============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 20 0.900 57.474 8.253 -0.567 -99.200 -91.000 HIS 21 0.900 56.493 13.803 1.985 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3lcnD1 LYS 129 HA 0.00 0.05 0.18 -0.75 4.32 3.80 3lcnD1 LYS 129 HB2 0.00 0.02 0.04 -0.04 1.87 1.90 3lcnD1 LYS 129 HB3 0.00 0.02 0.13 -0.04 1.79 1.90 3lcnD1 LYS 129 HG2 0.00 0.02 -0.13 -0.04 1.46 1.31 3lcnD1 LYS 129 HG3 0.00 0.04 0.00 -0.04 1.46 1.46 3lcnD1 LYS 129 HD2 0.00 -0.02 0.08 -0.04 1.69 1.72 3lcnD1 LYS 129 HD3 0.00 0.04 0.01 -0.04 1.68 1.69 3lcnD1 LYS 129 HE2 0.00 0.03 0.01 -0.04 2.99 2.99 3lcnD1 LYS 129 HE3 0.00 -0.06 0.04 -0.04 2.99 2.93 3lcnD1 MET 130 H 0.00 0.11 0.13 -0.55 8.47 8.16 3lcnD1 MET 130 HA 0.00 0.05 0.33 -0.75 4.52 4.15 3lcnD1 MET 130 HB2 0.00 0.05 0.10 -0.04 2.15 2.26 3lcnD1 MET 130 HB3 0.00 0.03 0.12 -0.04 2.03 2.14 3lcnD1 MET 130 HG2 0.00 0.00 -0.20 -0.04 2.63 2.39 3lcnD1 MET 130 HG3 0.00 -0.02 0.08 -0.04 2.56 2.58 3lcnD1 MET 130 HE3 0.00 0.00 -0.01 -0.04 2.10 2.05 3lcnD1 LYS 131 H 0.00 0.15 -0.02 -0.55 8.42 7.99 3lcnD1 LYS 131 HA 0.00 0.09 0.44 -0.75 4.32 4.10 3lcnD1 LYS 131 HB2 0.00 0.02 0.09 -0.04 1.87 1.94 3lcnD1 LYS 131 HB3 0.00 0.01 0.08 -0.04 1.79 1.84 3lcnD1 LYS 131 HG2 0.00 -0.00 -0.20 -0.04 1.46 1.22 3lcnD1 LYS 131 HG3 0.00 0.01 0.03 -0.04 1.46 1.46 3lcnD1 LYS 131 HD2 0.00 0.01 0.00 -0.04 1.69 1.66 3lcnD1 LYS 131 HD3 0.00 0.01 -0.04 -0.04 1.68 1.62 3lcnD1 LYS 131 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 3lcnD1 LYS 131 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 3lcnD1 LEU 132 H 0.00 0.20 -0.04 -0.55 8.37 7.99 3lcnD1 LEU 132 HA 0.00 0.03 0.44 -0.75 4.35 4.06 3lcnD1 LEU 132 HB2 0.00 -0.02 0.10 -0.04 1.64 1.68 3lcnD1 LEU 132 HB3 0.00 0.16 0.06 -0.04 1.64 1.82 3lcnD1 LEU 132 HG 0.00 -0.03 -0.15 -0.04 1.64 1.42 3lcnD1 LEU 132 HD13 0.00 -0.01 0.05 -0.04 0.93 0.93 3lcnD1 LEU 132 HD23 0.00 0.01 -0.01 -0.04 0.89 0.85 3lcnD1 LEU 133 H 0.00 0.46 -0.39 -0.55 8.37 7.89 3lcnD1 LEU 133 HA 0.00 0.03 0.35 -0.75 4.35 3.98 3lcnD1 LEU 133 HB2 0.00 0.00 0.08 -0.04 1.64 1.68 3lcnD1 LEU 133 HB3 0.00 0.10 0.08 -0.04 1.64 1.79 3lcnD1 LEU 133 HG 0.00 0.01 -0.14 -0.04 1.64 1.47 3lcnD1 LEU 133 HD13 0.00 -0.01 0.04 -0.04 0.93 0.92 3lcnD1 LEU 133 HD23 0.00 0.00 0.00 -0.04 0.89 0.85 3lcnD1 LYS 134 