============================================================================= 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 6.391 -4.681 14.289 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k81A8 VAL 108 H 0.00 0.12 0.05 -0.55 8.24 7.86 1k81A8 VAL 108 HA 0.00 0.00 0.14 -0.75 4.13 3.52 1k81A8 VAL 108 HB 0.00 -0.05 0.06 -0.04 2.12 2.09 1k81A8 VAL 108 HG13 0.00 -0.00 -0.18 -0.04 0.97 0.74 1k81A8 VAL 108 HG23 -0.00 0.01 -0.00 -0.04 0.95 0.91 1k81A8 ILE 109 H 0.00 0.11 0.05 -0.55 8.25 7.85 1k81A8 ILE 109 HA 0.00 0.13 0.35 -0.75 4.18 3.91 1k81A8 ILE 109 HB 0.00 0.02 0.09 -0.04 1.89 1.95 1k81A8 ILE 109 HG12 0.00 0.03 -0.05 -0.04 1.49 1.43 1k81A8 ILE 109 HG13 0.00 -0.04 -0.34 -0.04 1.21 0.79 1k81A8 ILE 109 HG23 0.00 0.00 -0.05 -0.04 0.93 0.84 1k81A8 ILE 109 HD13 0.00 0.03 0.04 -0.04 0.88 0.91 1k81A8 CYS 110 H 0.00 0.07 -0.28 -0.55 8.50 7.75 1k81A8 CYS 110 HA 0.00 0.03 0.26 -0.75 4.58 4.12 1k81A8 CYS 110 HB2 0.00 0.30 -0.46 -0.04 2.97 2.76 1k81A8 CYS 110 HB3 0.00 -0.20 0.16 -0.04 2.97 2.89 1k81A8 ARG 111 H 0.00 0.57 -0.09 -0.55 8.46 8.39 1k81A8 ARG 111 HA 0.00 0.04 0.27 -0.75 4.34 3.90 1k81A8 ARG 111 HB2 0.00 -0.05 -0.42 -0.04 1.90 1.39 1k81A8 ARG 111 HB3 0.00 0.05 0.01 -0.04 1.80 1.82 1k81A8 ARG 111 HG2 0.00 -0.06 0.09 -0.04 1.67 1.67 1k81A8 ARG 111 HG3 0.00 0.19 0.26 -0.04 1.67 2.08 1k81A8 ARG 111 HD2 0.00 -0.00 0.01 -0.04 3.22 3.18 1k81A8 ARG 111 HD3 0.00 0.03 0.01 -0.04 3.22 3.22 1k81A8 GLU 112 H 0.00 0.06 0.04 -0.55 8.60 8.15 1k81A8 GLU 112 HA 0.00 0.23 0.78 -0.75 4.29 4.55 1k81A8 GLU 112 HB2 0.00 -0.05 0.12 -0.04 2.09 2.13 1k81A8 GLU 112 HB3 0.00 0.20 0.31 -0.04 1.99 2.46 1k81A8 GLU 112 HG2 0.00 -0.01 0.08 -0.04 2.34 2.37 1k81A8 GLU 112 HG3 0.00 0.11 -0.08 -0.04 2.34 2.32 1k81A8 CYS 113 H 0.00 0.10 -0.00 -0.55 8.50 8.05 1k81A8 CYS 113 HA 0.00 -0.01 0.58 -0.75 4.58 4.39 1k81A8 CYS 113 HB2 0.00 -0.07 0.12 -0.04 2.97 2.98 1k81A8 CYS 113 HB3 0.00 0.14 -0.04 -0.04 2.97 3.03 1k81A8 GLY 114 H 0.00 0.02 0.17 -0.55 8.43 8.07 1k81A8 GLY 114 HA2 0.00 0.08 0.32 -0.51 4.01 3.90 1k81A8 GLY 114 HA3 0.00 0.09 0.35 -0.51 4.01 3.94 1k81A8 LYS 115 H 0.00 -0.02 0.03 -0.55 8.42 7.88 1k81A8 LYS 115 HA 0.00 0.08 0.43 -0.75 4.32 4.08 1k81A8 LYS 115 HB2 0.00 -0.08 -0.29 -0.04 1.87 1.46 1k81A8 LYS 115 HB3 0.00 -0.01 0.04 -0.04 1.79 1.77 1k81A8 LYS 115 HG2 0.00 -0.07 0.08 -0.04 