============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. HIS 20 0.900 5.695 -5.545 13.466 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k81A2 VAL 108 H 0.00 0.12 0.02 -0.55 8.24 7.84 1k81A2 VAL 108 HA 0.00 -0.00 0.13 -0.75 4.13 3.51 1k81A2 VAL 108 HB 0.00 -0.04 0.05 -0.04 2.12 2.09 1k81A2 VAL 108 HG13 0.00 -0.01 -0.19 -0.04 0.97 0.73 1k81A2 VAL 108 HG23 0.00 0.00 -0.00 -0.04 0.95 0.91 1k81A2 ILE 109 H 0.00 0.10 0.04 -0.55 8.25 7.84 1k81A2 ILE 109 HA 0.00 0.09 0.40 -0.75 4.18 3.92 1k81A2 ILE 109 HB 0.00 -0.01 0.09 -0.04 1.89 1.93 1k81A2 ILE 109 HG12 0.00 0.02 -0.24 -0.04 1.49 1.23 1k81A2 ILE 109 HG13 0.00 -0.00 0.00 -0.04 1.21 1.17 1k81A2 ILE 109 HG23 0.00 0.01 0.04 -0.04 0.93 0.94 1k81A2 ILE 109 HD13 0.00 0.00 -0.05 -0.04 0.88 0.80 1k81A2 CYS 110 H 0.00 0.13 -0.16 -0.55 8.50 7.92 1k81A2 CYS 110 HA 0.00 0.09 0.45 -0.75 4.58 4.36 1k81A2 CYS 110 HB2 0.00 -0.01 -0.11 -0.04 2.97 2.81 1k81A2 CYS 110 HB3 0.00 -0.09 -0.12 -0.04 2.97 2.72 1k81A2 ARG 111 H 0.00 0.18 -0.03 -0.55 8.46 8.06 1k81A2 ARG 111 HA 0.00 0.10 0.33 -0.75 4.34 4.01 1k81A2 ARG 111 HB2 0.00 -0.04 0.17 -0.04 1.90 1.98 1k81A2 ARG 111 HB3 0.00 0.07 0.09 -0.04 1.80 1.91 1k81A2 ARG 111 HG2 0.00 0.03 0.02 -0.04 1.67 1.68 1k81A2 ARG 111 HG3 0.00 -0.01 -0.00 -0.04 1.67 1.61 1k81A2 ARG 111 HD2 0.00 -0.00 0.04 -0.04 3.22 3.22 1k81A2 ARG 111 HD3 0.00 0.02 0.02 -0.04 3.22 3.22 1k81A2 GLU 112 H 0.00 0.14 -0.02 -0.55 8.60 8.18 1k81A2 GLU 112 HA 0.00 0.26 0.76 -0.75 4.29 4.56 1k81A2 GLU 112 HB2 0.00 0.02 0.19 -0.04 2.09 2.26 1k81A2 GLU 112 HB3 0.00 0.02 0.03 -0.04 1.99 2.00 1k81A2 GLU 112 HG2 0.00 0.01 0.04 -0.04 2.34 2.35 1k81A2 GLU 112 HG3 0.00 -0.04 0.00 -0.04 2.34 2.26 1k81A2 CYS 113 H 0.00 0.23 -0.83 -0.55 8.50 7.35 1k81A2 CYS 113 HA 0.00 0.12 0.30 -0.75 4.58 4.25 1k81A2 CYS 113 HB2 0.00 -0.11 -0.14 -0.04 2.97 2.68 1k81A2 CYS 113 HB3 0.00 0.05 0.07 -0.04 2.97 3.04 1k81A2 GLY 114 H 0.00 0.54 0.03 -0.55 8.43 8.45 1k81A2 GLY 114 HA2 0.00 0.04 0.56 -0.51 4.01 4.10 1k81A2 GLY 114 HA3 0.00 0.03 0.25 -0.51 4.01 3.78 1k81A2 LYS 115 H 0.00 0.12 0.15 -0.55 8.42 8.14 1k81A2 LYS 115 HA -0.00 0.01 0.36 -0.75 4.32 3.94 1k81A2 LYS 115 HB2 -0.00 -0.08 -0.07 -0.04 1.87 1.68 1k81A2 LYS 115 HB3 0.00 0.14 0.14 -0.04 1.79 2.03 1k81A2 LYS 115 HG2 -0.00 0.03 0.09 -0.04 1.46 1.54 1k81A2 LYS 115 HG3 -0.00 -0.01 0.07 -0.04 