H 0.00 0.42 -0.15 -0.55 8.42 8.13 3lcnD1 LYS 134 HA 0.00 0.01 0.44 -0.75 4.32 4.02 3lcnD1 LYS 134 HB2 0.00 0.06 0.18 -0.04 1.87 2.07 3lcnD1 LYS 134 HB3 0.00 0.16 0.19 -0.04 1.79 2.10 3lcnD1 LYS 134 HG2 0.00 -0.01 0.01 -0.04 1.46 1.42 3lcnD1 LYS 134 HG3 0.00 -0.03 -0.13 -0.04 1.46 1.26 3lcnD1 LYS 134 HD2 0.00 -0.04 0.09 -0.04 1.69 1.71 3lcnD1 LYS 134 HD3 0.00 0.01 0.04 -0.04 1.68 1.69 3lcnD1 LYS 134 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 3lcnD1 LYS 134 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 3lcnD1 LYS 135 H 0.00 0.45 -0.20 -0.55 8.42 8.12 3lcnD1 LYS 135 HA 0.00 0.01 0.42 -0.75 4.32 4.00 3lcnD1 LYS 135 HB2 0.00 0.03 0.12 -0.04 1.87 1.98 3lcnD1 LYS 135 HB3 0.00 0.14 0.16 -0.04 1.79 2.05 3lcnD1 LYS 135 HG2 0.00 -0.02 -0.12 -0.04 1.46 1.27 3lcnD1 LYS 135 HG3 0.00 -0.02 0.04 -0.04 1.46 1.44 3lcnD1 LYS 135 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 3lcnD1 LYS 135 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 3lcnD1 LYS 135 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.93 3lcnD1 LYS 135 HE3 0.00 0.02 -0.00 -0.04 2.99 2.96 3lcnD1 LYS 136 H 0.00 0.56 -0.05 -0.55 8.42 8.38 3lcnD1 LYS 136 HA 0.00 0.01 0.48 -0.75 4.32 4.05 3lcnD1 LYS 136 HB2 0.00 0.10 0.17 -0.04 1.87 2.11 3lcnD1 LYS 136 HB3 0.00 -0.04 0.05 -0.04 1.79 1.76 3lcnD1 LYS 136 HG2 0.00 -0.05 0.04 -0.04 1.46 1.41 3lcnD1 LYS 136 HG3 0.00 0.30 0.10 -0.04 1.46 1.82 3lcnD1 LYS 136 HD2 0.00 -0.02 -0.07 -0.04 1.69 1.56 3lcnD1 LYS 136 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.62 3lcnD1 LYS 136 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 3lcnD1 LYS 136 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 3lcnD1 ILE 137 H 0.00 0.60 -0.14 -0.55 8.25 8.16 3lcnD1 ILE 137 HA 0.00 -0.00 0.48 -0.75 4.18 3.91 3lcnD1 ILE 137 HB 0.00 0.19 0.21 -0.04 1.89 2.25 3lcnD1 ILE 137 HG12 0.00 -0.05 0.05 -0.04 1.49 1.44 3lcnD1 ILE 137 HG13 0.00 0.15 0.09 -0.04 1.21 1.41 3lcnD1 ILE 137 HG23 0.00 -0.02 -0.11 -0.04 0.93 0.77 3lcnD1 ILE 137 HD13 0.00 -0.02 -0.03 -0.04 0.88 0.79 3lcnD1 GLU 138 H 0.00 0.51 -0.11 -0.55 8.60 8.46 3lcnD1 GLU 138 HA 0.00 -0.00 0.46 -0.75 4.29 4.00 3lcnD1 GLU 138 HB2 0.00 0.13 0.23 -0.04 2.09 2.41 3lcnD1 GLU 138 HB3 0.00 -0.04 0.01 -0.04 1.99 1.93 3lcnD1 GLU 138 HG2 0.00 -0.04 0.05 -0.04 2.34 2.32 