============================================================================= 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 ============================================================================= 2fxzA5 LYS 97 HA 0.00 0.01 0.21 -0.75 4.32 3.78 2fxzA5 LYS 97 HB2 0.00 -0.01 -0.05 -0.04 1.87 1.77 2fxzA5 LYS 97 HB3 0.00 0.03 0.05 -0.04 1.79 1.83 2fxzA5 LYS 97 HG2 0.00 -0.06 0.09 -0.04 1.46 1.45 2fxzA5 LYS 97 HG3 0.00 -0.04 0.03 -0.04 1.46 1.41 2fxzA5 LYS 97 HD2 0.00 0.03 0.01 -0.04 1.69 1.69 2fxzA5 LYS 97 HD3 0.00 0.02 -0.01 -0.04 1.68 1.64 2fxzA5 LYS 97 HE2 0.00 0.03 -0.01 -0.04 2.99 2.97 2fxzA5 LYS 97 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.90 2fxzA5 MET 98 H 0.00 0.27 0.09 -0.55 8.47 8.28 2fxzA5 MET 98 HA 0.00 0.13 0.55 -0.75 4.52 4.45 2fxzA5 MET 98 HB2 0.00 0.05 -0.27 -0.04 2.15 1.90 2fxzA5 MET 98 HB3 0.00 -0.30 0.00 -0.04 2.03 1.70 2fxzA5 MET 98 HG2 0.00 0.32 0.19 -0.04 2.63 3.10 2fxzA5 MET 98 HG3 0.00 -0.00 0.03 -0.04 2.56 2.55 2fxzA5 MET 98 HE3 0.00 -0.01 0.06 -0.04 2.10 2.11 2fxzA5 VAL 99 H 0.00 0.25 0.16 -0.55 8.24 8.10 2fxzA5 VAL 99 HA 0.00 0.14 0.42 -0.75 4.13 3.93 2fxzA5 VAL 99 HB 0.00 0.00 0.07 -0.04 2.12 2.15 2fxzA5 VAL 99 HG13 0.00 0.02 0.01 -0.04 0.97 0.96 2fxzA5 VAL 99 HG23 0.00 0.03 0.07 -0.04 0.95 1.01 2fxzA5 ASN 100 H 0.00 0.09 -0.20 -0.55 8.53 7.87 2fxzA5 ASN 100 HA 0.00 0.14 0.47 -0.75 4.76 4.62 2fxzA5 ASN 100 HB2 0.00 -0.00 0.03 -0.04 2.88 2.87 2fxzA5 ASN 100 HB3 0.00 0.06 0.02 -0.04 2.79 2.83 2fxzA5 ASN 100 HD21 0.00 0.03 0.00 -0.04 7.03 7.02 2fxzA5 ASN 100 HD22 0.00 0.04 0.01 -0.04 7.74 7.74 2fxzA5 GLU 101 H 0.00 0.13 -0.32 -0.55 8.60 7.87 2fxzA5 GLU 101 HA 0.00 0.08 0.46 -0.75 4.29 4.07 2fxzA5 GLU 101 HB2 0.00 -0.05 0.11 -0.04 2.09 2.11 2fxzA5 GLU 101 HB3 0.00 0.09 -0.01 -0.04 1.99 2.03 2fxzA5 GLU 101 HG2 0.00 0.03 0.02 -0.04 2.34 2.35 2fxzA5 GLU 101 HG3 0.00 -0.02 0.06 -0.04 2.34 2.34 2fxzA5 ALA 102 H 0.00 0.32 -0.32 -0.55 8.40 7.86 2fxzA5 ALA 102 HA 0.00 0.10 0.53 -0.75 4.34 4.22 2fxzA5 ALA 102 HB3 0.00 0.04 0.11 -0.04 1.41 1.52 2fxzA5 LEU 103 H 0.00 0.25 -0.69 -0.55 8.37 7.38 2fxzA5 LEU 103 HA 0.00 0.16 0.84 -0.75 4.35 4.60 2fxzA5 LEU 103 HB2 0.00 0.09 0.17 -0.04 1.64 1.86 2fxzA5 LEU 103 HB3 0.00 0.03 0.03 -0.04 1.64 1.66 2fxzA5 LEU 103 HG 0.00 -0.06 0.10 -0.04 1.64 1.65 2fxzA5 LEU 103 HD13 0.00 0.03 -0.01 -0.04 0.93 0.91 2fxzA5 LEU 103 HD23 0.00 0.00 0.01 -0.04 0.89 0.86 2fxzA5 VAL 104 H 0.00 0.32 0.00 -0.55 8.24 8.01 2fxzA5 VAL 104 HA 0.00 -0.01 0.48 -0.75 4.13 3.85 2fxzA5 VAL 104 HB 0.00 0.10 0.07 -0.04 2.12 2.25 2fxzA5 VAL 104 HG13 0.00 0.01 -0.03 -0.04 0.97 0.91 2fxzA5 VAL 104 HG23 0.00 0.07 0.07 -0.04 0.95 1.06 2fxzA5 ARG 105 H 0.00 0.21 -0.34 -0.55 8.46 7.78 2fxzA5 ARG 105 HA 0.00 0.09 0.36 -0.75 4.34 4.03 2fxzA5 ARG 105 HB2 0.00 0.01 -0.00 -0.04 1.90 1.87 2fxzA5 ARG 105 HB3 0.00 0.05 0.08 -0.04 1.80 1.90 2fxzA5 ARG 105 HG2 0.00 -0.05 0.09 -0.04 1.67 1.67 2fxzA5 ARG 105 HG3 0.00 -0.19 -0.35 -0.04 1.67 1.09 2fxzA5 ARG 105 HD2 0.00 0.10 0.04 -0.04 3.22 3.32 2fxzA5 ARG 105 HD3 0.00 -0.02 -0.27 -0.04 3.22 2.89 2fxzA5 GLN 106 H 0.00 0.08 -0.54 -0.55 8.47 7.47 2fxzA5 GLN 106 HA 0.00 0.19 0.82 -0.75 4.36 4.62 2fxzA5 GLN 106 HB2 0.00 0.01 0.00 -0.04 2.15 2.12 2fxzA5 GLN 106 HB3 0.00 -0.07 0.17 -0.04 2.02 2.08 2fxzA5 GLN 106 HG2 0.00 0.06 -0.23 -0.04 2.40 2.19 2fxzA5 GLN 106 HG3 0.00 0.01 -0.01 -0.04 2.39 2.35 2fxzA5 GLN 106 HE21 0.00 0.02 -0.03 -0.04 6.97 6.92 2fxzA5 GLN 106 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.62 2fxzA5 GLY 107 H 0.00 0.20 0.17 -0.55 8.43 8.26 2fxzA5 GLY 107 HA2 0.00 0.03 0.37 -0.51 4.01 3.90 2fxzA5 GLY 107 HA3 0.00 -0.00 0.37 -0.51 4.01 3.87 2fxzA5 LEU 108 H 0.00 0.12 -0.03 -0.55 8.37 7.91 2fxzA5 LEU 108 HA 0.00 0.08 0.55 -0.75 4.35 4.23 2fxzA5 LEU 108 HB2 0.00 -0.09 0.07 -0.04 1.64 1.58 2fxzA5 LEU 108 HB3 0.00 0.07 0.18 -0.04 1.64 1.85 2fxzA5 LEU 108 HG 0.00 0.02 0.07 -0.04 1.64 1.69 2fxzA5 LEU 108 HD13 0.00 -0.03 -0.00 -0.04 0.93 0.86 2fxzA5 LEU 108 HD23 0.00 0.03 -0.24 -0.04 0.89 0.64 2fxzA5 ALA 109 H 0.00 -0.00 -0.66 -0.55 8.40 7.19 2fxzA5 ALA 109 HA 0.00 0.13 0.67 -0.75 4.34 4.38 2fxzA5 ALA 109 HB3 0.00 -0.03 0.06 -0.04 1.41 1.39