1.46 1.48 1k81A2 LYS 115 HD2 -0.00 -0.03 0.02 -0.04 1.69 1.64 1k81A2 LYS 115 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 1k81A2 LYS 115 HE2 -0.00 -0.02 0.02 -0.04 2.99 2.95 1k81A2 LYS 115 HE3 -0.00 0.02 0.04 -0.04 2.99 3.01 1k81A2 PRO 116 HA 0.00 0.17 0.63 -0.51 4.44 4.73 1k81A2 PRO 116 HB2 0.00 0.01 0.23 -0.04 2.28 2.48 1k81A2 PRO 116 HB3 0.00 -0.06 -0.08 -0.04 2.02 1.84 1k81A2 PRO 116 HG2 0.00 -0.00 -0.10 -0.04 2.03 1.88 1k81A2 PRO 116 HG3 0.00 0.14 -0.16 -0.04 2.03 1.97 1k81A2 PRO 116 HD2 -0.00 0.06 -0.02 -0.04 3.68 3.68 1k81A2 PRO 116 HD3 0.00 0.03 0.02 -0.04 3.65 3.66 1k81A2 ASP 117 H 0.00 0.46 0.33 -0.55 8.40 8.64 1k81A2 ASP 117 HA -0.00 0.16 0.73 -0.75 4.63 4.76 1k81A2 ASP 117 HB2 0.00 -0.01 -0.09 -0.04 2.71 2.56 1k81A2 ASP 117 HB3 0.00 -0.02 -0.05 -0.04 2.70 2.58 1k81A2 THR 118 H -0.00 0.23 0.19 -0.55 8.28 8.15 1k81A2 THR 118 HA 0.00 0.15 1.17 -0.75 4.39 4.96 1k81A2 THR 118 HB -0.00 0.04 -0.00 -0.04 4.32 4.32 1k81A2 THR 118 HG23 -0.00 0.03 -0.14 -0.04 1.22 1.07 1k81A2 LYS 119 H 0.00 0.63 0.41 -0.55 8.42 8.91 1k81A2 LYS 119 HA -0.00 0.14 0.96 -0.75 4.32 4.66 1k81A2 LYS 119 HB2 0.00 -0.08 -0.11 -0.04 1.87 1.64 1k81A2 LYS 119 HB3 0.00 -0.01 -0.06 -0.04 1.79 1.68 1k81A2 LYS 119 HG2 0.00 0.01 -0.06 -0.04 1.46 1.38 1k81A2 LYS 119 HG3 0.00 0.05 0.09 -0.04 1.46 1.56 1k81A2 LYS 119 HD2 0.00 -0.04 -0.10 -0.04 1.69 1.52 1k81A2 LYS 119 HD3 0.00 0.01 -0.05 -0.04 1.68 1.60 1k81A2 LYS 119 HE2 0.00 0.06 -0.11 -0.04 2.99 2.90 1k81A2 LYS 119 HE3 0.00 -0.03 -0.09 -0.04 2.99 2.83 1k81A2 ILE 120 H -0.00 0.22 0.21 -0.55 8.25 8.13 1k81A2 ILE 120 HA 0.01 0.15 1.18 -0.75 4.18 4.75 1k81A2 ILE 120 HB -0.01 0.06 -0.02 -0.04 1.89 1.88 1k81A2 ILE 120 HG12 -0.01 0.01 0.00 -0.04 1.49 1.45 1k81A2 ILE 120 HG13 -0.01 -0.04 0.23 -0.04 1.21 1.36 1k81A2 ILE 120 HG23 -0.00 0.02 -0.15 -0.04 0.93 0.75 1k81A2 ILE 120 HD13 -0.02 -0.00 -0.08 -0.04 0.88 0.73 1k81A2 ILE 121 H 0.02 0.58 0.36 -0.55 8.25 8.66 1k81A2 ILE 121 HA 0.01 0.15 0.98 -0.75 4.18 4.57 1k81A2 ILE 121 HB 0.02 0.01 -0.05 -0.04 1.89 1.83 1k81A2 ILE 121 HG12 0.01 -0.02 -0.06 -0.04 1.49 1.39 1k81A2 ILE 121 HG13 0.02 0.14 0.24 -0.04 1.21 1.57 1k81A2 ILE 121 HG23 0.01 -0.02 -0.22 -0.04 0.93 0.66 1k81A2 ILE 121 HD13 0.02 -0.01 -0.12 -0.04 0.88 0.72 1k81A2 LYS 122 H 0.03 0.22 0.20 -0.55 8.42 8.31 1k81A2 LYS 122 HA 0.10 0.20 1.16 -0.75 4.32 5.02 1k81A2 LYS 122 HB2 0.23 0.09 -0.13 -0.04 1.87 2.02 1k81A2 LYS 122 HB3 0.10 -0.03 -0.10 -0.04 1.79 1.72 1k81A2 LYS 122 HG2 0.04 -0.01 0.14 -0.04 1.46 1.58 1k81A2 LYS 122 HG3 0.03 0.03 -0.06 -0.04 1.46 1.42 1k81A2 LYS 122 HD2 -0.04 0.02 -0.06 -0.04 1.69 1.57 1k81A2 LYS 122 HD3 0.01 -0.13 -0.08 -0.04 1.68 1.43 1k81A2 LYS 122 HE2 0.01 -0.03 0.12 -0.04 2.99 3.05 1k81A2 LYS 122 HE3 -0.00 0.01 0.03 -0.04 2.99 2.98 1k81A2 GLU 123 H 0.05 0.58 0.29 -0.55 8.60 8.97 1k81A2 GLU 123 HA 0.02 0.15 0.95 -0.75 4.29 4.65 1k81A2 GLU 123 HB2 0.02 -0.01 -0.12 -0.04 2.09 1.94 1k81A2 GLU 123 HB3 0.01 -0.00 0.04 -0.04 1.99 1.99 1k81A2 GLU 123 HG2 0.01 -0.02 0.10 -0.04 2.34 2.39 1k81A2 GLU 123 HG3 0.01 0.01 -0.02 -0.04 2.34 2.30 1k81A2 GLY 124 H 0.02 0.14 0.13 -0.55 8.43 8.17 1k81A2 GLY 124 HA2 0.01 0.04 0.37 -0.51 4.01 3.92 1k81A2 GLY 124 HA3 -0.00 0.00 0.49 -0.51 4.01 3.99 1k81A2 ARG 125 H -0.03 0.14 0.24 -0.55 8.46 8.25 1k81A2 ARG 125 HA -0.03 0.20 0.79 -0.75 4.34 4.55 1k81A2 ARG 125 HB2 -0.02 -0.06 -0.07 -0.04 1.90 1.70 1k81A2 ARG 125 HB3 -0.05 -0.01 0.05 -0.04 1.80 1.75 1k81A2 ARG 125 HG2 -0.04 0.03 0.07 -0.04 1.67 1.69 1k81A2 ARG 125 HG3 -0.01 0.04 0.08 -0.04 1.67 1.73 1k81A2 ARG 125 HD2 -0.01 -0.04 -0.00 -0.04 3.22 3.12 1k81A2 ARG 125 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.18 1k81A2 VAL 126 H -0.08 0.45 0.04 -0.55 8.24 8.10 1k81A2 VAL 126 HA -0.32 0.50 1.06 -0.75 4.13 4.62 1k81A2 VAL 126 HB -0.05 -0.05 0.13 -0.04 2.12 2.10 1k81A2 VAL 126 HG13 -0.06 0.01 0.01 -0.04 0.97 0.89 1k81A2 VAL 126 HG23 -0.07 -0.00 -0.14 -0.04 0.95 0.70 1k81A2 HIS 127 H -0.30 0.61 0.40 -0.55 8.41 8.58 1k81A2 HIS 127 HA 0.00 0.07 0.99 -0.75 4.63 4.94 1k81A2 HIS 127 HB2 0.00 -0.01 0.01 -0.04 3.26 3.22 1k81A2 HIS 127 HB3 0.00 -0.02 -0.04 -0.04 3.20 3.09 1k81A2 HIS 127 HD2 0.00 0.02 -0.38 -0.04 6.97 6.57 1k81A2 HIS 127 HE1 0.00 -0.01 -0.08 -0.04 7.75 7.61 1k81A2 LEU 128 H 0.08 0.53 0.39 -0.55 8.37 8.83 1k81A2 LEU 128 HA 0.04 0.23 1.13 -0.75 4.35 5.00 1k81A2 LEU 128 HB2 0.03 0.07 0.16 -0.04 1.64 1.85 1k81A2 LEU 128 HB3 0.02 -0.01 -0.05 -0.04 1.64 1.56 1k81A2 LEU 128 HG 0.01 0.02 -0.31 -0.04 1.64 1.32 1k81A2 LEU 128 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.81 1k81A2 LEU 128 HD23 0.01 0.03 -0.09 -0.04 0.89 0.79 1k81A2 LEU 129 H 0.02 0.55 0.37 -0.55 8.37 8.77 1k81A2 LEU 129 