============================================================================= 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 ============================================================================= 2fxzA15 LYS 97 HA 0.00 -0.10 0.21 -0.75 4.32 3.67 2fxzA15 LYS 97 HB2 0.00 -0.01 -0.10 -0.04 1.87 1.72 2fxzA15 LYS 97 HB3 0.00 0.02 0.03 -0.04 1.79 1.80 2fxzA15 LYS 97 HG2 0.00 -0.01 0.08 -0.04 1.46 1.49 2fxzA15 LYS 97 HG3 0.00 -0.01 -0.05 -0.04 1.46 1.35 2fxzA15 LYS 97 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 2fxzA15 LYS 97 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 2fxzA15 LYS 97 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 2fxzA15 LYS 97 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 2fxzA15 MET 98 H 0.00 0.10 0.10 -0.55 8.47 8.12 2fxzA15 MET 98 HA 0.00 0.28 0.92 -0.75 4.52 4.96 2fxzA15 MET 98 HB2 0.00 0.05 0.16 -0.04 2.15 2.31 2fxzA15 MET 98 HB3 0.00 -0.26 0.08 -0.04 2.03 1.81 2fxzA15 MET 98 HG2 0.00 0.16 -0.05 -0.04 2.63 2.70 2fxzA15 MET 98 HG3 0.00 0.06 0.01 -0.04 2.56 2.59 2fxzA15 MET 98 HE3 0.00 -0.03 0.02 -0.04 2.10 2.05 2fxzA15 VAL 99 H 0.00 0.26 0.19 -0.55 8.24 8.14 2fxzA15 VAL 99 HA 0.00 0.15 0.38 -0.75 4.13 3.91 2fxzA15 VAL 99 HB 0.00 0.06 0.02 -0.04 2.12 2.16 2fxzA15 VAL 99 HG13 0.00 0.04 0.05 -0.04 0.97 1.01 2fxzA15 VAL 99 HG23 0.00 -0.02 0.08 -0.04 0.95 0.97 2fxzA15 ASN 100 H 0.00 0.06 -0.17 -0.55 8.53 7.87 2fxzA15 ASN 100 HA 0.00 0.20 0.58 -0.75 4.76 4.78 2fxzA15 ASN 100 HB2 0.00 -0.04 0.09 -0.04 2.88 2.88 2fxzA15 ASN 100 HB3 0.00 0.07 -0.03 -0.04 2.79 2.78 2fxzA15 ASN 100 HD21 0.00 0.00 0.05 -0.04 7.03 7.04 2fxzA15 ASN 100 HD22 0.00 0.04 -0.00 -0.04 7.74 7.74 2fxzA15 GLU 101 H 0.00 0.01 -0.24 -0.55 8.60 7.82 2fxzA15 GLU 101 HA 0.00 0.17 0.63 -0.75 4.29 4.33 2fxzA15 GLU 101 HB2 0.00 -0.08 0.16 -0.04 2.09 2.13 2fxzA15 GLU 101 HB3 0.00 0.07 0.04 -0.04 1.99 2.06 2fxzA15 GLU 101 HG2 0.00 0.04 -0.02 -0.04 2.34 2.32 2fxzA15 GLU 101 HG3 0.00 -0.04 0.02 -0.04 2.34 2.29 2fxzA15 ALA 102 H 0.00 0.63 -0.07 -0.55 8.40 8.41 2fxzA15 ALA 102 HA 0.00 0.10 0.53 -0.75 4.34 4.21 2fxzA15 ALA 102 HB3 0.00 0.01 0.05 -0.04 1.41 1.43 