============================================================================= 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 ============================================================================= 1sb0B1 LYS 88 HA 0.00 0.00 0.22 -0.75 4.32 3.79 1sb0B1 LYS 88 HB2 0.00 -0.00 0.03 -0.04 1.87 1.86 1sb0B1 LYS 88 HB3 0.00 0.06 0.06 -0.04 1.79 1.88 1sb0B1 LYS 88 HG2 0.00 -0.00 0.05 -0.04 1.46 1.46 1sb0B1 LYS 88 HG3 0.00 -0.02 -0.15 -0.04 1.46 1.25 1sb0B1 LYS 88 HD2 0.00 0.01 -0.03 -0.04 1.69 1.63 1sb0B1 LYS 88 HD3 0.00 0.03 0.01 -0.04 1.68 1.68 1sb0B1 LYS 88 HE2 0.00 0.04 -0.00 -0.04 2.99 2.98 1sb0B1 LYS 88 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 1sb0B1 GLU 89 H 0.00 0.32 0.11 -0.55 8.60 8.48 1sb0B1 GLU 89 HA 0.00 0.06 0.25 -0.75 4.29 3.84 1sb0B1 GLU 89 HB2 0.00 0.06 0.15 -0.04 2.09 2.27 1sb0B1 GLU 89 HB3 0.00 -0.01 0.14 -0.04 1.99 2.08 1sb0B1 GLU 89 HG2 0.00 0.05 0.01 -0.04 2.34 2.36 1sb0B1 GLU 89 HG3 0.00 -0.01 -0.12 -0.04 2.34 2.17 1sb0B1 LYS 90 H 0.00 0.17 -0.11 -0.55 8.42 7.92 1sb0B1 LYS 90 HA 0.00 0.06 0.45 -0.75 4.32 4.07 1sb0B1 LYS 90 HB2 0.00 0.02 0.04 -0.04 1.87 1.89 1sb0B1 LYS 90 HB3 0.00 0.05 0.02 -0.04 1.79 1.81 1sb0B1 LYS 90 HG2 0.00 0.02 0.04 -0.04 1.46 1.48 1sb0B1 LYS 90 HG3 0.00 -0.04 0.07 -0.04 1.46 1.44 1sb0B1 LYS 90 HD2 0.00 0.02 0.01 -0.04 1.69 1.68 1sb0B1 LYS 90 HD3 0.00 0.02 0.01 -0.04 1.68 1.67 1sb0B1 LYS 90 HE2 0.00 0.00 0.01 -0.04 2.99 2.96 1sb0B1 LYS 90 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 1sb0B1 ARG 91 H 0.00 0.20 -0.42 -0.55 8.46 7.69 1sb0B1 ARG 91 HA 0.00 0.03 0.38 -0.75 4.34 4.00 1sb0B1 ARG 91 HB2 0.00 -0.02 0.08 -0.04 1.90 1.92 1sb0B1 ARG 91 HB3 0.00 0.13 0.17 -0.04 1.80 2.06 1sb0B1 ARG 91 HG2 0.00 -0.03 -0.01 -0.04 1.67 1.59 1sb0B1 ARG 91 HG3 0.00 0.01 0.01 -0.04 1.67 1.65 1sb0B1 ARG 91 HD2 0.00 0.01 -0.02 -0.04 3.22 3.17 1sb0B1 ARG 91 HD3 0.00 0.00 -0.32 -0.04 3.22 2.86 1sb0B1 ILE 92 H 0.00 0.65 -0.01 -0.55 8.25 8.33 1sb0B1 ILE 92 HA 0.00 0.01 0.40 -0.75 4.18 3.84 1sb0B1 ILE 92 HB 0.00 0.06 0.13 -0.04 1.89 2.03 1sb0B1 ILE 92 HG12 0.00 -0.01 -0.02 -0.04 1.49 1.42 1sb0B1 ILE 92 HG13 0.00 -0.01 0.03 -0.04 1.21 1.19 1sb0B1 ILE 92 HG23 0.00 -0.01 -0.10 -0.04 0.93 0.78 1sb0B1 ILE 92 HD13 