -0.04 1.99 2.03 1xooA16 GLU 11 HG2 -0.07 0.08 0.02 -0.04 2.34 2.32 1xooA16 GLU 11 HG3 -0.02 -0.04 -0.05 -0.04 2.34 2.19 1xooA16 ASN 12 H -0.13 0.23 -0.91 -0.55 8.53 7.18 1xooA16 ASN 12 HA 0.00 0.08 0.51 -0.75 4.76 4.60 1xooA16 ASN 12 HB2 -0.02 0.07 0.15 -0.04 2.88 3.03 1xooA16 ASN 12 HB3 -0.01 -0.05 0.01 -0.04 2.79 2.70 1xooA16 ASN 12 HD21 0.01 0.55 0.18 -0.04 7.03 7.73 1xooA16 ASN 12 HD22 0.01 -0.08 0.04 -0.04 7.74 7.67 1xooA16 GLY 13 H -0.33 0.72 0.24 -0.55 8.43 8.52 1xooA16 GLY 13 HA2 -0.06 0.04 0.25 -0.51 4.01 3.72 1xooA16 GLY 13 HA3 -0.36 0.06 0.28 -0.51 4.01 3.48 1xooA16 TRP 14 H -0.11 0.55 -0.19 -0.55 7.97 7.66 1xooA16 TRP 14 HA -0.19 0.04 0.42 -0.75 4.62 4.14 1xooA16 TRP 14 HB2 -0.21 -0.10 0.17 -0.04 3.23 3.05 1xooA16 TRP 14 HB3 -0.14 0.07 0.09 -0.04 3.23 3.21 1xooA16 TRP 14 HD1 -0.04 -0.01 0.01 -0.04 7.22 7.13 1xooA16 TRP 14 HE1 -0.02 0.01 -0.04 -0.04 10.20 10.11 1xooA16 TRP 14 HE3 -0.06 0.07 -0.07 -0.04 7.59 7.48 1xooA16 TRP 14 HZ2 -0.01 0.00 -0.03 -0.04 7.44 7.36 1xooA16 TRP 14 HZ3 -0.02 0.01 -0.03 -0.04 7.13 7.04 1xooA16 TRP 14 HH2 -0.01 -0.00 -0.02 -0.04 7.19 7.11 1xooA16 GLU 15 H 0.01 0.36 -0.09 -0.55 8.60 8.33 1xooA16 GLU 15 HA -0.55 0.05 0.19 -0.75 4.29 3.23 1xooA16 GLU 15 HB2 -0.12 0.11 0.11 -0.04 2.09 2.15 1xooA16 GLU 15 HB3 -0.23 0.00 0.09 -0.04 1.99 1.81 1xooA16 GLU 15 HG2 -0.73 -0.02 -0.00 -0.04 2.34 1.55 1xooA16 GLU 15 HG3 -0.06 0.04 0.03 -0.04 2.34 2.31 1xooA16 GLY 16 H -0.05 0.20 -0.43 -0.55 8.43 7.60 1xooA16 GLY 16 HA2 -0.04 0.06 0.52 -0.51 4.01 4.05 1xooA16 GLY 16 HA3 -0.00 0.05 0.28 -0.51 4.01 3.82 1xooA16 MET 17 H -0.04 0.40 -0.47 -0.55 8.47 7.83 1xooA16 MET 17 HA 0.03 0.13 0.42 -0.75 4.52 4.34 1xooA16 MET 17 HB2 0.14 0.09 0.09 -0.04 2.15 2.43 1xooA16 MET 17 HB3 0.10 -0.06 0.11 -0.04 2.03 2.14 1xooA16 MET 17 HG2 0.16 0.09 -0.35 -0.04 2.63 2.48 1xooA16 MET 17 HG3 0.27 -0.06 -0.04 -0.04 2.56 2.69 1xooA16 MET 17 HE3 0.13 0.01 -0.02 -0.04 2.10 2.17 1xooA16 ILE 18 H -0.14 0.19 0.03 -0.55 8.25 7.78 1xooA16 ILE 18 HA -0.09 0.09 0.55 -0.75 4.18 3.97 1xooA16 ILE 18 HB -0.38 0.12 0.23 -0.04 1.89 1.82 1xooA16 ILE 18 HG12 -0.37 0.08 -0.05 -0.04 1.49 1.12 1xooA16 ILE 18 HG13 -1.40 -0.07 -0.12 -0.04 1.21 -0.42 1xooA16 ILE 18 HG23 -0.29 -0.01 -0.03 -0.04 0.93 0.56 1xooA16 ILE 18 HD13 -0.12 -0.01 0.01 -0.04 0.88 0.72 1xooA16 ASP 19 H -0.08 0.18 -0.21 -0.55 8.40 7.74 1xooA16 ASP 19 HA -0.06 0.07 0.39 -0.75 4.63 4.28 1xooA16 ASP 19 HB2 -0.04 -0.01 0.13 -0.04 2.71 2.75 1xooA16 ASP 19 HB3 -0.07 0.02 0.10 -0.04 2.70 2.71 1xooA16 GLY 20 H -0.03 0.25 -1.38 -0.55 8.43 6.72 1xooA16 GLY 20 HA2 -0.01 0.08 0.18 -0.51 4.01 3.75 1xooA16 GLY 20 HA3 -0.00 0.11 0.07 -0.51 4.01 3.69