3lcnD1 GLU 138 HG3 0.00 0.07 0.07 -0.04 2.34 2.44 3lcnD1 GLU 139 H 0.00 0.56 -0.12 -0.55 8.60 8.50 3lcnD1 GLU 139 HA 0.00 0.01 0.49 -0.75 4.29 4.04 3lcnD1 GLU 139 HB2 0.00 0.06 0.15 -0.04 2.09 2.26 3lcnD1 GLU 139 HB3 0.00 0.12 0.14 -0.04 1.99 2.21 3lcnD1 GLU 139 HG2 0.00 -0.04 -0.03 -0.04 2.34 2.23 3lcnD1 GLU 139 HG3 0.00 -0.02 0.06 -0.04 2.34 2.35 3lcnD1 GLN 140 H 0.00 0.52 -0.16 -0.55 8.47 8.29 3lcnD1 GLN 140 HA 0.00 0.01 0.50 -0.75 4.36 4.12 3lcnD1 GLN 140 HB2 0.00 0.12 0.20 -0.04 2.15 2.42 3lcnD1 GLN 140 HB3 0.00 -0.05 0.05 -0.04 2.02 1.98 3lcnD1 GLN 140 HG2 0.00 0.19 0.08 -0.04 2.40 2.62 3lcnD1 GLN 140 HG3 0.00 -0.04 0.02 -0.04 2.39 2.33 3lcnD1 GLN 140 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.89 3lcnD1 GLN 140 HE22 0.00 0.02 -0.03 -0.04 7.69 7.65 3lcnD1 ARG 141 H 0.00 0.64 -0.02 -0.55 8.46 8.53 3lcnD1 ARG 141 HA 0.01 -0.00 0.52 -0.75 4.34 4.11 3lcnD1 ARG 141 HB2 0.01 0.12 0.19 -0.04 1.90 2.18 3lcnD1 ARG 141 HB3 0.01 -0.05 0.02 -0.04 1.80 1.74 3lcnD1 ARG 141 HG2 0.01 -0.05 0.04 -0.04 1.67 1.63 3lcnD1 ARG 141 HG3 0.00 0.17 0.07 -0.04 1.67 1.88 3lcnD1 ARG 141 HD2 0.00 -0.01 -0.07 -0.04 3.22 3.10 3lcnD1 ARG 141 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 3lcnD1 GLU 142 H 0.01 0.53 -0.24 -0.55 8.60 8.35 3lcnD1 GLU 142 HA 0.01 0.00 0.45 -0.75 4.29 4.00 3lcnD1 GLU 142 HB2 0.01 0.05 0.15 -0.04 2.09 2.25 3lcnD1 GLU 142 HB3 0.01 0.23 0.24 -0.04 1.99 2.42 3lcnD1 GLU 142 HG2 0.01 -0.01 -0.15 -0.04 2.34 2.15 3lcnD1 GLU 142 HG3 0.01 -0.04 0.04 -0.04 2.34 2.31 3lcnD1 ILE 143 H 0.01 0.49 -0.10 -0.55 8.25 8.10 3lcnD1 ILE 143 HA 0.01 0.02 0.45 -0.75 4.18 3.90 3lcnD1 ILE 143 HB 0.00 0.11 0.21 -0.04 1.89 2.17 3lcnD1 ILE 143 HG12 0.00 -0.05 0.05 -0.04 1.49 1.46 3lcnD1 ILE 143 HG13 0.00 0.26 0.14 -0.04 1.21 1.58 3lcnD1 ILE 143 HG23 -0.00 -0.02 -0.07 -0.04 0.93 0.80 3lcnD1 ILE 143 HD13 0.00 -0.03 -0.01 -0.04 0.88 0.81 3lcnD1 LEU 144 H 0.01 0.58 -0.13 -0.55 8.37 8.27 3lcnD1 LEU 144 HA -0.00 -0.00 0.44 -0.75 4.35 4.04 3lcnD1 LEU 144 HB2 0.00 0.04 0.14 -0.04 1.64 1.79 3lcnD1 LEU 144 HB3 0.01 0.14 0.16 -0.04 1.64 1.91 3lcnD1 LEU 144 HG 0.01 -0.05 -0.06 -0.04 1.64 1.51 3lcnD1 LEU 144 HD13 0.01 -0.02 0.10 -0.04 0.93 0.97 3lcnD1 LEU 144 HD23 0.01 -0.00 0.00 -0.04 0.89 0.86 3lcnD1 GLN 145 H 0.01 0.41 -0.43 -0.55 8.47 7.91 