============================================================================= 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 ============================================================================= 2fxzA13 LYS 97 HA 0.00 -0.01 0.22 -0.75 4.32 3.77 2fxzA13 LYS 97 HB2 0.00 0.03 0.06 -0.04 1.87 1.92 2fxzA13 LYS 97 HB3 0.00 -0.10 0.13 -0.04 1.79 1.79 2fxzA13 LYS 97 HG2 0.00 -0.11 -0.14 -0.04 1.46 1.17 2fxzA13 LYS 97 HG3 0.00 0.02 -0.08 -0.04 1.46 1.36 2fxzA13 LYS 97 HD2 0.00 -0.00 -0.04 -0.04 1.69 1.61 2fxzA13 LYS 97 HD3 0.00 0.03 -0.01 -0.04 1.68 1.67 2fxzA13 LYS 97 HE2 0.00 0.04 -0.02 -0.04 2.99 2.97 2fxzA13 LYS 97 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.92 2fxzA13 MET 98 H 0.00 0.28 0.16 -0.55 8.47 8.37 2fxzA13 MET 98 HA 0.00 0.16 0.46 -0.75 4.52 4.39 2fxzA13 MET 98 HB2 0.00 -0.01 -0.18 -0.04 2.15 1.92 2fxzA13 MET 98 HB3 0.00 -0.35 0.17 -0.04 2.03 1.81 2fxzA13 MET 98 HG2 0.00 0.10 0.31 -0.04 2.63 3.00 2fxzA13 MET 98 HG3 0.00 0.13 -0.07 -0.04 2.56 2.57 2fxzA13 MET 98 HE3 0.00 -0.04 0.12 -0.04 2.10 2.14 2fxzA13 VAL 99 H 0.00 0.12 0.22 -0.55 8.24 8.02 2fxzA13 VAL 99 HA 0.00 0.28 0.93 -0.75 4.13 4.59 2fxzA13 VAL 99 HB 0.00 -0.00 0.08 -0.04 2.12 2.15 2fxzA13 VAL 99 HG13 0.00 0.02 -0.00 -0.04 0.97 0.95 2fxzA13 VAL 99 HG23 0.00 0.04 -0.08 -0.04 0.95 0.87 2fxzA13 ASN 100 H 0.00 0.05 0.17 -0.55 8.53 8.21 2fxzA13 ASN 100 HA 0.00 0.17 0.49 -0.75 4.76 4.67 2fxzA13 ASN 100 HB2 0.00 0.01 0.16 -0.04 2.88 3.01 2fxzA13 ASN 100 HB3 0.00 0.05 0.00 -0.04 2.79 2.80 2fxzA13 ASN 100 HD21 0.00 0.00 0.03 -0.04 7.03 7.02 2fxzA13 ASN 100 HD22 0.00 0.05 0.01 -0.04 7.74 7.76 2fxzA13 GLU 101 H 0.00 0.05 -0.26 -0.55 8.60 7.85 2fxzA13 GLU 101 HA 0.00 0.13 0.42 -0.75 4.29 4.08 2fxzA13 GLU 101 HB2 0.00 0.04 -0.08 -0.04 2.09 2.01 2fxzA13 GLU 101 HB3 0.00 0.08 -0.01 -0.04 1.99 2.02 2fxzA13 GLU 101 HG2 0.00 -0.01 -0.04 -0.04 2.34 2.25 2fxzA13 GLU 101 HG3 0.00 -0.03 -0.06 -0.04 2.34 2.21 2fxzA13 ALA 102 H 0.00 0.13 -0.55 -0.55 8.40 7.43 2fxzA13 ALA 102 HA 0.00 0.12 0.50 -0.75 4.34 4.21 2fxzA13 ALA 102 HB3 0.00 0.06 0.10 -0.04 1.41 1.53 2fxzA13 LEU 103 H 0.00 0.22 -0.70 -0.55 8.37 7.34 2fxzA13 LEU 103 HA 0.00 0.16 0.84 -0.75 4.35 4.60 2fxzA13 LEU 103 HB2 0.00 0.07 0.15 -0.04 1.64 1.81 2fxzA13 LEU 103 HB3 0.00 0.04 0.02 -0.04 1.64 1.65 2fxzA13 LEU 103 HG 0.00 -0.05 0.10 -0.04 1.64 1.65 2fxzA13 LEU 103 HD13 0.00 0.02 -0.03 -0.04 0.93 0.88 2fxzA13 LEU 103 HD23 0.00 0.00 -0.00 -0.04 0.89 0.85 2fxzA13 VAL 104 H 0.00 0.30 -0.01 -0.55 8.24 7.98 2fxzA13 VAL 104 HA 0.00 0.04 0.47 -0.75 4.13 3.88 2fxzA13 VAL 104 HB 0.00 0.09 0.05 -0.04 2.12 2.22 2fxzA13 VAL 104 HG13 0.00 0.01 -0.03 -0.04 0.97 0.90 2fxzA13 VAL 104 HG23 0.00 0.07 0.06 -0.04 0.95 1.04 2fxzA13 ARG 105 H 0.00 0.20 -0.33 -0.55 8.46 7.78 2fxzA13 ARG 105 HA 0.00 0.08 0.35 -0.75 4.34 4.01 2fxzA13 ARG 105 HB2 0.00 0.01 0.02 -0.04 1.90 1.89 2fxzA13 ARG 105 HB3 0.00 0.04 0.08 -0.04 1.80 1.88 2fxzA13 ARG 105 HG2 0.00 -0.06 0.07 -0.04 1.67 1.64 2fxzA13 ARG 105 HG3 0.00 -0.18 -0.41 -0.04 1.67 1.04 2fxzA13 ARG 105 HD2 0.00 0.13 0.02 -0.04 3.22 3.33 2fxzA13 ARG 105 HD3 0.00 -0.00 -0.38 -0.04 3.22 2.79 2fxzA13 GLN 106 H 0.00 0.05 -0.70 -0.55 8.47 7.27 2fxzA13 GLN 106 HA 0.00 0.22 0.87 -0.75 4.36 4.70 2fxzA13 GLN 106 HB2 0.00 0.00 -0.10 -0.04 2.15 2.01 2fxzA13 GLN 106 HB3 0.00 -0.08 0.14 -0.04 2.02 2.03 2fxzA13 GLN 106 HG2 0.00 0.07 -0.26 -0.04 2.40 2.17 2fxzA13 GLN 106 HG3 0.00 -0.00 -0.02 -0.04 2.39 2.33 2fxzA13 GLN 106 HE21 0.00 0.00 -0.02 -0.04 6.97 6.91 2fxzA13 GLN 106 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.62 2fxzA13 GLY 107 H 0.00 0.10 0.19 -0.55 8.43 8.17 2fxzA13 GLY 107 HA2 0.00 0.01 0.37 -0.51 4.01 3.88 2fxzA13 GLY 107 HA3 0.00 -0.03 0.38 -0.51 4.01 3.85 2fxzA13 LEU 108 H 0.00 0.12 -0.15 -0.55 8.37 7.79 2fxzA13 LEU 108 HA 0.00 0.13 0.76 -0.75 4.35 4.49 2fxzA13 LEU 108 HB2 0.00 -0.11 0.02 -0.04 1.64 1.50 2fxzA13 LEU 108 HB3 0.00 0.08 0.06 -0.04 1.64 1.74 2fxzA13 LEU 108 HG 0.00 0.02 0.02 -0.04 1.64 1.63 2fxzA13 LEU 108 HD13 0.00 0.00 0.02 -0.04 0.93 0.91 2fxzA13 LEU 108 HD23 0.00 -0.03 -0.02 -0.04 0.89 0.80 2fxzA13 ALA 109 H 0.00 -0.07 -0.44 -0.55 8.40 7.34 2fxzA13 ALA 109 HA 0.00 0.01 0.21 -0.75 4.34 3.80 2fxzA13 ALA 109 HB3 0.00 0.00 -0.04 -0.04 1.41 1.33