============================================================================= 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 4.820 -5.714 12.520 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k81A4 VAL 108 H 0.00 0.13 0.02 -0.55 8.24 7.84 1k81A4 VAL 108 HA 0.00 0.02 0.10 -0.75 4.13 3.50 1k81A4 VAL 108 HB 0.00 -0.05 0.03 -0.04 2.12 2.07 1k81A4 VAL 108 HG13 0.00 -0.01 -0.21 -0.04 0.97 0.72 1k81A4 VAL 108 HG23 0.00 0.01 -0.01 -0.04 0.95 0.91 1k81A4 ILE 109 H 0.00 0.11 0.02 -0.55 8.25 7.84 1k81A4 ILE 109 HA 0.00 0.11 0.39 -0.75 4.18 3.93 1k81A4 ILE 109 HB 0.00 -0.05 0.06 -0.04 1.89 1.86 1k81A4 ILE 109 HG12 0.00 0.06 0.01 -0.04 1.49 1.52 1k81A4 ILE 109 HG13 0.00 -0.07 0.06 -0.04 1.21 1.16 1k81A4 ILE 109 HG23 0.00 0.01 -0.07 -0.04 0.93 0.83 1k81A4 ILE 109 HD13 0.00 0.01 0.00 -0.04 0.88 0.85 1k81A4 CYS 110 H 0.00 0.09 -0.19 -0.55 8.50 7.85 1k81A4 CYS 110 HA 0.00 0.16 0.76 -0.75 4.58 4.74 1k81A4 CYS 110 HB2 0.00 0.02 0.10 -0.04 2.97 3.05 1k81A4 CYS 110 HB3 0.00 -0.05 0.10 -0.04 2.97 2.98 1k81A4 ARG 111 H 0.00 0.39 -0.13 -0.55 8.46 8.17 1k81A4 ARG 111 HA 0.00 0.18 0.79 -0.75 4.34 4.56 1k81A4 ARG 111 HB2 0.00 0.20 -0.12 -0.04 1.90 1.94 1k81A4 ARG 111 HB3 0.00 0.02 0.08 -0.04 1.80 1.86 1k81A4 ARG 111 HG2 0.00 -0.00 0.07 -0.04 1.67 1.69 1k81A4 ARG 111 HG3 0.00 -0.02 -0.04 -0.04 1.67 1.56 1k81A4 ARG 111 HD2 0.00 -0.02 0.01 -0.04 3.22 3.16 1k81A4 ARG 111 HD3 0.00 0.03 0.01 -0.04 3.22 3.22 1k81A4 GLU 112 H 0.00 -0.12 -0.19 -0.55 8.60 7.75 1k81A4 GLU 112 HA 0.00 0.29 0.88 -0.75 4.29 4.71 1k81A4 GLU 112 HB2 0.00 0.08 -0.02 -0.04 2.09 2.11 1k81A4 GLU 112 HB3 0.00 0.05 -0.07 -0.04 1.99 1.94 1k81A4 GLU 112 HG2 0.00 -0.11 0.07 -0.04 2.34 2.26 1k81A4 GLU 112 HG3 0.00 -0.05 -0.01 -0.04 2.34 2.24 1k81A4 CYS 113 H 0.00 -0.12 -0.02 -0.55 8.50 7.81 1k81A4 CYS 113 HA 0.00 0.17 0.26 -0.75 4.58 4.25 1k81A4 CYS 113 HB2 0.00 0.14 -0.17 -0.04 2.97 2.90 1k81A4 CYS 113 HB3 0.00 -0.14 -0.13 -0.04 2.97 2.66 1k81A4 GLY 114 H 0.00 -0.07 -0.24 -0.55 8.43 7.58 1k81A4 GLY 114 HA2 0.00 -0.08 0.28 -0.51 4.01 3.70 1k81A4 GLY 114 HA3 0.00 0.16 0.19 -0.51 4.01 3.85 1k81A4 LYS 115 H -0.00 0.03 0.06 -0.55 8.42 7.96 1k81A4 LYS 115 HA -0.00 -0.01 0.33 -0.75 4.32 3.88 1k81A4 LYS 115 HB2 -0.00 -0.07 -0.12 -0.04 1.87 1.63 1k81A4 LYS 115 HB3 -0.00 0.10 0.20 -0.04 1.79 2.04 1k81A4 LYS 115 HG2 -0.00 -0.04 0.07 -0.04 1.46 1.46 1k81A4 LYS 115 HG3 -0.00 -0.02 0.04 -0.04 1.46 1.43 1k81A4 LYS 115 HD2 -0.00 -0.04 0.04 -0.04 1.69 1.65 1k81A4 LYS 115 HD3 -0.00 0.06 0.10 -0.04 1.68 1.80 1k81A4 LYS 115 HE2 -0.00 0.15 -0.07 -0.04 2.99 3.02 1k81A4 LYS 115 HE3 -0.00 -0.05 0.01 -0.04 2.99 2.91 1k81A4 PRO 116 HA 0.00 0.22 0.65 -0.51 4.44 4.80 1k81A4 PRO 116 HB2 0.00 0.14 0.27 -0.04 2.28 2.64 1k81A4 PRO 116 HB3 0.00 0.06 -0.09 -0.04 2.02 1.95 1k81A4 PRO 116 HG2 0.00 0.03 -0.16 -0.04 2.03 1.86 1k81A4 PRO 116 HG3 0.00 -0.17 -0.26 -0.04 2.03 1.57 1k81A4 PRO 116 HD2 -0.00 0.09 -0.12 -0.04 3.68 3.61 1k81A4 PRO 116 HD3 -0.00 -0.11 -0.20 -0.04 3.65 3.30 1k81A4 ASP 117 H 0.00 0.47 0.31 -0.55 8.40 8.62 1k81A4 ASP 117 HA -0.00 0.22 0.98 -0.75 4.63 5.08 1k81A4 ASP 117 HB2 0.00 -0.01 0.12 -0.04 2.71 2.79 1k81A4 ASP 117 HB3 0.00 -0.01 -0.03 -0.04 2.70 2.62 1k81A4 THR 118 H -0.00 0.24 0.19 -0.55 8.28 8.16 1k81A4 THR 118 HA 0.00 0.17 1.14 -0.75 4.39 4.94 1k81A4 THR 118 HB -0.00 0.03 -0.01 -0.04 4.32 4.29 1k81A4 THR 118 HG23 -0.00 0.01 -0.20 -0.04 1.22 0.99 1k81A4 LYS 119 H 0.00 0.58 0.37 -0.55 8.42 8.81 1k81A4 LYS 119 HA -0.00 0.15 0.94 -0.75 4.32 4.66 1k81A4 LYS 119 HB2 0.00 -0.04 -0.14 -0.04 1.87 1.65 1k81A4 LYS 119 HB3 0.00 -0.00 0.05 -0.04 1.79 1.80 1k81A4 LYS 119 HG2 0.00 -0.02 -0.08 -0.04 1.46 1.33 1k81A4 LYS 119 HG3 0.00 0.03 -0.09 -0.04 1.46 1.36 1k81A4 LYS 119 HD2 0.00 0.00 -0.01 -0.04 1.69 1.64 1k81A4 LYS 119 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.63 1k81A4 LYS 119 HE2 -0.00 0.00 0.07 -0.04 2.99 3.02 1k81A4 LYS 119 HE3 -0.00 -0.08 0.17 -0.04 2.99 3.04 1k81A4 ILE 120 H -0.00 0.23 0.21 -0.55 8.25 8.13 1k81A4 ILE 120 HA 0.01 0.19 1.16 -0.75 4.18 4.78 1k81A4 ILE 120 HB -0.01 -0.01 0.06 -0.04 1.89 1.89 1k81A4 ILE 120 HG12 -0.00 0.03 -0.15 -0.04 1.49 1.33 1k81A4 ILE 120 HG13 -0.00 -0.12 -0.38 -0.04 1.21 0.67 1k81A4 ILE 120 HG23 -0.01 0.04 -0.09 -0.04 0.93 0.84 1k81A4 ILE 120 HD13 -0.02 0.01 -0.08 -0.04 0.88 0.75 1k81A4 ILE 121 H 0.02 0.60 0.36 -0.55 8.25 8.68 1k81A4 ILE 121 HA 0.01 0.15 0.98 -0.75 4.18 4.58 1k81A4 ILE 121 HB 0.02 -0.00 0.06 -0.04 1.89 1.92 1k81A4 ILE 121 HG12 0.01 -0.10 -0.36 -0.04 1.49 1.00 1k81A4 ILE 121 HG13 0.01 0.00 -0.11 -0.04 1.21 1.07 1k81A4 ILE 121 HG23 0.01 -0.01 -0.07 -0.04 0.93 0.82 1k81A4 ILE 121 HD13 0.01 0.02 -0.08 -0.04 0.88 0.78 1k81A4 LYS 122 H 0.03 0.22 