1.46 1.43 1k81A8 LYS 115 HG3 0.00 0.11 0.35 -0.04 1.46 1.88 1k81A8 LYS 115 HD2 0.00 -0.03 0.07 -0.04 1.69 1.69 1k81A8 LYS 115 HD3 0.00 -0.01 -0.06 -0.04 1.68 1.57 1k81A8 LYS 115 HE2 0.00 -0.02 0.02 -0.04 2.99 2.94 1k81A8 LYS 115 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 1k81A8 PRO 116 HA 0.00 0.06 0.35 -0.51 4.44 4.34 1k81A8 PRO 116 HB2 0.00 0.19 0.18 -0.04 2.28 2.61 1k81A8 PRO 116 HB3 0.00 0.01 0.06 -0.04 2.02 2.04 1k81A8 PRO 116 HG2 0.00 -0.04 0.07 -0.04 2.03 2.01 1k81A8 PRO 116 HG3 0.00 0.07 0.08 -0.04 2.03 2.14 1k81A8 PRO 116 HD2 0.00 -0.09 0.27 -0.04 3.68 3.82 1k81A8 PRO 116 HD3 0.00 0.18 0.16 -0.04 3.65 3.95 1k81A8 ASP 117 H 0.00 0.46 0.29 -0.55 8.40 8.60 1k81A8 ASP 117 HA -0.00 0.05 0.30 -0.75 4.63 4.23 1k81A8 ASP 117 HB2 -0.00 0.04 -0.45 -0.04 2.71 2.26 1k81A8 ASP 117 HB3 -0.00 -0.05 0.09 -0.04 2.70 2.70 1k81A8 THR 118 H -0.00 0.26 0.20 -0.55 8.28 8.19 1k81A8 THR 118 HA 0.00 0.01 1.13 -0.75 4.39 4.78 1k81A8 THR 118 HB 0.00 0.05 0.05 -0.04 4.32 4.38 1k81A8 THR 118 HG23 -0.00 0.03 -0.18 -0.04 1.22 1.03 1k81A8 LYS 119 H 0.00 0.42 0.36 -0.55 8.42 8.65 1k81A8 LYS 119 HA -0.00 0.15 0.99 -0.75 4.32 4.70 1k81A8 LYS 119 HB2 0.00 -0.03 0.05 -0.04 1.87 1.84 1k81A8 LYS 119 HB3 0.00 0.04 -0.08 -0.04 1.79 1.71 1k81A8 LYS 119 HG2 -0.00 0.03 -0.02 -0.04 1.46 1.44 1k81A8 LYS 119 HG3 -0.00 0.07 -0.36 -0.04 1.46 1.12 1k81A8 LYS 119 HD2 0.00 -0.05 -0.18 -0.04 1.69 1.42 1k81A8 LYS 119 HD3 0.00 -0.01 -0.09 -0.04 1.68 1.54 1k81A8 LYS 119 HE2 0.00 -0.00 -0.06 -0.04 2.99 2.89 1k81A8 LYS 119 HE3 0.00 0.03 -0.04 -0.04 2.99 2.93 1k81A8 ILE 120 H -0.00 0.20 0.21 -0.55 8.25 8.11 1k81A8 ILE 120 HA 0.00 0.09 1.11 -0.75 4.18 4.62 1k81A8 ILE 120 HB -0.01 0.06 -0.03 -0.04 1.89 1.87 1k81A8 ILE 120 HG12 -0.01 0.01 0.04 -0.04 1.49 1.48 1k81A8 ILE 120 HG13 -0.01 -0.03 0.25 -0.04 1.21 1.38 1k81A8 ILE 120 HG23 -0.00 0.01 -0.13 -0.04 0.93 0.77 1k81A8 ILE 120 HD13 -0.03 0.00 -0.10 -0.04 0.88 0.72 1k81A8 ILE 121 H 0.01 0.52 0.39 -0.55 8.25 8.63 1k81A8 ILE 121 HA 0.01 0.15 1.01 -0.75 4.18 4.60 1k81A8 ILE 121 HB 0.01 -0.00 -0.12 -0.04 1.89 1.74 1k81A8 ILE 121 HG12 0.02 -0.03 -0.18 -0.04 1.49 1.25 1k81A8 ILE 121 HG13 0.02 0.01 -0.07 -0.04 1.21 1.12 1k81A8 ILE 121 HG23 0.02 0.02 0.05 -0.04 0.93 0.97 1k81A8 ILE 121 HD13 0.01 -0.00 -0.03 -0.04 0.88 0.82 1k81A8 LYS 122 H 0.02 0.22 0.20 -0.55 8.42 