3lcnD1 GLN 145 HA 0.04 -0.07 0.44 -0.75 4.36 4.02 3lcnD1 GLN 145 HB2 0.02 0.07 0.14 -0.04 2.15 2.34 3lcnD1 GLN 145 HB3 0.03 0.22 0.20 -0.04 2.02 2.43 3lcnD1 GLN 145 HG2 0.02 -0.03 0.00 -0.04 2.40 2.35 3lcnD1 GLN 145 HG3 0.05 0.01 -0.11 -0.04 2.39 2.30 3lcnD1 GLN 145 HE21 0.02 -0.05 0.01 -0.04 6.97 6.92 3lcnD1 GLN 145 HE22 0.02 0.03 -0.00 -0.04 7.69 7.69 3lcnD1 LYS 146 H 0.02 0.41 -0.19 -0.55 8.42 8.11 3lcnD1 LYS 146 HA 0.11 0.04 0.41 -0.75 4.32 4.12 3lcnD1 LYS 146 HB2 0.01 0.16 0.16 -0.04 1.87 2.15 3lcnD1 LYS 146 HB3 0.03 -0.05 0.05 -0.04 1.79 1.78 3lcnD1 LYS 146 HG2 0.04 -0.04 0.04 -0.04 1.46 1.46 3lcnD1 LYS 146 HG3 0.02 0.18 0.09 -0.04 1.46 1.71 3lcnD1 LYS 146 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 3lcnD1 LYS 146 HD3 0.02 -0.02 0.02 -0.04 1.68 1.66 3lcnD1 LYS 146 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 3lcnD1 LYS 146 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 3lcnD1 THR 147 H -0.05 0.24 -0.29 -0.55 8.28 7.64 3lcnD1 THR 147 HA -0.28 0.07 0.60 -0.75 4.39 4.03 3lcnD1 THR 147 HB -0.03 0.09 0.11 -0.04 4.32 4.45 3lcnD1 THR 147 HG23 0.06 -0.02 -0.02 -0.04 1.22 1.20 3lcnD1 HIS 148 H -0.03 0.22 -0.32 -0.55 8.41 7.74 3lcnD1 HIS 148 HA -0.01 -0.08 0.34 -0.75 4.63 4.13 3lcnD1 HIS 148 HB2 -0.06 -0.11 0.20 -0.04 3.26 3.25 3lcnD1 HIS 148 HB3 -0.03 0.19 0.08 -0.04 3.20 3.40 3lcnD1 HIS 148 HD2 -0.25 -0.10 0.02 -0.04 6.97 6.59 3lcnD1 HIS 148 HE1 -0.02 -0.09 0.02 -0.04 7.75 7.62 3lcnD1 HIS 149 H 0.05 0.05 -0.30 -0.55 8.41 7.66 3lcnD1 HIS 149 HA 0.04 0.22 0.84 -0.75 4.63 4.98 3lcnD1 HIS 149 HB2 -0.06 -0.03 -0.05 -0.04 3.26 3.08 3lcnD1 HIS 149 HB3 -0.01 -0.04 0.03 -0.04 3.20 3.13 3lcnD1 HIS 149 HD2 0.01 -0.04 0.08 -0.04 6.97 6.98 3lcnD1 HIS 149 HE1 -0.01 -0.03 0.01 -0.04 7.75 7.67 3lcnD1 LYS 150 H 0.06 0.04 -0.16 -0.55 8.42 7.80 3lcnD1 LYS 150 HA 0.05 0.24 0.67 -0.75 4.32 4.52 3lcnD1 LYS 150 HB2 0.03 0.01 -0.02 -0.04 1.87 1.85 3lcnD1 LYS 150 HB3 0.03 0.02 -0.01 -0.04 1.79 1.79 3lcnD1 LYS 150 HG2 0.05 0.19 -0.40 -0.04 1.46 1.26 3lcnD1 LYS 150 HG3 0.07 -0.16 -0.41 -0.04 1.46 0.92 3lcnD1 LYS 150 HD2 0.02 -0.01 -0.05 -0.04 1.69 1.61 3lcnD1 LYS 150 HD3 0.01 0.01 -0.06 -0.04 1.68 1.60 3lcnD1 LYS 150 HE2 0.00 -0.01 -0.07 -0.04 2.99 2.87 3lcnD1 LYS 150 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89