============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 3 1.000 11.426 -4.382 9.081 -99.200 -91.000 PHE 9 1.000 11.097 2.452 -3.994 -99.200 -91.000 TRP 14 1.040 17.117 0.222 -8.650 -99.200 -91.000 TRP6 14 1.020 15.592 -1.514 -9.282 -99.200 -91.000 TRP 21 1.040 19.741 -6.996 -0.231 -99.200 -91.000 TRP6 21 1.020 17.987 -8.241 0.826 -99.200 -91.000 TYR 22 0.840 24.532 -5.121 -1.396 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kxaA9 GLY 1 HA2 -0.53 0.20 0.20 -0.51 4.01 3.37 2kxaA9 GLY 1 HA3 -0.21 -0.15 0.26 -0.51 4.01 3.40 2kxaA9 LEU 2 H -0.14 0.14 0.12 -0.55 8.37 7.94 2kxaA9 LEU 2 HA 0.11 0.13 0.44 -0.75 4.35 4.28 2kxaA9 LEU 2 HB2 -0.11 0.05 0.13 -0.04 1.64 1.67 2kxaA9 LEU 2 HB3 -0.55 -0.05 0.15 -0.04 1.64 1.15 2kxaA9 LEU 2 HG -0.39 -0.02 -0.26 -0.04 1.64 0.93 2kxaA9 LEU 2 HD13 -0.05 0.00 0.04 -0.04 0.93 0.88 2kxaA9 LEU 2 HD23 -0.29 0.01 -0.00 -0.04 0.89 0.56 2kxaA9 PHE 3 H -0.24 0.13 -0.01 -0.55 8.34 7.66 2kxaA9 PHE 3 HA 0.03 0.07 0.46 -0.75 4.62 4.42 2kxaA9 PHE 3 HB2 0.00 0.03 0.08 -0.04 3.15 3.22 2kxaA9 PHE 3 HB3 0.01 0.04 0.00 -0.04 3.06 3.07 2kxaA9 PHE 3 HD2 0.00 0.02 0.04 -0.04 7.28 7.30 2kxaA9 PHE 3 HE2 0.00 0.03 0.01 -0.04 7.38 7.38 2kxaA9 PHE 3 HZ 0.00 0.02 0.01 -0.04 7.32 7.31 2kxaA9 GLY 4 H 0.14 0.17 -0.27 -0.55 8.43 7.92 2kxaA9 GLY 4 HA2 0.09 -0.02 0.33 -0.51 4.01 3.90 2kxaA9 GLY 4 HA3 0.07 0.32 0.26 -0.51 4.01 4.14 2kxaA9 ALA 5 H 0.09 0.37 -0.68 -0.55 8.40 7.64 2kxaA9 ALA 5 HA 0.09 0.05 0.45 -0.75 4.34 4.18 2kxaA9 ALA 5 HB3 0.10 0.06 0.07 -0.04 1.41 1.61 2kxaA9 ILE 6 H 0.07 0.45 -0.07 -0.55 8.25 8.15 2kxaA9 ILE 6 HA 0.10 0.03 0.41 -0.75 4.18 3.97 2kxaA9 ILE 6 HB 0.13 0.06 0.20 -0.04 1.89 2.25 2kxaA9 ILE 6 HG12 0.01 -0.04 0.04 -0.04 1.49 1.46 2kxaA9 ILE 6 HG13 0.01 0.22 0.15 -0.04 1.21 1.55 2kxaA9 ILE 6 HG23 0.11 -0.01 -0.08 -0.04 0.93 0.91 2kxaA9 ILE 6 HD13 0.04 -0.03 -0.02 -0.04 0.88 0.82 2kxaA9 ALA 7 H 0.12 0.64 -0.04 -0.55 8.40 8.57 2kxaA9 ALA 7 HA 0.08 0.03 0.40 -0.75 4.34 4.10 2kxaA9 ALA 7 HB3 0.07 0.01 0.03 -0.04 1.41 1.48 2kxaA9 GLY 8 H 0.09 0.57 -0.26 -0.55 8.43 8.29 2kxaA9 GLY 8 HA2 0.05 -0.03 0.38 -0.51 4.01 3.89 2kxaA9 GLY 8 HA3 0.08 0.24 0.25 -0.51 4.01 4.06 2kxaA9 PHE 9 H 0.19 