HA 0.01 0.11 1.08 -0.75 4.35 4.80 1k81A2 LEU 129 HB2 0.02 -0.01 -0.00 -0.04 1.64 1.60 1k81A2 LEU 129 HB3 0.01 -0.02 0.14 -0.04 1.64 1.73 1k81A2 LEU 129 HG 0.01 0.05 0.03 -0.04 1.64 1.69 1k81A2 LEU 129 HD13 0.00 -0.01 -0.07 -0.04 0.93 0.82 1k81A2 LEU 129 HD23 0.01 -0.01 -0.28 -0.04 0.89 0.56 1k81A2 LYS 130 H 0.01 0.57 0.48 -0.55 8.42 8.92 1k81A2 LYS 130 HA 0.01 0.34 1.16 -0.75 4.32 5.07 1k81A2 LYS 130 HB2 0.01 0.03 0.07 -0.04 1.87 1.93 1k81A2 LYS 130 HB3 0.00 -0.05 -0.10 -0.04 1.79 1.60 1k81A2 LYS 130 HG2 0.01 0.00 -0.05 -0.04 1.46 1.37 1k81A2 LYS 130 HG3 0.01 0.03 -0.27 -0.04 1.46 1.19 1k81A2 LYS 130 HD2 0.01 -0.01 -0.14 -0.04 1.69 1.51 1k81A2 LYS 130 HD3 0.01 -0.02 -0.10 -0.04 1.68 1.52 1k81A2 LYS 130 HE2 0.01 0.01 -0.10 -0.04 2.99 2.87 1k81A2 LYS 130 HE3 0.01 -0.00 -0.09 -0.04 2.99 2.86 1k81A2 CYS 131 H 0.00 0.54 0.39 -0.55 8.50 8.88 1k81A2 CYS 131 HA 0.00 0.17 1.15 -0.75 4.58 5.14 1k81A2 CYS 131 HB2 0.00 0.06 0.00 -0.04 2.97 2.99 1k81A2 CYS 131 HB3 0.00 -0.11 0.15 -0.04 2.97 2.98 1k81A2 MET 132 H 0.00 0.57 0.30 -0.55 8.47 8.79 1k81A2 MET 132 HA 0.00 0.06 1.00 -0.75 4.52 4.83 1k81A2 MET 132 HB2 0.00 0.03 0.07 -0.04 2.15 2.21 1k81A2 MET 132 HB3 0.00 0.06 -0.05 -0.04 2.03 2.00 1k81A2 MET 132 HG2 0.00 -0.01 -0.22 -0.04 2.63 2.36 1k81A2 MET 132 HG3 0.00 0.04 -0.07 -0.04 2.56 2.49 1k81A2 MET 132 HE3 0.00 0.02 -0.04 -0.04 2.10 2.04 1k81A2 ALA 133 H 0.00 0.15 0.14 -0.55 8.40 8.14 1k81A2 ALA 133 HA 0.00 0.10 0.35 -0.75 4.34 4.04 1k81A2 ALA 133 HB3 0.00 0.03 0.15 -0.04 1.41 1.55 1k81A2 CYS 134 H 0.00 0.07 -0.18 -0.55 8.50 7.85 1k81A2 CYS 134 HA 0.00 0.25 0.80 -0.75 4.58 4.88 1k81A2 CYS 134 HB2 0.00 0.01 0.01 -0.04 2.97 2.94 1k81A2 CYS 134 HB3 0.00 -0.04 -0.15 -0.04 2.97 2.74 1k81A2 GLY 135 H 0.00 -0.18 0.08 -0.55 8.43 7.79 1k81A2 GLY 135 HA2 0.00 0.07 0.44 -0.51 4.01 4.01 1k81A2 GLY 135 HA3 0.00 0.08 0.43 -0.51 4.01 4.01 1k81A2 ALA 136 H 0.00 0.28 0.21 -0.55 8.40 8.35 1k81A2 ALA 136 HA 0.00 0.23 1.00 -0.75 4.34 4.82 1k81A2 ALA 136 HB3 0.00 0.01 -0.04 -0.04 1.41 1.34 1k81A2 ILE 137 H 0.00 0.24 0.21 -0.55 8.25 8.15 1k81A2 ILE 137 HA 0.01 0.37 1.18 -0.75 4.18 4.98 1k81A2 ILE 137 HB 0.01 0.02 -0.04 -0.04 1.89 1.83 1k81A2 ILE 137 HG12 0.00 0.00 0.01 -0.04 1.49 1.46 1k81A2 ILE 137 HG13 0.00 -0.00 0.23 -0.04 1.21 1.40 1k81A2 ILE 137 HG23 0.00 -0.01 -0.22 -0.04 0.93 0.66 1k81A2 