============================================================================= 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 -5.316 -7.967 -4.131 -99.200 -91.000 PHE 9 1.000 0.913 -0.353 3.115 -99.200 -91.000 TRP 14 1.040 3.595 -0.934 -0.600 -99.200 -91.000 TRP6 14 1.020 3.638 -1.230 -2.980 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ibnA2 GLY 1 H 0.05 0.00 0.08 -0.55 8.43 8.01 1ibnA2 GLY 1 HA2 0.02 0.05 0.16 -0.51 4.01 3.73 1ibnA2 GLY 1 HA3 0.03 -0.03 0.21 -0.51 4.01 3.72 1ibnA2 LEU 2 H 0.03 0.23 0.11 -0.55 8.37 8.20 1ibnA2 LEU 2 HA 0.01 0.10 0.34 -0.75 4.35 4.04 1ibnA2 LEU 2 HB3 0.05 0.00 0.08 -0.04 1.64 1.73 1ibnA2 LEU 2 HG -0.03 -0.04 -0.11 -0.04 1.64 1.43 1ibnA2 LEU 2 HD13 -0.03 0.01 0.03 -0.04 0.93 0.91 1ibnA2 LEU 2 HD23 -0.01 0.03 -0.01 -0.04 0.89 0.85 1ibnA2 LEU 2 HB2 0.02 0.07 0.15 -0.04 1.64 1.84 1ibnA2 PHE 3 H 0.17 0.11 -0.22 -0.55 8.34 7.85 1ibnA2 PHE 3 HA -0.04 0.07 0.37 -0.75 4.62 4.27 1ibnA2 PHE 3 HB3 -0.02 0.04 -0.02 -0.04 3.06 3.01 1ibnA2 PHE 3 HD2 -0.03 0.00 -0.07 -0.04 7.28 7.14 1ibnA2 PHE 3 HE2 -0.03 0.03 -0.01 -0.04 7.38 7.32 1ibnA2 PHE 3 HZ -0.04 0.03 -0.01 -0.04 7.32 7.27 1ibnA2 PHE 3 HB2 -0.02 -0.01 0.07 -0.04 3.15 3.15 1ibnA2 GLY 4 H 0.12 0.42 -0.32 -0.55 8.43 8.10 1ibnA2 GLY 4 HA2 0.04 0.06 0.53 -0.51 4.01 4.13 1ibnA2 GLY 4 HA3 0.04 0.11 0.31 -0.51 4.01 3.96 1ibnA2 ALA 5 H -0.00 0.31 -0.06 -0.55 8.40 8.10 1ibnA2 ALA 5 HA -0.01 0.05 0.48 -0.75 4.34 4.11 1ibnA2 ALA 5 HB3 -0.02 0.02 0.11 -0.04 1.41 1.48 1ibnA2 ILE 6 H -0.10 0.45 -0.14 -0.55 8.25 7.91 1ibnA2 ILE 6 HA -0.02 0.02 0.46 -0.75 4.18 3.88 1ibnA2 ILE 6 HB -0.44 0.23 0.13 -0.04 1.89 1.77 1ibnA2 ILE 6 HG13 -0.15 0.11 -0.09 -0.04 1.21 1.04 1ibnA2 ILE 6 HG23 -0.37 -0.01 -0.04 -0.04 0.93 0.48 1ibnA2 ILE 6 HD13 -0.24 -0.01 -0.04 -0.04 0.88 0.56 1ibnA2 ILE 6 HG12 -0.12 -0.01 -0.02 -0.04 1.49 1.30 1ibnA2 ALA 7 H -0.14 0.38 -0.32 -0.55 8.40 7.77 1ibnA2 ALA 7 HA -0.17 -0.01 0.36 -0.75 4.34 3.77 1ibnA2 ALA 7 HB3 -0.07 0.05 0.12 -0.04 1.41 1.48 1ibnA2 GLY 8 H -0.03 0.27 -0.39 -0.55 8.43 7.74 1ibnA2 GLY 8 HA2 0.01 0.05 0.56 -0.51 4.01 4.12 1ibnA2 GLY 8 HA3 0.02 0.06 0.31 -0.51 4.01 3.89 1ibnA2 PHE 9 H 0.11 0.44 -0.02 -0.55 8.34 8.31 1ibnA2 PHE 9 HA 0.00 0.04 0.43 -0.75 4.62 4.34 1ibnA2 PHE 9 HB3 -0.15 0.08 0.22 -0.04 3.06 3.16 1ibnA2 PHE 9 HD2 -0.12 -0.01 -0.01 -0.04 7.28 7.10 1ibnA2 PHE 9 HE2 0.07 0.03 -0.08 -0.04 7.38 7.35 1ibnA2 PHE 9 HZ 0.27 0.12 -0.12 -0.04 7.32 7.55 1ibnA2 PHE 9 HB2 -0.05 -0.01 0.08 -0.04 3.15 3.13 1ibnA2 ILE 10 H -0.20 0.78 0.02 -0.55 8.25 8.30 1ibnA2 ILE 10 HA -0.07 -0.07 0.45 -0.75 4.18 3.74 1ibnA2 ILE 10 HB -0.17 0.16 0.15 -0.04 1.89 1.99 1ibnA2 ILE 10 HG13 -0.60 0.17 -0.06 -0.04 1.21 0.68 1ibnA2 ILE 10 HG23 0.04 -0.01 -0.05 -0.04 0.93 0.87 1ibnA2 ILE 10 HD13 -0.57 -0.01 -0.04 -0.04 0.88 0.21 1ibnA2 ILE 10 HG12 -1.27 -0.07 0.03 -0.04 1.49 0.14 1ibnA2 GLU 11 H -0.01 0.41 -0.39 -0.55 8.60 8.06 1ibnA2 GLU 11 HA 0.03 0.01 0.40 -0.75 4.29 3.97 1ibnA2 GLU 11 HB3 0.02 -0.06 0.17 -0.04 1.99 2.08 1ibnA2 GLU 11 HG3 0.01 -0.03 0.06 -0.04 2.34 2.34 1ibnA2 GLU 11 HB2 0.02 0.17 0.17 -0.04 2.09 2.40 1ibnA2 GLU 11 HG2 -0.00 0.12 0.10 -0.04 2.34 2.51 1ibnA2 ASN 12 H 0.04 0.55 -0.49 -0.55 8.53 8.08 1ibnA2 ASN 12 HA 0.06 0.13 0.67 -0.75 4.76 4.86 1ibnA2 ASN 12 HB3 0.14 -0.05 0.18 -0.04 2.79 3.02 1ibnA2 ASN 12 HD21 0.14 -0.08 -0.23 -0.04 7.03 6.83 1ibnA2 ASN 12 HD22 0.07 -0.06 -0.12 -0.04 7.74 7.58 1ibnA2 ASN 12 HB2 0.22 0.06 0.17 -0.04 2.88 3.28 1ibnA2 GLY 13 H 0.03 0.22 -0.43 -0.55 8.43 7.71 1ibnA2 GLY 13 HA2 -0.02 0.00 0.30 -0.51 4.01 3.79 1ibnA2 GLY 13 HA3 0.02 0.14 0.62 -0.51 4.01 4.28 1ibnA2 TRP 14 H -0.02 0.33 -0.05 -0.55 7.97 7.69 1ibnA2 TRP 14 HA -0.64 0.07 0.28 -0.75 4.62 3.58 1ibnA2 TRP 14 HB3 -0.46 0.07 0.19 -0.04 3.23 2.99 1ibnA2 TRP 14 HD1 -0.38 0.02 -0.15 -0.04 7.22 6.67 1ibnA2 TRP 14 HE1 -0.01 0.03 -0.10 -0.04 10.20 10.07 1ibnA2 TRP 14 HE3 -0.19 0.04 0.05 -0.04 7.59 7.45 1ibnA2 TRP 14 HZ2 -0.04 0.01 -0.05 -0.04 7.44 7.32 1ibnA2 TRP 14 HZ3 -0.09 0.01 -0.01 -0.04 7.13 7.00 1ibnA2 TRP 14 HH2 -0.05 0.00 -0.02 -0.04 7.19 7.08 1ibnA2 TRP 14 HB2 -1.51 0.06 -0.31 -0.04 3.23 1.43 1ibnA2 GLU 15 H -0.30 0.15 -0.24 -0.55 8.60 7.67 1ibnA2 GLU 15 HA -1.15 0.06 0.21 -0.75 4.29 2.65 1ibnA2 GLU 15 HB3 -0.62 0.00 0.08 -0.04 1.99 1.41 1ibnA2 GLU 15 HG3 -0.19 0.06 -0.13 -0.04 2.34 2.03 1ibnA2 GLU 15 HB2 -0.45 0.03 0.07 -0.04 2.09 1.69 1ibnA2 GLU 15 HG2 -0.18 -0.06 -0.01 -0.04 2.34 2.05 1ibnA2 GLY 16 H -0.17 0.39 -0.35 -0.55 8.43 7.76 1ibnA2 GLY 16 HA2 -0.11 0.09 0.72 -0.51 4.01 4.20 1ibnA2 GLY 16 HA3 -0.07 0.04 0.34 -0.51 4.01 3.81 1ibnA2 MET 17 H -0.02 0.35 0.03 -0.55 8.47 8.28 1ibnA2 MET 17 HA 0.07 0.04 0.39 -0.75 4.52 4.27 1ibnA2 MET 17 HB3 0.42 0.00 0.02 -0.04 2.03 2.43 1ibnA2 MET 17 HG3 0.13 -0.02 0.05 -0.04 2.56 2.67 1ibnA2 MET 17 HE3 0.05 -0.01 0.00 -0.04 2.10 2.10 1ibnA2 MET 17 HB2 0.18 0.04 0.03 -0.04 2.15 2.37 1ibnA2 MET 17 HG2 0.20 0.04 0.12 -0.04 2.63 2.94 1ibnA2 ILE 18 H -0.12 0.19 -0.64 -0.55 8.25 7.13 1ibnA2 ILE 18 HA 0.10 -0.01 0.50 -0.75 4.18 4.03 1ibnA2 ILE 18 HB -0.20 0.18 -0.02 -0.04 1.89 1.80 1ibnA2 ILE 18 HG13 -0.62 0.15 -0.12 -0.04 1.21 0.59 1ibnA2 ILE 18 HG23 -0.05 -0.04 -0.09 -0.04 0.93 0.72 1ibnA2 ILE 18 HD13 -0.78 -0.01 -0.02 -0.04 0.88 0.03 1ibnA2 ILE 18 HG12 0.04 -0.05 -0.02 -0.04 1.49 1.41 1ibnA2 ASP 19 H -0.02 0.52 -0.15 -0.55 8.40 8.21 1ibnA2 ASP 19 HA -0.01 -0.03 0.39 -0.75 4.63 4.23 1ibnA2 ASP 19 HB3 0.00 0.04 0.06 -0.04 2.70 2.76 1ibnA2 ASP 19 HB2 -0.02 0.05 0.16 -0.04 2.71 2.85 1ibnA2 GLY 20 H 0.01 0.07 0.07 -0.55 8.43 8.03 1ibnA2 GLY 20 HA2 0.01 -0.02 0.20 -0.51 4.01 3.70 1ibnA2 GLY 20 HA3 0.02 0.18 0.55 -0.51 4.01 4.26