0.56 -0.46 -0.55 8.34 8.07 2kxaA9 PHE 9 HA -0.01 0.19 0.29 -0.75 4.62 4.34 2kxaA9 PHE 9 HB2 -0.07 0.01 0.09 -0.04 3.15 3.14 2kxaA9 PHE 9 HB3 -0.01 0.19 0.18 -0.04 3.06 3.37 2kxaA9 PHE 9 HD2 -0.02 0.09 -0.24 -0.04 7.28 7.07 2kxaA9 PHE 9 HE2 0.08 -0.06 -0.08 -0.04 7.38 7.28 2kxaA9 PHE 9 HZ 0.07 -0.01 -0.04 -0.04 7.32 7.30 2kxaA9 ILE 10 H 0.06 0.45 -0.22 -0.55 8.25 8.00 2kxaA9 ILE 10 HA -0.34 0.00 0.42 -0.75 4.18 3.51 2kxaA9 ILE 10 HB 0.00 0.12 0.10 -0.04 1.89 2.07 2kxaA9 ILE 10 HG12 0.03 -0.06 0.03 -0.04 1.49 1.45 2kxaA9 ILE 10 HG13 0.14 0.18 0.10 -0.04 1.21 1.59 2kxaA9 ILE 10 HG23 -0.04 -0.02 -0.01 -0.04 0.93 0.82 2kxaA9 ILE 10 HD13 0.07 -0.03 -0.03 -0.04 0.88 0.84 2kxaA9 GLU 11 H -0.03 0.31 -0.43 -0.55 8.60 7.90 2kxaA9 GLU 11 HA -0.04 0.10 0.71 -0.75 4.29 4.31 2kxaA9 GLU 11 HB2 0.01 0.04 0.16 -0.04 2.09 2.26 2kxaA9 GLU 11 HB3 0.00 -0.05 -0.02 -0.04 1.99 1.88 2kxaA9 GLU 11 HG2 -0.00 0.04 -0.05 -0.04 2.34 2.29 2kxaA9 GLU 11 HG3 0.01 -0.05 -0.04 -0.04 2.34 2.22 2kxaA9 GLY 12 H -0.01 0.88 0.14 -0.55 8.43 8.90 2kxaA9 GLY 12 HA2 0.01 0.17 0.78 -0.51 4.01 4.46 2kxaA9 GLY 12 HA3 0.03 -0.06 0.36 -0.51 4.01 3.84 2kxaA9 GLY 13 H -0.15 0.26 -0.39 -0.55 8.43 7.61 2kxaA9 GLY 13 HA2 -0.45 0.24 0.38 -0.51 4.01 3.66 2kxaA9 GLY 13 HA3 0.01 -0.08 0.37 -0.51 4.01 3.79 2kxaA9 TRP 14 H 0.40 0.14 0.21 -0.55 7.97 8.16 2kxaA9 TRP 14 HA 0.28 0.07 0.41 -0.75 4.62 4.63 2kxaA9 TRP 14 HB2 0.14 0.04 0.18 -0.04 3.23 3.54 2kxaA9 TRP 14 HB3 0.09 -0.06 0.22 -0.04 3.23 3.43 2kxaA9 TRP 14 HD1 0.06 -0.00 -0.28 -0.04 7.22 6.96 2kxaA9 TRP 14 HE1 0.03 0.02 -0.06 -0.04 10.20 10.14 2kxaA9 TRP 14 HE3 0.03 -0.00 0.03 -0.04 7.59 7.61 2kxaA9 TRP 14 HZ2 -0.03 0.01 -0.02 -0.04 7.44 7.36 2kxaA9 TRP 14 HZ3 -0.06 0.01 -0.00 -0.04 7.13 7.04 2kxaA9 TRP 14 HH2 -0.06 0.01 -0.01 -0.04 7.19 7.09 2kxaA9 THR 15 H 0.41 0.12 0.05 -0.55 8.28 8.31 2kxaA9 THR 15 HA 0.31 -0.00 0.38 -0.75 4.39 4.32 2kxaA9 THR 15 HB 0.14 0.15 0.07 -0.04 4.32 4.64 2kxaA9 THR 15 HG23 0.13 -0.01 0.01 -0.04 1.22 1.32 2kxaA9 GLY 16 H 0.13 0.73 -0.63 -0.55 8.43 8.12 2kxaA9 GLY 16 HA2 0.08 -0.04 0.37 -0.51 4.01 3.91 2kxaA9 GLY 16 HA3 0.07 0.15 0.10 -0.51 4.01 3.81 2kxaA9 MET 17 H 0.08 0.60 -0.21 -0.55 8.47 