============================================================================= 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 5.599 -5.048 13.007 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k81A10 VAL 108 H 0.00 0.11 0.07 -0.55 8.24 7.87 1k81A10 VAL 108 HA 0.00 0.06 0.17 -0.75 4.13 3.60 1k81A10 VAL 108 HB 0.00 -0.07 0.08 -0.04 2.12 2.09 1k81A10 VAL 108 HG13 0.00 -0.01 -0.17 -0.04 0.97 0.75 1k81A10 VAL 108 HG23 0.00 0.02 0.02 -0.04 0.95 0.94 1k81A10 ILE 109 H 0.00 0.09 0.07 -0.55 8.25 7.86 1k81A10 ILE 109 HA 0.00 0.15 0.38 -0.75 4.18 3.95 1k81A10 ILE 109 HB 0.00 0.08 0.13 -0.04 1.89 2.06 1k81A10 ILE 109 HG12 0.00 -0.07 -0.13 -0.04 1.49 1.25 1k81A10 ILE 109 HG13 0.00 0.12 0.04 -0.04 1.21 1.34 1k81A10 ILE 109 HG23 0.00 -0.06 0.06 -0.04 0.93 0.89 1k81A10 ILE 109 HD13 0.00 -0.01 0.01 -0.04 0.88 0.84 1k81A10 CYS 110 H 0.00 0.05 -0.16 -0.55 8.50 7.84 1k81A10 CYS 110 HA 0.00 -0.04 0.19 -0.75 4.58 3.97 1k81A10 CYS 110 HB2 0.00 0.02 -0.23 -0.04 2.97 2.73 1k81A10 CYS 110 HB3 0.00 0.25 -0.16 -0.04 2.97 3.02 1k81A10 ARG 111 H 0.00 -0.16 -0.58 -0.55 8.46 7.17 1k81A10 ARG 111 HA 0.00 0.30 0.82 -0.75 4.34 4.71 1k81A10 ARG 111 HB2 0.00 -0.16 0.03 -0.04 1.90 1.73 1k81A10 ARG 111 HB3 0.00 0.04 -0.06 -0.04 1.80 1.74 1k81A10 ARG 111 HG2 0.00 0.10 -0.12 -0.04 1.67 1.61 1k81A10 ARG 111 HG3 0.00 0.10 -0.05 -0.04 1.67 1.67 1k81A10 ARG 111 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.15 1k81A10 ARG 111 HD3 0.00 -0.04 -0.04 -0.04 3.22 3.10 1k81A10 GLU 112 H 0.00 0.01 0.01 -0.55 8.60 8.08 1k81A10 GLU 112 HA -0.00 0.27 0.56 -0.75 4.29 4.37 1k81A10 GLU 112 HB2 -0.00 0.04 0.13 -0.04 2.09 2.21 1k81A10 GLU 112 HB3 -0.00 0.05 0.03 -0.04 1.99 2.02 1k81A10 GLU 112 HG2 0.00 0.01 0.01 -0.04 2.34 2.32 1k81A10 GLU 112 HG3 0.00 -0.08 -0.12 -0.04 2.34 2.10 1k81A10 CYS 113 H 0.00 -0.02 -0.71 -0.55 8.50 7.22 1k81A10 CYS 113 HA 0.00 -0.04 0.31 -0.75 4.58 4.09 1k81A10 CYS 113 HB2 0.00 0.06 -0.07 -0.04 2.97 2.91 1k81A10 CYS 113 HB3 0.00 -0.10 -0.02 -0.04 2.97 2.81 1k81A10 GLY 114 H -0.00 0.14 0.36 -0.55 8.43 8.38 1k81A10 GLY 114 HA2 -0.00 0.18 0.58 -0.51 4.01 4.26 1k81A10 GLY 114 HA3 -0.00 0.01 0.29 -0.51 4.01 3.80 1k81A10 LYS 115 H -0.00 -0.10 0.02 -0.55 8.42 7.78 1k81A10 LYS 115 HA -0.00 0.05 0.39 -0.75 4.32 4.00 1k81A10 LYS 115 HB2 0.00 -0.10 0.12 -0.04 1.87 1.85 1k81A10 LYS 115 HB3 0.00 0.02 -0.05 -0.04 1.79 1.71 1k81A10 LYS 115 HG2 -0.00 0.05 0.10 -0.04 1.46 1.56 1k81A10 LYS 115 HG3 0.00 -0.03 0.04 -0.04 1.46 1.42 1k81A10 LYS 115 HD2 0.00 -0.02 -0.00 -0.04 1.69 1.63 1k81A10 LYS 115 HD3 0.00 -0.02 -0.06 -0.04 1.68 1.57 1k81A10 LYS 115 HE2 0.00 0.03 0.03 -0.04 2.99 3.01 1k81A10 LYS 115 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 1k81A10 PRO 116 HA 0.00 0.11 0.57 -0.51 4.44 4.60 1k81A10 PRO 116 HB2 0.00 0.17 0.35 -0.04 2.28 2.76 1k81A10 PRO 116 HB3 0.00 -0.06 0.06 -0.04 2.02 1.98 1k81A10 PRO 116 HG2 0.00 0.20 -0.18 -0.04 2.03 2.01 1k81A10 