8.31 1k81A8 LYS 122 HA 0.11 0.15 1.15 -0.75 4.32 4.97 1k81A8 LYS 122 HB2 0.25 0.09 -0.14 -0.04 1.87 2.03 1k81A8 LYS 122 HB3 0.06 -0.03 -0.10 -0.04 1.79 1.68 1k81A8 LYS 122 HG2 -0.04 0.01 -0.04 -0.04 1.46 1.34 1k81A8 LYS 122 HG3 0.01 -0.06 0.17 -0.04 1.46 1.54 1k81A8 LYS 122 HD2 0.06 0.02 -0.26 -0.04 1.69 1.47 1k81A8 LYS 122 HD3 0.04 0.03 -0.10 -0.04 1.68 1.60 1k81A8 LYS 122 HE2 0.00 0.00 -0.00 -0.04 2.99 2.95 1k81A8 LYS 122 HE3 0.00 -0.01 0.07 -0.04 2.99 3.01 1k81A8 GLU 123 H 0.06 0.58 0.31 -0.55 8.60 9.00 1k81A8 GLU 123 HA 0.03 0.14 0.96 -0.75 4.29 4.66 1k81A8 GLU 123 HB2 0.02 0.02 0.05 -0.04 2.09 2.14 1k81A8 GLU 123 HB3 0.01 -0.02 -0.06 -0.04 1.99 1.88 1k81A8 GLU 123 HG2 0.01 -0.00 0.05 -0.04 2.34 2.36 1k81A8 GLU 123 HG3 0.02 0.01 -0.21 -0.04 2.34 2.12 1k81A8 GLY 124 H 0.02 0.14 0.14 -0.55 8.43 8.18 1k81A8 GLY 124 HA2 0.01 0.04 0.36 -0.51 4.01 3.91 1k81A8 GLY 124 HA3 -0.00 0.00 0.50 -0.51 4.01 4.01 1k81A8 ARG 125 H -0.03 0.14 0.23 -0.55 8.46 8.25 1k81A8 ARG 125 HA -0.03 0.20 0.83 -0.75 4.34 4.58 1k81A8 ARG 125 HB2 -0.04 0.01 0.07 -0.04 1.90 1.90 1k81A8 ARG 125 HB3 -0.04 0.00 0.17 -0.04 1.80 1.88 1k81A8 ARG 125 HG2 -0.01 -0.11 -0.36 -0.04 1.67 1.14 1k81A8 ARG 125 HG3 -0.01 -0.01 -0.03 -0.04 1.67 1.58 1k81A8 ARG 125 HD2 -0.00 -0.02 -0.02 -0.04 3.22 3.13 1k81A8 ARG 125 HD3 -0.00 0.01 0.02 -0.04 3.22 3.20 1k81A8 VAL 126 H -0.08 0.47 0.03 -0.55 8.24 8.11 1k81A8 VAL 126 HA -0.32 0.23 0.99 -0.75 4.13 4.27 1k81A8 VAL 126 HB -0.08 -0.06 -0.03 -0.04 2.12 1.91 1k81A8 VAL 126 HG13 -0.03 -0.04 0.11 -0.04 0.97 0.96 1k81A8 VAL 126 HG23 -0.06 0.05 0.07 -0.04 0.95 0.98 1k81A8 HIS 127 H -0.30 0.51 0.32 -0.55 8.41 8.40 1k81A8 HIS 127 HA 0.00 0.06 1.01 -0.75 4.63 4.94 1k81A8 HIS 127 HB2 0.00 -0.03 0.00 -0.04 3.26 3.20 1k81A8 HIS 127 HB3 0.00 -0.01 -0.05 -0.04 3.20 3.10 1k81A8 HIS 127 HD2 0.00 -0.05 -0.10 -0.04 6.97 6.77 1k81A8 HIS 127 HE1 0.00 0.04 -0.21 -0.04 7.75 7.54 1k81A8 LEU 128 H 0.08 0.55 0.43 -0.55 8.37 8.89 1k81A8 LEU 128 HA 0.04 0.19 1.13 -0.75 4.35 4.96 1k81A8 LEU 128 HB2 0.02 0.01 0.02 -0.04 1.64 1.65 1k81A8 LEU 128 HB3 0.02 -0.00 -0.04 -0.04 1.64 1.57 1k81A8 LEU 128 HG 0.03 0.08 0.24 -0.04 1.64 1.95 1k81A8 LEU 128 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.82 1k81A8 LEU 128 HD23 0.03 -0.05 0.04 -0.04 0.89 0.87 1k81A8 LEU 129 H 0.02 0.54 0.36 -0.55 8.37 8.76 