8.39 2kxaA9 MET 17 HA 0.05 0.10 0.42 -0.75 4.52 4.33 2kxaA9 MET 17 HB2 0.01 0.01 0.12 -0.04 2.15 2.24 2kxaA9 MET 17 HB3 -0.46 0.04 0.11 -0.04 2.03 1.68 2kxaA9 MET 17 HG2 -0.26 -0.05 -0.09 -0.04 2.63 2.19 2kxaA9 MET 17 HG3 -0.13 0.07 0.00 -0.04 2.56 2.46 2kxaA9 MET 17 HE3 -0.76 -0.00 -0.06 -0.04 2.10 1.24 2kxaA9 ILE 18 H -0.09 0.42 -0.24 -0.55 8.25 7.80 2kxaA9 ILE 18 HA 0.02 0.03 0.40 -0.75 4.18 3.87 2kxaA9 ILE 18 HB 0.13 0.16 0.14 -0.04 1.89 2.29 2kxaA9 ILE 18 HG12 -0.32 0.08 0.01 -0.04 1.49 1.22 2kxaA9 ILE 18 HG13 0.21 -0.04 -0.01 -0.04 1.21 1.32 2kxaA9 ILE 18 HG23 0.30 -0.02 -0.07 -0.04 0.93 1.10 2kxaA9 ILE 18 HD13 0.02 -0.01 -0.02 -0.04 0.88 0.84 2kxaA9 ASP 19 H 0.12 0.48 -0.13 -0.55 8.40 8.32 2kxaA9 ASP 19 HA 0.20 -0.02 0.39 -0.75 4.63 4.45 2kxaA9 ASP 19 HB2 0.10 0.02 0.10 -0.04 2.71 2.90 2kxaA9 ASP 19 HB3 0.09 0.13 0.11 -0.04 2.70 2.98 2kxaA9 GLY 20 H 0.10 0.56 -0.26 -0.55 8.43 8.28 2kxaA9 GLY 20 HA2 0.07 -0.01 0.28 -0.51 4.01 3.84 2kxaA9 GLY 20 HA3 0.09 0.17 -0.16 -0.51 4.01 3.60 2kxaA9 TRP 21 H 0.21 0.42 -0.32 -0.55 7.97 7.73 2kxaA9 TRP 21 HA -0.12 0.11 0.39 -0.75 4.62 4.24 2kxaA9 TRP 21 HB2 -0.20 -0.00 0.11 -0.04 3.23 3.09 2kxaA9 TRP 21 HB3 -0.27 0.12 0.17 -0.04 3.23 3.21 2kxaA9 TRP 21 HD1 -1.01 -0.00 -0.11 -0.04 7.22 6.06 2kxaA9 TRP 21 HE1 -0.30 -0.03 -0.05 -0.04 10.20 9.77 2kxaA9 TRP 21 HE3 -0.16 0.11 -0.12 -0.04 7.59 7.38 2kxaA9 TRP 21 HZ2 -0.12 -0.01 -0.02 -0.04 7.44 7.25 2kxaA9 TRP 21 HZ3 -0.14 -0.08 -0.10 -0.04 7.13 6.77 2kxaA9 TRP 21 HH2 -0.11 -0.03 -0.02 -0.04 7.19 6.99 2kxaA9 TYR 22 H 0.17 0.41 -0.14 -0.55 8.29 8.18 2kxaA9 TYR 22 HA -0.20 0.07 0.52 -0.75 4.56 4.19 2kxaA9 TYR 22 HB2 0.04 0.10 0.16 -0.04 3.06 3.33 2kxaA9 TYR 22 HB3 -0.00 -0.15 0.04 -0.04 2.98 2.82 2kxaA9 TYR 22 HD2 0.07 0.09 0.01 -0.04 7.15 7.28 2kxaA9 TYR 22 HE2 0.12 -0.03 -0.01 -0.04 6.85 6.89 2kxaA9 GLY 23 H 0.08 0.56 -0.19 -0.55 8.43 8.33 2kxaA9 GLY 23 HA2 0.02 0.01 0.30 -0.51 4.01 3.83 2kxaA9 GLY 23 HA3 -0.03 0.09 0.39 -0.51 4.01 3.95 2kxaA9 SER 24 H 0.11 -0.04 -0.79 -0.55 8.46 7.20 2kxaA9 SER 24 HA 0.02 0.10 0.28 -0.75 4.49 4.14 2kxaA9 SER 24 HB2 0.00 -0.06 0.03 -0.04 3.95 3.88 2kxaA9 SER 24 HB3 0.01 0.16 -0.18 -0.04 3.93 3.88