============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 0 rings ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fxzA9 LYS 97 HA 0.00 -0.01 0.14 -0.75 4.32 3.69 2fxzA9 LYS 97 HB2 0.00 0.03 0.02 -0.04 1.87 1.88 2fxzA9 LYS 97 HB3 0.00 -0.08 0.01 -0.04 1.79 1.67 2fxzA9 LYS 97 HG2 0.00 -0.05 0.04 -0.04 1.46 1.41 2fxzA9 LYS 97 HG3 0.00 0.04 0.04 -0.04 1.46 1.49 2fxzA9 LYS 97 HD2 0.00 0.03 0.00 -0.04 1.69 1.68 2fxzA9 LYS 97 HD3 0.00 0.01 -0.00 -0.04 1.68 1.65 2fxzA9 LYS 97 HE2 0.00 0.03 -0.01 -0.04 2.99 2.97 2fxzA9 LYS 97 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.89 2fxzA9 MET 98 H 0.00 0.20 0.08 -0.55 8.47 8.20 2fxzA9 MET 98 HA 0.00 0.17 0.65 -0.75 4.52 4.59 2fxzA9 MET 98 HB2 0.00 -0.02 0.01 -0.04 2.15 2.10 2fxzA9 MET 98 HB3 0.00 -0.19 0.07 -0.04 2.03 1.87 2fxzA9 MET 98 HG2 0.00 0.27 0.23 -0.04 2.63 3.08 2fxzA9 MET 98 HG3 0.00 0.04 -0.27 -0.04 2.56 2.28 2fxzA9 MET 98 HE3 0.00 -0.01 0.06 -0.04 2.10 2.11 2fxzA9 VAL 99 H 0.00 0.27 0.15 -0.55 8.24 8.12 2fxzA9 VAL 99 HA 0.00 0.14 0.43 -0.75 4.13 3.94 2fxzA9 VAL 99 HB 0.00 0.06 0.03 -0.04 2.12 2.17 2fxzA9 VAL 99 HG13 0.00 0.03 0.04 -0.04 0.97 1.00 2fxzA9 VAL 99 HG23 0.00 -0.01 0.07 -0.04 0.95 0.98 2fxzA9 ASN 100 H 0.00 0.08 -0.16 -0.55 8.53 7.91 2fxzA9 ASN 100 HA 0.00 0.17 0.52 -0.75 4.76 4.70 2fxzA9 ASN 100 HB2 0.00 0.06 0.02 -0.04 2.88 2.92 2fxzA9 ASN 100 HB3 0.00 0.05 0.07 -0.04 2.79 2.87 2fxzA9 ASN 100 HD21 0.00 0.04 0.03 -0.04 7.03 7.06 2fxzA9 ASN 100 HD22 0.00 0.06 0.02 -0.04 7.74 7.79 2fxzA9 GLU 101 H 0.00 0.07 -0.31 -0.55 8.60 7.81 2fxzA9 GLU 101 HA 0.00 0.12 0.51 -0.75 4.29 4.17 2fxzA9 GLU 101 HB2 0.00 0.06 0.13 -0.04 2.09 2.24 2fxzA9 GLU 101 HB3 0.00 0.05 0.02 -0.04 1.99 2.02 2fxzA9 GLU 101 HG2 0.00 0.03 -0.00 -0.04 2.34 2.32 2fxzA9 GLU 101 HG3 0.00 -0.06 -0.01 -0.04 2.34 2.23 2fxzA9 ALA 102 H 0.00 0.37 -0.23 -0.55 8.40 7.99 2fxzA9 ALA 102 HA 0.00 0.11 0.54 -0.75 4.34 4.24 2fxzA9 ALA 102 HB3 0.00 0.03 0.10 -0.04 1.41 1.50 2fxzA9 LEU 103 H 0.00 0.15 -0.75 -0.55 8.37 7.22 2fxzA9 LEU 103 HA 0.00 