============================================================================= 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 ============================================================================= 2fxzA10 LYS 97 HA 0.00 0.01 0.21 -0.75 4.32 3.78 2fxzA10 LYS 97 HB2 0.00 0.04 0.06 -0.04 1.87 1.93 2fxzA10 LYS 97 HB3 0.00 -0.18 0.13 -0.04 1.79 1.70 2fxzA10 LYS 97 HG2 0.00 -0.03 -0.22 -0.04 1.46 1.17 2fxzA10 LYS 97 HG3 0.00 0.03 -0.04 -0.04 1.46 1.41 2fxzA10 LYS 97 HD2 0.00 0.02 -0.02 -0.04 1.69 1.65 2fxzA10 LYS 97 HD3 0.00 0.02 0.01 -0.04 1.68 1.67 2fxzA10 LYS 97 HE2 0.00 0.04 0.00 -0.04 2.99 2.99 2fxzA10 LYS 97 HE3 0.00 -0.08 0.02 -0.04 2.99 2.90 2fxzA10 MET 98 H 0.00 0.08 0.08 -0.55 8.47 8.09 2fxzA10 MET 98 HA 0.00 0.16 0.43 -0.75 4.52 4.35 2fxzA10 MET 98 HB2 0.00 0.03 0.15 -0.04 2.15 2.28 2fxzA10 MET 98 HB3 0.00 -0.25 0.21 -0.04 2.03 1.95 2fxzA10 MET 98 HG2 0.00 0.07 0.08 -0.04 2.63 2.74 2fxzA10 MET 98 HG3 0.00 0.06 0.07 -0.04 2.56 2.65 2fxzA10 MET 98 HE3 0.00 -0.01 0.09 -0.04 2.10 2.14 2fxzA10 VAL 99 H 0.00 0.15 0.20 -0.55 8.24 8.04 2fxzA10 VAL 99 HA 0.00 0.24 0.59 -0.75 4.13 4.21 2fxzA10 VAL 99 HB 0.00 -0.02 0.08 -0.04 2.12 2.14 2fxzA10 VAL 99 HG13 0.00 0.02 0.01 -0.04 0.97 0.95 2fxzA10 VAL 99 HG23 0.00 0.03 0.05 -0.04 0.95 0.99 2fxzA10 ASN 100 H 0.00 0.06 0.03 -0.55 8.53 8.08 2fxzA10 ASN 100 HA 0.00 0.16 0.45 -0.75 4.76 4.61 2fxzA10 ASN 100 HB2 0.00 0.02 0.11 -0.04 2.88 2.97 2fxzA10 ASN 100 HB3 0.00 -0.01 0.04 -0.04 2.79 2.78 2fxzA10 ASN 100 HD21 0.00 -0.01 0.05 -0.04 7.03 7.03 2fxzA10 ASN 100 HD22 0.00 0.04 0.03 -0.04 7.74 7.77 2fxzA10 GLU 101 H 0.00 0.02 -0.42 -0.55 8.60 7.65 2fxzA10 GLU 101 HA 0.00 0.17 0.67 -0.75 4.29 4.38 2fxzA10 GLU 101 HB2 0.00 -0.06 0.01 -0.04 2.09 2.01 2fxzA10 GLU 101 HB3 0.00 0.12 -0.05 -0.04 1.99 2.02 2fxzA10 GLU 101 HG2 0.00 -0.02 -0.10 -0.04 2.34 2.18 2fxzA10 GLU 101 HG3 0.00 -0.01 -0.01 -0.04 2.34 2.28 2fxzA10 ALA 102 H 0.00 0.18 -0.36 -0.55 8.40 7.67 2fxzA10 ALA 102 HA 0.00 0.11 0.49 -0.75 4.34 4.19 2fxzA10 ALA 102 HB3 0.00 0.03 0.10 -0.04 1.41 1.50 2fxzA10 LEU 103 H 0.00 0.07 -0.75 -0.55 