ILE 137 HD13 0.00 -0.00 -0.04 -0.04 0.88 0.80 1k81A2 ARG 138 H 0.01 0.54 0.35 -0.55 8.46 8.81 1k81A2 ARG 138 HA 0.01 0.22 0.99 -0.75 4.34 4.80 1k81A2 ARG 138 HB2 0.01 -0.03 -0.11 -0.04 1.90 1.73 1k81A2 ARG 138 HB3 0.01 -0.07 0.03 -0.04 1.80 1.73 1k81A2 ARG 138 HG2 0.01 0.13 -0.05 -0.04 1.67 1.73 1k81A2 ARG 138 HG3 0.01 0.02 0.06 -0.04 1.67 1.72 1k81A2 ARG 138 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.15 1k81A2 ARG 138 HD3 0.01 -0.01 -0.05 -0.04 3.22 3.12 1k81A2 PRO 139 HA 0.01 0.14 0.73 -0.51 4.44 4.81 1k81A2 PRO 139 HB2 -0.00 0.02 -0.02 -0.04 2.28 2.24 1k81A2 PRO 139 HB3 0.00 0.01 0.05 -0.04 2.02 2.04 1k81A2 PRO 139 HG2 0.00 0.01 0.13 -0.04 2.03 2.13 1k81A2 PRO 139 HG3 0.00 0.04 0.09 -0.04 2.03 2.11 1k81A2 PRO 139 HD2 0.01 0.09 0.26 -0.04 3.68 3.99 1k81A2 PRO 139 HD3 0.00 0.18 0.27 -0.04 3.65 4.07 1k81A2 ILE 140 H 0.01 0.59 0.39 -0.55 8.25 8.69 1k81A2 ILE 140 HA 0.01 0.06 0.74 -0.75 4.18 4.24 1k81A2 ILE 140 HB 0.06 -0.06 0.03 -0.04 1.89 1.88 1k81A2 ILE 140 HG12 0.05 -0.00 -0.12 -0.04 1.49 1.38 1k81A2 ILE 140 HG13 0.11 0.14 0.05 -0.04 1.21 1.47 1k81A2 ILE 140 HG23 0.02 -0.01 -0.21 -0.04 0.93 0.70 1k81A2 ILE 140 HD13 0.08 -0.03 -0.14 -0.04 0.88 0.75 1k81A2 ARG 141 H 0.00 0.09 0.13 -0.55 8.46 8.14 1k81A2 ARG 141 HA -0.03 -0.03 0.48 -0.75 4.34 4.01 1k81A2 ARG 141 HB2 -0.01 -0.03 -0.35 -0.04 1.90 1.47 1k81A2 ARG 141 HB3 -0.42 0.10 0.27 -0.04 1.80 1.72 1k81A2 ARG 141 HG2 0.05 -0.04 0.08 -0.04 1.67 1.71 1k81A2 ARG 141 HG3 0.26 -0.03 -0.02 -0.04 1.67 1.84 1k81A2 ARG 141 HD2 -0.14 0.18 0.01 -0.04 3.22 3.23 1k81A2 ARG 141 HD3 0.00 -0.02 0.04 -0.04 3.22 3.21 1k81A2 MET 142 H -0.04 0.02 0.13 -0.55 8.47 8.04 1k81A2 MET 142 HA -0.06 0.23 0.83 -0.75 4.52 4.76 1k81A2 MET 142 HB2 -0.02 -0.05 0.06 -0.04 2.15 2.09 1k81A2 MET 142 HB3 -0.02 0.07 0.10 -0.04 2.03 2.13 1k81A2 MET 142 HG2 -0.03 0.01 0.02 -0.04 2.63 2.59 1k81A2 MET 142 HG3 -0.03 -0.00 -0.21 -0.04 2.56 2.28 1k81A2 MET 142 HE3 -0.01 0.01 0.00 -0.04 2.10 2.06 1k81A2 ILE 143 H -0.03 0.18 0.05 -0.55 8.25 7.90 1k81A2 ILE 143 HA -0.03 0.26 0.71 -0.75 4.18 4.37 1k81A2 ILE 143 HB -0.04 0.11 -0.15 -0.04 1.89 1.77 1k81A2 ILE 143 HG12 -0.01 -0.02 0.04 -0.04 1.49 1.46 1k81A2 ILE 143 HG13 -0.02 0.04 0.07 -0.04 1.21 1.26 1k81A2 ILE 143 HG23 -0.02 -0.01 0.03 -0.04 0.93 0.88 1k81A2 ILE 143 HD13 -0.02 -0.00 0.00 -0.04 0.88 0.82