0.00 -0.03 -0.09 -0.04 0.88 0.72 1sb0B1 LYS 93 H 0.00 0.68 -0.10 -0.55 8.42 8.44 1sb0B1 LYS 93 HA 0.00 0.01 0.37 -0.75 4.32 3.94 1sb0B1 LYS 93 HB2 0.00 0.05 0.18 -0.04 1.87 2.06 1sb0B1 LYS 93 HB3 0.00 -0.03 0.04 -0.04 1.79 1.75 1sb0B1 LYS 93 HG2 0.00 0.01 0.06 -0.04 1.46 1.49 1sb0B1 LYS 93 HG3 0.00 -0.04 -0.02 -0.04 1.46 1.37 1sb0B1 LYS 93 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 1sb0B1 LYS 93 HD3 0.00 0.00 0.00 -0.04 1.68 1.64 1sb0B1 LYS 93 HE2 0.00 -0.03 0.05 -0.04 2.99 2.97 1sb0B1 LYS 93 HE3 0.00 -0.01 -0.05 -0.04 2.99 2.89 1sb0B1 GLU 94 H 0.00 0.72 0.06 -0.55 8.60 8.83 1sb0B1 GLU 94 HA 0.00 -0.02 0.42 -0.75 4.29 3.94 1sb0B1 GLU 94 HB2 0.00 0.09 0.17 -0.04 2.09 2.31 1sb0B1 GLU 94 HB3 0.00 -0.03 0.03 -0.04 1.99 1.95 1sb0B1 GLU 94 HG2 0.00 -0.04 0.05 -0.04 2.34 2.31 1sb0B1 GLU 94 HG3 0.00 0.04 0.13 -0.04 2.34 2.47 1sb0B1 LEU 95 H 0.00 0.68 -0.14 -0.55 8.37 8.36 1sb0B1 LEU 95 HA 0.00 -0.02 0.40 -0.75 4.35 3.98 1sb0B1 LEU 95 HB2 0.00 0.02 0.12 -0.04 1.64 1.74 1sb0B1 LEU 95 HB3 0.00 0.11 0.19 -0.04 1.64 1.90 1sb0B1 LEU 95 HG 0.00 -0.01 -0.13 -0.04 1.64 1.46 1sb0B1 LEU 95 HD13 0.00 -0.02 0.03 -0.04 0.93 0.90 1sb0B1 LEU 95 HD23 0.00 -0.02 -0.03 -0.04 0.89 0.80 1sb0B1 GLU 96 H 0.00 0.65 -0.06 -0.55 8.60 8.64 1sb0B1 GLU 96 HA 0.00 -0.01 0.45 -0.75 4.29 3.97 1sb0B1 GLU 96 HB2 0.00 0.02 0.15 -0.04 2.09 2.22 1sb0B1 GLU 96 HB3 0.00 0.08 0.23 -0.04 1.99 2.26 1sb0B1 GLU 96 HG2 0.00 -0.02 -0.14 -0.04 2.34 2.13 1sb0B1 GLU 96 HG3 0.00 -0.04 0.05 -0.04 2.34 2.31 1sb0B1 LEU 97 H 0.00 0.77 0.04 -0.55 8.37 8.64 1sb0B1 LEU 97 HA 0.00 -0.04 0.35 -0.75 4.35 3.90 1sb0B1 LEU 97 HB2 0.00 0.16 0.13 -0.04 1.64 1.88 1sb0B1 LEU 97 HB3 0.00 -0.04 -0.03 -0.04 1.64 1.52 1sb0B1 LEU 97 HG 0.00 -0.05 0.04 -0.04 1.64 1.59 1sb0B1 LEU 97 HD13 0.00 0.00 0.01 -0.04 0.93 0.90 1sb0B1 LEU 97 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.80 1sb0B1 LEU 98 H 0.00 0.74 -0.12 -0.55 8.37 8.44 1sb0B1 LEU 98 HA 0.00 -0.03 0.34 -0.75 4.35 3.91 1sb0B1 LEU 98 HB2 0.00 0.04 0.12 -0.04 1.64 1.76 1sb0B1 LEU 98 HB3 0.00 0.12 0.17 -0.04 1.64 1.90 1sb0B1 LEU 98 HG 0.00 -0.02 -0.20 -0.04 1.64 1.38 1sb0B1 LEU 98 HD13 0.00 -0.01 0.03 -0.04 0.93 0.91 1sb0B1 LEU 98 HD23 0.00 -0.01 -0.00 -0.04 