2fxzA15 LEU 103 H 0.00 0.07 -0.81 -0.55 8.37 7.09 2fxzA15 LEU 103 HA 0.00 0.17 0.81 -0.75 4.35 4.58 2fxzA15 LEU 103 HB2 0.00 0.28 0.15 -0.04 1.64 2.03 2fxzA15 LEU 103 HB3 0.00 0.03 -0.02 -0.04 1.64 1.61 2fxzA15 LEU 103 HG 0.00 -0.06 0.09 -0.04 1.64 1.63 2fxzA15 LEU 103 HD13 0.00 0.03 0.00 -0.04 0.93 0.92 2fxzA15 LEU 103 HD23 0.00 -0.00 0.00 -0.04 0.89 0.85 2fxzA15 VAL 104 H 0.00 0.21 -0.13 -0.55 8.24 7.77 2fxzA15 VAL 104 HA 0.00 0.09 0.43 -0.75 4.13 3.90 2fxzA15 VAL 104 HB 0.00 0.08 0.07 -0.04 2.12 2.23 2fxzA15 VAL 104 HG13 0.00 0.01 -0.05 -0.04 0.97 0.89 2fxzA15 VAL 104 HG23 0.00 0.04 0.09 -0.04 0.95 1.04 2fxzA15 ARG 105 H 0.00 0.21 -0.32 -0.55 8.46 7.79 2fxzA15 ARG 105 HA 0.00 0.06 0.36 -0.75 4.34 4.00 2fxzA15 ARG 105 HB2 0.00 0.02 0.02 -0.04 1.90 1.89 2fxzA15 ARG 105 HB3 0.00 0.04 0.09 -0.04 1.80 1.89 2fxzA15 ARG 105 HG2 0.00 -0.06 0.08 -0.04 1.67 1.64 2fxzA15 ARG 105 HG3 0.00 -0.18 -0.41 -0.04 1.67 1.04 2fxzA15 ARG 105 HD2 0.00 0.13 0.02 -0.04 3.22 3.33 2fxzA15 ARG 105 HD3 0.00 0.02 -0.35 -0.04 3.22 2.85 2fxzA15 GLN 106 H 0.00 0.04 -0.67 -0.55 8.47 7.29 2fxzA15 GLN 106 HA 0.00 0.42 0.89 -0.75 4.36 4.92 2fxzA15 GLN 106 HB2 0.00 -0.02 -0.07 -0.04 2.15 2.02 2fxzA15 GLN 106 HB3 0.00 -0.09 0.14 -0.04 2.02 2.03 2fxzA15 GLN 106 HG2 0.00 0.05 -0.25 -0.04 2.40 2.16 2fxzA15 GLN 106 HG3 0.00 0.00 -0.01 -0.04 2.39 2.34 2fxzA15 GLN 106 HE21 0.00 0.02 -0.04 -0.04 6.97 6.90 2fxzA15 GLN 106 HE22 0.00 -0.03 -0.01 -0.04 7.69 7.61 2fxzA15 GLY 107 H 0.00 0.15 0.18 -0.55 8.43 8.21 2fxzA15 GLY 107 HA2 0.00 0.01 0.35 -0.51 4.01 3.86 2fxzA15 GLY 107 HA3 0.00 -0.02 0.37 -0.51 4.01 3.85 2fxzA15 LEU 108 H 0.00 -0.03 -0.56 -0.55 8.37 7.24 2fxzA15 LEU 108 HA 0.00 0.15 0.91 -0.75 4.35 4.66 2fxzA15 LEU 108 HB2 0.00 -0.08 -0.04 -0.04 1.64 1.47 2fxzA15 LEU 108 HB3 0.00 0.09 0.16 -0.04 1.64 1.85 2fxzA15 LEU 108 HG 0.00 0.01 0.08 -0.04 1.64 1.69 2fxzA15 LEU 108 HD13 0.00 -0.03 -0.01 -0.04 0.93 0.85 2fxzA15 LEU 108 HD23 0.00 0.00 -0.18 -0.04 0.89 0.67 2fxzA15 ALA 109 H 0.00 0.04 -0.38 -0.55 8.40 7.51 2fxzA15 ALA 109 HA 0.00 0.15 0.60 -0.75 4.34 4.33 2fxzA15 ALA 109 HB3 0.00 -0.03 -0.04 -0.04 1.41 1.31