0.20 -0.55 8.42 8.31 1k81A4 LYS 122 HA 0.10 0.22 1.16 -0.75 4.32 5.05 1k81A4 LYS 122 HB2 0.07 -0.01 0.02 -0.04 1.87 1.90 1k81A4 LYS 122 HB3 0.26 0.08 -0.10 -0.04 1.79 1.99 1k81A4 LYS 122 HG2 -0.01 0.01 -0.14 -0.04 1.46 1.28 1k81A4 LYS 122 HG3 0.04 -0.12 -0.64 -0.04 1.46 0.70 1k81A4 LYS 122 HD2 -0.01 0.01 -0.04 -0.04 1.69 1.61 1k81A4 LYS 122 HD3 -0.12 0.02 -0.09 -0.04 1.68 1.44 1k81A4 LYS 122 HE2 -0.02 -0.06 -0.31 -0.04 2.99 2.56 1k81A4 LYS 122 HE3 -0.03 0.03 -0.06 -0.04 2.99 2.89 1k81A4 GLU 123 H 0.05 0.59 0.30 -0.55 8.60 8.99 1k81A4 GLU 123 HA 0.02 0.15 0.94 -0.75 4.29 4.66 1k81A4 GLU 123 HB2 0.01 0.01 0.05 -0.04 2.09 2.12 1k81A4 GLU 123 HB3 0.01 -0.01 -0.06 -0.04 1.99 1.88 1k81A4 GLU 123 HG2 0.02 0.09 -0.14 -0.04 2.34 2.27 1k81A4 GLU 123 HG3 0.01 -0.00 -0.07 -0.04 2.34 2.24 1k81A4 GLY 124 H 0.01 0.15 0.13 -0.55 8.43 8.18 1k81A4 GLY 124 HA2 0.01 0.04 0.39 -0.51 4.01 3.94 1k81A4 GLY 124 HA3 -0.00 0.01 0.49 -0.51 4.01 4.00 1k81A4 ARG 125 H -0.03 0.15 0.31 -0.55 8.46 8.34 1k81A4 ARG 125 HA -0.03 0.18 0.78 -0.75 4.34 4.52 1k81A4 ARG 125 HB2 -0.04 -0.00 0.21 -0.04 1.90 2.02 1k81A4 ARG 125 HB3 -0.02 -0.00 -0.07 -0.04 1.80 1.67 1k81A4 ARG 125 HG2 -0.06 0.07 -0.06 -0.04 1.67 1.58 1k81A4 ARG 125 HG3 -0.04 -0.01 0.05 -0.04 1.67 1.63 1k81A4 ARG 125 HD2 -0.02 0.01 0.00 -0.04 3.22 3.18 1k81A4 ARG 125 HD3 -0.02 -0.06 -0.04 -0.04 3.22 3.05 1k81A4 VAL 126 H -0.08 0.48 0.16 -0.55 8.24 8.25 1k81A4 VAL 126 HA -0.32 0.48 1.12 -0.75 4.13 4.66 1k81A4 VAL 126 HB -0.07 0.01 -0.00 -0.04 2.12 2.01 1k81A4 VAL 126 HG13 -0.07 -0.01 -0.02 -0.04 0.97 0.83 1k81A4 VAL 126 HG23 -0.03 -0.03 0.16 -0.04 0.95 1.01 1k81A4 HIS 127 H -0.30 0.57 0.34 -0.55 8.41 8.48 1k81A4 HIS 127 HA 0.00 0.12 1.00 -0.75 4.63 4.99 1k81A4 HIS 127 HB2 0.00 -0.02 0.01 -0.04 3.26 3.21 1k81A4 HIS 127 HB3 0.00 -0.00 -0.04 -0.04 3.20 3.11 1k81A4 HIS 127 HD2 0.00 0.03 -0.37 -0.04 6.97 6.59 1k81A4 HIS 127 HE1 0.00 -0.01 -0.08 -0.04 7.75 7.62 1k81A4 LEU 128 H 0.08 0.58 0.39 -0.55 8.37 8.88 1k81A4 LEU 128 HA 0.04 0.20 1.08 -0.75 4.35 4.92 1k81A4 LEU 128 HB2 0.03 0.04 0.13 -0.04 1.64 1.80 1k81A4 LEU 128 HB3 0.02 -0.00 -0.03 -0.04 1.64 1.59 1k81A4 LEU 128 HG 0.02 0.01 -0.48 -0.04 1.64 1.15 1k81A4 LEU 128 HD13 0.01 0.01 -0.08 -0.04 0.93 0.84 1k81A4 LEU 128 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.76 1k81A4 LEU 129 H 0.02 0.54 0.35 -0.55 8.37 8.73 1k81A4 LEU 129 HA 0.01 0.16 1.14 -0.75 4.35 4.91 1k81A4 LEU 129 HB2 0.01 -0.03 0.13 -0.04 1.64 1.72 1k81A4 LEU 129 HB3 0.01 0.02 0.02 -0.04 1.64 1.64 1k81A4 LEU 129 HG 0.04 -0.05 -0.28 -0.04 1.64 1.31 1k81A4 LEU 129 HD13 0.02 -0.00 -0.08 -0.04 0.93 0.82 1k81A4 LEU 129 HD23 0.01 0.01 -0.10 -0.04 0.89 0.76 1k81A4 LYS 130 H 0.01 0.59 0.42 -0.55 8.42 8.88 1k81A4 LYS 130 HA 0.01 0.25 1.09 -0.75 4.32 4.91 1k81A4 LYS 130 HB2 0.01 0.02 0.05 -0.04 1.87 1.90 1k81A4 LYS 130 HB3 0.00 -0.03 -0.11 -0.04 1.79 1.61 1k81A4 LYS 130 HG2 0.01 0.06 -0.14 -0.04 1.46 1.34 1k81A4 LYS 130 HG3 0.01 -0.01 -0.12 -0.04 1.46 1.29 1k81A4 LYS 130 HD2 0.00 0.02 -0.09 -0.04 1.69 1.59 1k81A4 LYS 130 HD3 0.00 0.00 -0.11 -0.04 1.68 1.53 1k81A4 LYS 130 HE2 0.00 0.01 -0.09 -0.04 2.99 2.87 1k81A4 LYS 130 HE3 0.00 -0.02 -0.12 -0.04 2.99 2.82 1k81A4 CYS 131 H 0.00 0.53 0.35 -0.55 8.50 8.83 1k81A4 CYS 131 HA 0.00 0.23 1.14 -0.75 4.58 5.20 1k81A4 CYS 131 HB2 0.00 0.03 -0.03 -0.04 2.97 2.93 1k81A4 CYS 131 HB3 0.00 -0.04 0.15 -0.04 2.97 3.04 1k81A4 MET 132 H 0.00 0.61 0.31 -0.55 8.47 8.84 1k81A4 MET 132 HA 0.00 0.06 1.03 -0.75 4.52 4.85 1k81A4 MET 132 HB2 0.00 0.03 0.13 -0.04 2.15 2.27 1k81A4 MET 132 HB3 0.00 0.07 -0.01 -0.04 2.03 2.05 1k81A4 MET 132 HG2 0.00 0.05 -0.03 -0.04 2.63 2.61 1k81A4 MET 132 HG3 0.00 -0.00 -0.22 -0.04 2.56 2.30 1k81A4 MET 132 HE3 0.00 -0.04 -0.23 -0.04 2.10 1.79 1k81A4 ALA 133 H 0.00 0.14 0.14 -0.55 8.40 8.13 1k81A4 ALA 133 HA 0.00 0.11 0.38 -0.75 4.34 4.08 1k81A4 ALA 133 HB3 0.00 0.03 0.18 -0.04 1.41 1.58 1k81A4 CYS 134 H 0.00 0.05 -0.12 -0.55 8.50 7.88 1k81A4 CYS 134 HA 0.00 0.30 0.81 -0.75 4.58 4.94 1k81A4 CYS 134 HB2 0.00 0.08 0.04 -0.04 2.97 3.05 1k81A4 CYS 134 HB3 0.00 -0.11 -0.04 -0.04 2.97 2.78 1k81A4 GLY 135 H 0.00 -0.22 0.09 -0.55 8.43 7.76 1k81A4 GLY 135 HA2 0.00 0.07 0.45 -0.51 4.01 4.02 1k81A4 GLY 135 HA3 0.00 0.09 0.42 -0.51 4.01 4.01 1k81A4 ALA 136 H 0.00 0.27 0.18 -0.55 8.40 8.31 1k81A4 ALA 136 HA 0.00 0.24 0.97 -0.75 4.34 4.80 1k81A4 ALA 136 HB3 0.00 -0.00 -0.11 -0.04 1.41 1.26 1k81A4 ILE 137 H 0.00 0.26 0.20 -0.55 8.25 8.16 1k81A4 ILE 137 HA 0.01 0.34 1.19 -0.75 4.18 4.96 1k81A4 ILE 137 HB 0.00 -0.05 -0.08 -0.04 1.89 1.73 1k81A4 ILE 137 HG12 0.01 -0.04 -0.27 -0.04 1.49 1.15 1k81A4 ILE 137 HG13 0.01 0.24 0.04 -0.04 1.21 1.45 1k81A4 ILE 137 HG23 0.00 -0.01 