0.89 0.84 1sb0B1 LEU 99 H 0.00 0.37 -0.16 -0.55 8.37 8.03 1sb0B1 LEU 99 HA 0.00 0.02 0.35 -0.75 4.35 3.97 1sb0B1 LEU 99 HB2 0.00 0.06 0.17 -0.04 1.64 1.83 1sb0B1 LEU 99 HB3 0.00 0.05 0.16 -0.04 1.64 1.81 1sb0B1 LEU 99 HG 0.00 -0.00 0.04 -0.04 1.64 1.63 1sb0B1 LEU 99 HD13 0.00 -0.01 -0.07 -0.04 0.93 0.80 1sb0B1 LEU 99 HD23 0.00 -0.01 0.04 -0.04 0.89 0.88 1sb0B1 MET 100 H 0.00 0.35 -0.05 -0.55 8.47 8.22 1sb0B1 MET 100 HA 0.00 -0.01 0.38 -0.75 4.52 4.14 1sb0B1 MET 100 HB2 0.00 0.11 0.18 -0.04 2.15 2.40 1sb0B1 MET 100 HB3 0.00 -0.06 0.06 -0.04 2.03 1.99 1sb0B1 MET 100 HG2 0.00 -0.05 0.07 -0.04 2.63 2.61 1sb0B1 MET 100 HG3 0.00 0.13 0.12 -0.04 2.56 2.77 1sb0B1 MET 100 HE3 0.00 -0.00 -0.00 -0.04 2.10 2.05 1sb0B1 SER 101 H 0.00 0.76 -0.19 -0.55 8.46 8.49 1sb0B1 SER 101 HA 0.00 -0.03 0.37 -0.75 4.49 4.08 1sb0B1 SER 101 HB2 0.00 -0.13 0.12 -0.04 3.95 3.89 1sb0B1 SER 101 HB3 0.00 0.03 0.07 -0.04 3.93 3.99 1sb0B1 THR 102 H 0.00 0.67 -0.41 -0.55 8.28 7.99 1sb0B1 THR 102 HA 0.00 -0.00 0.25 -0.75 4.39 3.88 1sb0B1 THR 102 HB 0.00 0.03 0.13 -0.04 4.32 4.44 1sb0B1 THR 102 HG23 0.00 -0.03 -0.04 -0.04 1.22 1.11 1sb0B1 GLU 103 H 0.00 0.28 -0.27 -0.55 8.60 8.07 1sb0B1 GLU 103 HA 0.00 0.05 0.51 -0.75 4.29 4.10 1sb0B1 GLU 103 HB2 0.00 -0.00 0.04 -0.04 2.09 2.08 1sb0B1 GLU 103 HB3 0.00 0.02 0.11 -0.04 1.99 2.08 1sb0B1 GLU 103 HG2 0.00 0.17 0.10 -0.04 2.34 2.57 1sb0B1 GLU 103 HG3 0.00 -0.04 0.05 -0.04 2.34 2.31 1sb0B1 ASN 104 H 0.00 0.39 -0.06 -0.55 8.53 8.31 1sb0B1 ASN 104 HA 0.00 0.03 0.45 -0.75 4.76 4.49 1sb0B1 ASN 104 HB2 0.00 -0.02 0.12 -0.04 2.88 2.94 1sb0B1 ASN 104 HB3 0.00 0.15 0.16 -0.04 2.79 3.06 1sb0B1 ASN 104 HD21 0.00 0.01 0.03 -0.04 7.03 7.03 1sb0B1 ASN 104 HD22 0.00 -0.00 0.01 -0.04 7.74 7.71 1sb0B1 GLU 105 H 0.00 0.54 -0.17 -0.55 8.60 8.42 1sb0B1 GLU 105 HA 0.00 0.07 0.28 -0.75 4.29 3.88 1sb0B1 GLU 105 HB2 0.00 0.00 -0.04 -0.04 2.09 2.01 1sb0B1 GLU 105 HB3 0.00 0.09 0.05 -0.04 1.99 2.09 1sb0B1 GLU 105 HG2 0.00 -0.12 -0.19 -0.04 2.34 1.99 1sb0B1 GLU 105 HG3 0.00 0.05 0.11 -0.04 2.34 2.46 1sb0B1 LEU 106 H 0.00 0.71 -0.16 -0.55 8.37 8.37 1sb0B1 LEU 106 HA 0.00 -0.02 0.21 -0.75 4.35 3.79 1sb0B1 LEU 106 HB2 0.00 0.06 0.10 -0.04 1.64 1.76 1sb0B1 LEU 106 HB3 0.00 