8.37 7.14 2fxzA10 LEU 103 HA 0.00 0.17 0.81 -0.75 4.35 4.57 2fxzA10 LEU 103 HB2 0.00 0.30 0.12 -0.04 1.64 2.02 2fxzA10 LEU 103 HB3 0.00 0.02 -0.04 -0.04 1.64 1.58 2fxzA10 LEU 103 HG 0.00 -0.06 0.08 -0.04 1.64 1.63 2fxzA10 LEU 103 HD13 0.00 0.01 -0.03 -0.04 0.93 0.87 2fxzA10 LEU 103 HD23 0.00 -0.00 -0.02 -0.04 0.89 0.83 2fxzA10 VAL 104 H 0.00 0.20 -0.16 -0.55 8.24 7.72 2fxzA10 VAL 104 HA 0.00 0.07 0.43 -0.75 4.13 3.88 2fxzA10 VAL 104 HB 0.00 0.10 0.05 -0.04 2.12 2.23 2fxzA10 VAL 104 HG13 0.00 0.01 -0.04 -0.04 0.97 0.90 2fxzA10 VAL 104 HG23 0.00 0.06 0.10 -0.04 0.95 1.07 2fxzA10 ARG 105 H 0.00 0.22 -0.35 -0.55 8.46 7.78 2fxzA10 ARG 105 HA 0.00 0.07 0.35 -0.75 4.34 4.01 2fxzA10 ARG 105 HB2 0.00 0.01 0.00 -0.04 1.90 1.87 2fxzA10 ARG 105 HB3 0.00 0.06 0.07 -0.04 1.80 1.89 2fxzA10 ARG 105 HG2 0.00 -0.02 0.07 -0.04 1.67 1.68 2fxzA10 ARG 105 HG3 0.00 -0.19 -0.40 -0.04 1.67 1.03 2fxzA10 ARG 105 HD2 0.00 0.13 0.03 -0.04 3.22 3.33 2fxzA10 ARG 105 HD3 0.00 -0.02 -0.33 -0.04 3.22 2.83 2fxzA10 GLN 106 H 0.00 0.08 -0.63 -0.55 8.47 7.37 2fxzA10 GLN 106 HA 0.00 0.22 0.87 -0.75 4.36 4.70 2fxzA10 GLN 106 HB2 0.00 -0.00 -0.04 -0.04 2.15 2.06 2fxzA10 GLN 106 HB3 0.00 -0.07 0.15 -0.04 2.02 2.06 2fxzA10 GLN 106 HG2 0.00 0.06 -0.25 -0.04 2.40 2.18 2fxzA10 GLN 106 HG3 0.00 -0.00 -0.01 -0.04 2.39 2.33 2fxzA10 GLN 106 HE21 0.00 0.02 -0.05 -0.04 6.97 6.90 2fxzA10 GLN 106 HE22 0.00 -0.03 -0.02 -0.04 7.69 7.60 2fxzA10 GLY 107 H 0.00 0.18 0.18 -0.55 8.43 8.25 2fxzA10 GLY 107 HA2 0.00 0.01 0.36 -0.51 4.01 3.87 2fxzA10 GLY 107 HA3 0.00 -0.02 0.36 -0.51 4.01 3.84 2fxzA10 LEU 108 H 0.00 0.01 -0.36 -0.55 8.37 7.47 2fxzA10 LEU 108 HA 0.00 0.14 0.85 -0.75 4.35 4.58 2fxzA10 LEU 108 HB2 0.00 -0.09 -0.01 -0.04 1.64 1.50 2fxzA10 LEU 108 HB3 0.00 0.07 0.17 -0.04 1.64 1.83 2fxzA10 LEU 108 HG 0.00 0.01 0.07 -0.04 1.64 1.69 2fxzA10 LEU 108 HD13 0.00 -0.03 -0.01 -0.04 0.93 0.85 2fxzA10 LEU 108 HD23 0.00 0.03 -0.23 -0.04 0.89 0.64 2fxzA10 ALA 109 H 0.00 -0.05 -0.49 -0.55 8.40 7.31 2fxzA10 ALA 109 HA 0.00 0.14 0.68 -0.75 4.34 4.41 2fxzA10 ALA 109 HB3 0.00 -0.04 0.06 -0.04 1.41 1.39