0.06 -0.04 0.93 0.94 1k81A4 ILE 137 HD13 0.01 -0.02 -0.11 -0.04 0.88 0.72 1k81A4 ARG 138 H 0.01 0.52 0.34 -0.55 8.46 8.78 1k81A4 ARG 138 HA 0.01 0.23 0.99 -0.75 4.34 4.81 1k81A4 ARG 138 HB2 0.01 0.09 -0.01 -0.04 1.90 1.95 1k81A4 ARG 138 HB3 0.01 -0.01 -0.11 -0.04 1.80 1.64 1k81A4 ARG 138 HG2 0.01 0.00 0.22 -0.04 1.67 1.87 1k81A4 ARG 138 HG3 0.01 0.01 -0.07 -0.04 1.67 1.58 1k81A4 ARG 138 HD2 0.01 0.00 -0.09 -0.04 3.22 3.10 1k81A4 ARG 138 HD3 0.01 -0.01 -0.15 -0.04 3.22 3.03 1k81A4 PRO 139 HA 0.01 0.15 0.75 -0.51 4.44 4.85 1k81A4 PRO 139 HB2 -0.00 0.02 -0.02 -0.04 2.28 2.24 1k81A4 PRO 139 HB3 0.00 0.02 0.05 -0.04 2.02 2.04 1k81A4 PRO 139 HG2 0.00 0.02 0.09 -0.04 2.03 2.10 1k81A4 PRO 139 HG3 0.00 0.05 0.08 -0.04 2.03 2.12 1k81A4 PRO 139 HD2 0.01 0.09 0.27 -0.04 3.68 4.00 1k81A4 PRO 139 HD3 0.00 0.19 0.28 -0.04 3.65 4.08 1k81A4 ILE 140 H 0.01 0.57 0.34 -0.55 8.25 8.62 1k81A4 ILE 140 HA 0.01 0.07 0.71 -0.75 4.18 4.22 1k81A4 ILE 140 HB 0.06 -0.04 0.01 -0.04 1.89 1.88 1k81A4 ILE 140 HG12 0.06 0.01 -0.18 -0.04 1.49 1.34 1k81A4 ILE 140 HG13 0.11 0.15 0.12 -0.04 1.21 1.55 1k81A4 ILE 140 HG23 0.03 0.04 -0.09 -0.04 0.93 0.87 1k81A4 ILE 140 HD13 0.12 -0.02 -0.13 -0.04 0.88 0.81 1k81A4 ARG 141 H -0.00 0.13 0.14 -0.55 8.46 8.18 1k81A4 ARG 141 HA -0.04 0.01 0.38 -0.75 4.34 3.94 1k81A4 ARG 141 HB2 -0.38 0.05 0.34 -0.04 1.90 1.87 1k81A4 ARG 141 HB3 -0.17 0.08 0.21 -0.04 1.80 1.88 1k81A4 ARG 141 HG2 0.13 -0.08 -0.32 -0.04 1.67 1.36 1k81A4 ARG 141 HG3 0.19 0.03 -0.06 -0.04 1.67 1.79 1k81A4 ARG 141 HD2 0.07 0.02 -0.00 -0.04 3.22 3.27 1k81A4 ARG 141 HD3 0.01 0.03 0.07 -0.04 3.22 3.28 1k81A4 MET 142 H -0.03 0.09 -0.02 -0.55 8.47 7.96 1k81A4 MET 142 HA -0.06 0.21 0.93 -0.75 4.52 4.85 1k81A4 MET 142 HB2 -0.02 0.02 0.01 -0.04 2.15 2.12 1k81A4 MET 142 HB3 -0.03 0.03 -0.12 -0.04 2.03 1.87 1k81A4 MET 142 HG2 -0.02 -0.05 -0.09 -0.04 2.63 2.43 1k81A4 MET 142 HG3 -0.02 0.00 0.17 -0.04 2.56 2.67 1k81A4 MET 142 HE3 -0.01 0.01 -0.05 -0.04 2.10 2.01 1k81A4 ILE 143 H -0.04 0.18 -0.06 -0.55 8.25 7.77 1k81A4 ILE 143 HA -0.02 0.22 0.61 -0.75 4.18 4.24 1k81A4 ILE 143 HB -0.02 0.04 -0.00 -0.04 1.89 1.86 1k81A4 ILE 143 HG12 -0.01 0.02 -0.09 -0.04 1.49 1.36 1k81A4 ILE 143 HG13 -0.02 0.25 -0.46 -0.04 1.21 0.94 1k81A4 ILE 143 HG23 -0.01 0.01 0.03 -0.04 0.93 0.92 1k81A4 ILE 143 HD13 -0.03 -0.02 -0.25 -0.04 0.88 0.54