0.05 0.17 -0.04 1.64 1.82 1sb0B1 LEU 106 HG 0.00 0.01 -0.11 -0.04 1.64 1.50 1sb0B1 LEU 106 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.85 1sb0B1 LEU 106 HD23 0.00 -0.02 -0.03 -0.04 0.89 0.80 1sb0B1 LYS 107 H 0.00 0.60 -0.08 -0.55 8.42 8.39 1sb0B1 LYS 107 HA 0.00 0.00 0.40 -0.75 4.32 3.97 1sb0B1 LYS 107 HB2 0.00 0.01 0.13 -0.04 1.87 1.97 1sb0B1 LYS 107 HB3 0.00 -0.06 0.03 -0.04 1.79 1.71 1sb0B1 LYS 107 HG2 0.00 -0.05 0.04 -0.04 1.46 1.41 1sb0B1 LYS 107 HG3 0.00 0.06 0.09 -0.04 1.46 1.58 1sb0B1 LYS 107 HD2 0.00 -0.05 -0.02 -0.04 1.69 1.58 1sb0B1 LYS 107 HD3 0.00 -0.02 -0.14 -0.04 1.68 1.49 1sb0B1 LYS 107 HE2 0.00 -0.04 -0.03 -0.04 2.99 2.88 1sb0B1 LYS 107 HE3 0.00 0.01 -0.02 -0.04 2.99 2.93 1sb0B1 GLY 108 H 0.00 0.46 -0.34 -0.55 8.43 8.00 1sb0B1 GLY 108 HA2 0.00 0.11 0.80 -0.51 4.01 4.41 1sb0B1 GLY 108 HA3 0.00 -0.08 0.26 -0.51 4.01 3.69 1sb0B1 GLN 109 H 0.00 0.35 0.13 -0.55 8.47 8.40 1sb0B1 GLN 109 HA 0.00 0.08 0.37 -0.75 4.36 4.06 1sb0B1 GLN 109 HB2 0.00 -0.03 0.09 -0.04 2.15 2.17 1sb0B1 GLN 109 HB3 0.00 -0.01 0.11 -0.04 2.02 2.08 1sb0B1 GLN 109 HG2 0.00 0.03 -0.05 -0.04 2.40 2.34 1sb0B1 GLN 109 HG3 0.00 -0.00 0.00 -0.04 2.39 2.35 1sb0B1 GLN 109 HE21 0.00 -0.01 -0.03 -0.04 6.97 6.89 1sb0B1 GLN 109 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.62 1sb0B1 GLN 110 H 0.00 0.65 0.17 -0.55 8.47 8.75 1sb0B1 GLN 110 HA 0.00 0.09 0.05 -0.75 4.36 3.74 1sb0B1 GLN 110 HB2 0.00 0.01 0.20 -0.04 2.15 2.31 1sb0B1 GLN 110 HB3 0.00 -0.12 0.16 -0.04 2.02 2.02 1sb0B1 GLN 110 HG2 0.00 0.23 -0.11 -0.04 2.40 2.48 1sb0B1 GLN 110 HG3 0.00 -0.06 0.03 -0.04 2.39 2.32 1sb0B1 GLN 110 HE21 0.00 0.54 0.13 -0.04 6.97 7.60 1sb0B1 GLN 110 HE22 0.00 -0.16 0.01 -0.04 7.69 7.50 1sb0B1 ALA 111 H 0.00 0.67 0.47 -0.55 8.40 8.99 1sb0B1 ALA 111 HA 0.00 0.08 0.53 -0.75 4.34 4.20 1sb0B1 ALA 111 HB3 0.00 -0.01 0.15 -0.04 1.41 1.51 1sb0B1 LEU 112 H 0.00 0.56 -0.22 -0.55 8.37 8.16 1sb0B1 LEU 112 HA 0.00 0.08 0.14 -0.75 4.35 3.82 1sb0B1 LEU 112 HB2 0.00 0.05 -0.01 -0.04 1.64 1.64 1sb0B1 LEU 112 HB3 0.00 0.01 0.06 -0.04 1.64 1.68 1sb0B1 LEU 112 HG 0.00 -0.02 0.02 -0.04 1.64 1.60 1sb0B1 LEU 112 HD13 0.00 0.00 -0.02 -0.04 0.93 0.88 1sb0B1 LEU 112 HD23 0.00 -0.00 0.01 -0.04 0.89 0.85