0.17 0.84 -0.75 4.35 4.60 2fxzA9 LEU 103 HB2 0.00 0.14 0.15 -0.04 1.64 1.90 2fxzA9 LEU 103 HB3 0.00 0.04 0.01 -0.04 1.64 1.64 2fxzA9 LEU 103 HG 0.00 -0.06 0.11 -0.04 1.64 1.65 2fxzA9 LEU 103 HD13 0.00 0.04 0.00 -0.04 0.93 0.93 2fxzA9 LEU 103 HD23 0.00 0.00 0.00 -0.04 0.89 0.85 2fxzA9 VAL 104 H 0.00 0.28 -0.05 -0.55 8.24 7.92 2fxzA9 VAL 104 HA 0.00 0.02 0.48 -0.75 4.13 3.87 2fxzA9 VAL 104 HB 0.00 0.09 0.07 -0.04 2.12 2.25 2fxzA9 VAL 104 HG13 0.00 0.01 -0.05 -0.04 0.97 0.89 2fxzA9 VAL 104 HG23 0.00 0.04 0.08 -0.04 0.95 1.03 2fxzA9 ARG 105 H 0.00 0.20 -0.31 -0.55 8.46 7.80 2fxzA9 ARG 105 HA 0.00 0.08 0.35 -0.75 4.34 4.01 2fxzA9 ARG 105 HB2 0.00 0.02 0.02 -0.04 1.90 1.90 2fxzA9 ARG 105 HB3 0.00 0.04 0.09 -0.04 1.80 1.89 2fxzA9 ARG 105 HG2 0.00 -0.07 0.08 -0.04 1.67 1.64 2fxzA9 ARG 105 HG3 0.00 -0.18 -0.41 -0.04 1.67 1.04 2fxzA9 ARG 105 HD2 0.00 0.12 0.02 -0.04 3.22 3.33 2fxzA9 ARG 105 HD3 0.00 0.01 -0.39 -0.04 3.22 2.80 2fxzA9 GLN 106 H 0.00 0.03 -0.72 -0.55 8.47 7.23 2fxzA9 GLN 106 HA 0.00 0.29 0.86 -0.75 4.36 4.76 2fxzA9 GLN 106 HB2 0.00 0.00 -0.10 -0.04 2.15 2.01 2fxzA9 GLN 106 HB3 0.00 -0.09 0.13 -0.04 2.02 2.02 2fxzA9 GLN 106 HG2 0.00 0.07 -0.26 -0.04 2.40 2.17 2fxzA9 GLN 106 HG3 0.00 0.00 -0.02 -0.04 2.39 2.34 2fxzA9 GLN 106 HE21 0.00 -0.03 0.02 -0.04 6.97 6.92 2fxzA9 GLN 106 HE22 0.00 -0.03 0.01 -0.04 7.69 7.63 2fxzA9 GLY 107 H 0.00 0.12 0.18 -0.55 8.43 8.18 2fxzA9 GLY 107 HA2 0.00 0.02 0.37 -0.51 4.01 3.89 2fxzA9 GLY 107 HA3 0.00 -0.02 0.39 -0.51 4.01 3.87 2fxzA9 LEU 108 H 0.00 0.14 -0.15 -0.55 8.37 7.82 2fxzA9 LEU 108 HA 0.00 0.14 0.76 -0.75 4.35 4.49 2fxzA9 LEU 108 HB2 0.00 -0.10 0.03 -0.04 1.64 1.53 2fxzA9 LEU 108 HB3 0.00 0.10 0.05 -0.04 1.64 1.74 2fxzA9 LEU 108 HG 0.00 0.01 0.02 -0.04 1.64 1.64 2fxzA9 LEU 108 HD13 0.00 0.00 0.02 -0.04 0.93 0.91 2fxzA9 LEU 108 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.81 2fxzA9 ALA 109 H 0.00 0.01 -0.43 -0.55 8.40 7.43 2fxzA9 ALA 109 HA 0.00 0.01 0.21 -0.75 4.34 3.80 2fxzA9 ALA 109 HB3 0.00 0.00 -0.04 -0.04 1.41 1.33