1k81A8 LEU 129 HA 0.01 0.07 1.07 -0.75 4.35 4.75 1k81A8 LEU 129 HB2 0.02 0.02 0.05 -0.04 1.64 1.69 1k81A8 LEU 129 HB3 0.01 -0.03 -0.02 -0.04 1.64 1.56 1k81A8 LEU 129 HG 0.01 -0.02 -0.01 -0.04 1.64 1.58 1k81A8 LEU 129 HD13 0.01 -0.00 -0.09 -0.04 0.93 0.80 1k81A8 LEU 129 HD23 0.00 0.02 -0.15 -0.04 0.89 0.72 1k81A8 LYS 130 H 0.01 0.41 0.41 -0.55 8.42 8.70 1k81A8 LYS 130 HA 0.01 0.31 1.12 -0.75 4.32 5.00 1k81A8 LYS 130 HB2 0.01 -0.03 -0.05 -0.04 1.87 1.76 1k81A8 LYS 130 HB3 0.01 -0.01 0.03 -0.04 1.79 1.77 1k81A8 LYS 130 HG2 0.01 0.06 0.05 -0.04 1.46 1.53 1k81A8 LYS 130 HG3 0.01 -0.02 -0.06 -0.04 1.46 1.35 1k81A8 LYS 130 HD2 0.00 -0.05 -0.15 -0.04 1.69 1.45 1k81A8 LYS 130 HD3 0.00 0.00 -0.23 -0.04 1.68 1.41 1k81A8 LYS 130 HE2 0.00 0.01 -0.07 -0.04 2.99 2.89 1k81A8 LYS 130 HE3 0.00 -0.07 -0.04 -0.04 2.99 2.84 1k81A8 CYS 131 H 0.00 0.54 0.37 -0.55 8.50 8.86 1k81A8 CYS 131 HA 0.00 0.10 1.16 -0.75 4.58 5.08 1k81A8 CYS 131 HB2 0.00 0.06 -0.05 -0.04 2.97 2.94 1k81A8 CYS 131 HB3 0.00 -0.16 0.05 -0.04 2.97 2.83 1k81A8 MET 132 H 0.00 0.52 0.41 -0.55 8.47 8.85 1k81A8 MET 132 HA 0.00 0.08 1.05 -0.75 4.52 4.89 1k81A8 MET 132 HB2 0.00 0.06 0.12 -0.04 2.15 2.29 1k81A8 MET 132 HB3 0.00 0.01 0.01 -0.04 2.03 2.01 1k81A8 MET 132 HG2 0.00 0.02 -0.03 -0.04 2.63 2.57 1k81A8 MET 132 HG3 0.00 0.03 -0.09 -0.04 2.56 2.47 1k81A8 MET 132 HE3 0.00 0.01 -0.04 -0.04 2.10 2.02 1k81A8 ALA 133 H 0.00 0.18 0.16 -0.55 8.40 8.20 1k81A8 ALA 133 HA 0.00 0.09 0.43 -0.75 4.34 4.11 1k81A8 ALA 133 HB3 0.00 0.01 0.35 -0.04 1.41 1.73 1k81A8 CYS 134 H 0.00 0.06 -0.29 -0.55 8.50 7.72 1k81A8 CYS 134 HA 0.00 0.26 0.72 -0.75 4.58 4.81 1k81A8 CYS 134 HB2 0.00 0.10 -0.10 -0.04 2.97 2.93 1k81A8 CYS 134 HB3 0.00 -0.12 -0.19 -0.04 2.97 2.62 1k81A8 GLY 135 H 0.00 -0.18 0.03 -0.55 8.43 7.73 1k81A8 GLY 135 HA2 0.00 0.06 0.43 -0.51 4.01 4.00 1k81A8 GLY 135 HA3 0.00 0.10 0.41 -0.51 4.01 4.01 1k81A8 ALA 136 H 0.00 0.27 0.18 -0.55 8.40 8.30 1k81A8 ALA 136 HA 0.00 0.25 0.96 -0.75 4.34 4.80 1k81A8 ALA 136 HB3 0.00 -0.02 -0.11 -0.04 1.41 1.24 1k81A8 ILE 137 H 0.00 0.25 0.19 -0.55 8.25 8.14 1k81A8 ILE 137 HA 0.01 0.33 1.15 -0.75 4.18 4.91 1k81A8 ILE 137 HB 0.00 -0.01 0.07 -0.04 1.89 1.92 1k81A8 ILE 137 HG12 0.00 0.04 -0.13 -0.04 1.49 1.36 1k81A8 ILE 137 HG13 0.00 -0.13 -0.41 -0.04 1.21 0.64 1k81A8 ILE 137 HG23 0.01 0.01 -0.08 -0.04 0.93 0.82 1k81A8 ILE 137 HD13 0.00 0.01 -0.07 -0.04 0.88 0.78 1k81A8 ARG 138 H 0.01 0.55 0.34 -0.55 8.46 8.80 1k81A8 ARG 138 HA 0.01 0.23 0.97 -0.75 4.34 4.79 1k81A8 ARG 138 HB2 0.01 -0.05 -0.05 -0.04 1.90 1.76 1k81A8 ARG 138 HB3 0.01 -0.03 -0.09 -0.04 1.80 1.65 1k81A8 ARG 138 HG2 0.01 0.08 0.05 -0.04 1.67 1.76 1k81A8 ARG 138 HG3 0.01 0.02 -0.07 -0.04 1.67 1.59 1k81A8 ARG 138 HD2 0.01 -0.02 -0.07 -0.04 3.22 3.09 1k81A8 ARG 138 HD3 0.01 -0.04 -0.08 -0.04 3.22 3.06 1k81A8 PRO 139 HA 0.01 0.12 0.72 -0.51 4.44 4.79 1k81A8 PRO 139 HB2 -0.00 0.04 -0.03 -0.04 2.28 2.25 1k81A8 PRO 139 HB3 0.00 0.02 0.04 -0.04 2.02 2.04 1k81A8 PRO 139 HG2 0.00 0.01 0.14 -0.04 2.03 2.15 1k81A8 PRO 139 HG3 0.00 0.04 0.09 -0.04 2.03 2.12 1k81A8 PRO 139 HD2 0.01 0.08 0.23 -0.04 3.68 3.96 1k81A8 PRO 139 HD3 0.01 0.18 0.26 -0.04 3.65 4.06 1k81A8 ILE 140 H 0.02 0.53 0.39 -0.55 8.25 8.64 1k81A8 ILE 140 HA 0.02 0.08 0.93 -0.75 4.18 4.46 1k81A8 ILE 140 HB 0.10 0.07 0.06 -0.04 1.89 2.08 1k81A8 ILE 140 HG12 0.03 0.01 -0.15 -0.04 1.49 1.34 1k81A8 ILE 140 HG13 0.03 -0.09 -0.75 -0.04 1.21 0.36 1k81A8 ILE 140 HG23 0.08 -0.02 -0.02 -0.04 0.93 0.93 1k81A8 ILE 140 HD13 0.04 -0.02 -0.16 -0.04 0.88 0.70 1k81A8 ARG 141 H 0.00 0.10 0.11 -0.55 8.46 8.12 1k81A8 ARG 141 HA -0.03 -0.07 0.46 -0.75 4.34 3.95 1k81A8 ARG 141 HB2 -0.24 0.04 -0.08 -0.04 1.90 1.58 1k81A8 ARG 141 HB3 -0.22 0.18 0.19 -0.04 1.80 1.91 1k81A8 ARG 141 HG2 0.01 -0.03 0.09 -0.04 1.67 1.69 1k81A8 ARG 141 HG3 0.13 -0.02 -0.07 -0.04 1.67 1.67 1k81A8 ARG 141 HD2 -0.18 0.09 -0.01 -0.04 3.22 3.09 1k81A8 ARG 141 HD3 -0.03 -0.01 0.05 -0.04 3.22 3.19 1k81A8 MET 142 H -0.03 0.07 0.08 -0.55 8.47 8.04 1k81A8 MET 142 HA -0.05 0.22 0.72 -0.75 4.52 4.65 1k81A8 MET 142 HB2 -0.02 -0.04 -0.26 -0.04 2.15 1.78 1k81A8 MET 142 HB3 -0.02 -0.02 0.09 -0.04 2.03 2.05 1k81A8 MET 142 HG2 -0.03 0.07 0.07 -0.04 2.63 2.71 1k81A8 MET 142 HG3 -0.02 -0.02 -0.02 -0.04 2.56 2.46 1k81A8 MET 142 HE3 -0.01 -0.00 -0.00 -0.04 2.10 2.04 1k81A8 ILE 143 H -0.05 0.05 -0.03 -0.55 8.25 7.67 1k81A8 ILE 143 HA -0.02 0.28 0.75 -0.75 4.18 4.44 1k81A8 ILE 143 HB -0.01 0.05 0.07 -0.04 1.89 1.96 1k81A8 ILE 143 HG12 -0.02 -0.12 0.06 -0.04 1.49 1.36 1k81A8 ILE 143 HG13 -0.02 0.06 0.09 -0.04 1.21 1.30 1k81A8 ILE 143 HG23 -0.01 -0.02 -0.18 -0.04 0.93 0.68 1k81A8 ILE 143 HD13 -0.01 0.01 0.03 -0.04 0.88 0.88