PRO 116 HG3 0.00 -0.10 -0.11 -0.04 2.03 1.78 1k81A10 PRO 116 HD2 0.00 0.25 -1.16 -0.04 3.68 2.73 1k81A10 PRO 116 HD3 0.00 -0.12 -0.17 -0.04 3.65 3.32 1k81A10 ASP 117 H 0.00 0.43 0.29 -0.55 8.40 8.57 1k81A10 ASP 117 HA -0.00 0.24 0.86 -0.75 4.63 4.98 1k81A10 ASP 117 HB2 0.00 -0.05 -0.01 -0.04 2.71 2.61 1k81A10 ASP 117 HB3 0.00 -0.05 -0.05 -0.04 2.70 2.56 1k81A10 THR 118 H -0.00 0.25 0.19 -0.55 8.28 8.17 1k81A10 THR 118 HA 0.00 0.09 1.13 -0.75 4.39 4.86 1k81A10 THR 118 HB -0.00 0.07 -0.06 -0.04 4.32 4.28 1k81A10 THR 118 HG23 -0.00 0.02 0.04 -0.04 1.22 1.24 1k81A10 LYS 119 H 0.00 0.57 0.41 -0.55 8.42 8.84 1k81A10 LYS 119 HA -0.00 0.14 0.97 -0.75 4.32 4.67 1k81A10 LYS 119 HB2 0.00 -0.06 -0.02 -0.04 1.87 1.75 1k81A10 LYS 119 HB3 0.00 -0.01 -0.08 -0.04 1.79 1.67 1k81A10 LYS 119 HG2 -0.00 0.02 0.09 -0.04 1.46 1.53 1k81A10 LYS 119 HG3 0.00 0.01 -0.07 -0.04 1.46 1.36 1k81A10 LYS 119 HD2 0.00 -0.03 -0.06 -0.04 1.69 1.56 1k81A10 LYS 119 HD3 0.00 0.01 -0.05 -0.04 1.68 1.60 1k81A10 LYS 119 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.89 1k81A10 LYS 119 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 1k81A10 ILE 120 H -0.00 0.21 0.21 -0.55 8.25 8.12 1k81A10 ILE 120 HA 0.01 0.13 1.16 -0.75 4.18 4.72 1k81A10 ILE 120 HB -0.01 0.04 -0.04 -0.04 1.89 1.84 1k81A10 ILE 120 HG12 -0.01 0.02 0.03 -0.04 1.49 1.48 1k81A10 ILE 120 HG13 -0.01 -0.03 0.25 -0.04 1.21 1.38 1k81A10 ILE 120 HG23 -0.00 0.01 -0.12 -0.04 0.93 0.77 1k81A10 ILE 120 HD13 -0.03 0.00 -0.07 -0.04 0.88 0.74 1k81A10 ILE 121 H 0.02 0.58 0.40 -0.55 8.25 8.69 1k81A10 ILE 121 HA 0.01 0.14 0.99 -0.75 4.18 4.57 1k81A10 ILE 121 HB 0.02 0.02 0.07 -0.04 1.89 1.96 1k81A10 ILE 121 HG12 0.01 -0.09 -0.39 -0.04 1.49 0.98 1k81A10 ILE 121 HG13 0.01 -0.00 -0.10 -0.04 1.21 1.07 1k81A10 ILE 121 HG23 0.02 0.01 -0.10 -0.04 0.93 0.81 1k81A10 ILE 121 HD13 0.00 0.07 -0.12 -0.04 0.88 0.80 1k81A10 LYS 122 H 0.03 0.22 0.20 -0.55 8.42 8.31 1k81A10 LYS 122 HA 0.11 0.17 1.15 -0.75 4.32 5.00 1k81A10 LYS 122 HB2 0.05 -0.01 0.05 -0.04 1.87 1.91 1k81A10 LYS 122 HB3 0.25 0.07 -0.12 -0.04 1.79 1.95 1k81A10 LYS 122 HG2 0.10 -0.02 -0.11 -0.04 1.46 1.39 1k81A10 LYS 122 HG3 -0.01 -0.07 -0.35 -0.04 1.46 0.98 1k81A10 LYS 122 HD2 -0.13 0.00 -0.08 -0.04 1.69 1.43 1k81A10 LYS 122 HD3 -0.63 0.02 -0.12 -0.04 1.68 0.90 1k81A10 LYS 122 HE2 -0.20 -0.01 -0.14 -0.04 2.99 2.61 1k81A10 LYS 122 HE3 -0.16 0.00 -0.09 -0.04 2.99 2.70 1k81A10 GLU 123 H 0.06 0.58 0.30 -0.55 8.60 9.00 1k81A10 GLU 123 HA 0.03 0.15 0.95 -0.75 4.29 4.66 1k81A10 GLU 123 HB2 0.01 0.01 0.08 -0.04 2.09 2.15 1k81A10 GLU 123 HB3 0.01 -0.02 0.02 -0.04 1.99 1.97 1k81A10 GLU 123 HG2 0.01 0.02 -0.09 -0.04 2.34 2.24 1k81A10 GLU 123 HG3 0.02 -0.10 -0.64 -0.04 2.34 1.59 1k81A10 GLY 124 H 0.02 0.15 0.14 -0.55 8.43 8.19 1k81A10 GLY 124 HA2 0.01 0.04 0.38 -0.51 4.01 3.93 1k81A10 GLY 124 HA3 -0.00 0.00 0.50 -0.51 4.01 4.00 1k81A10 ARG 125 H -0.03 0.14 0.27 -0.55 8.46 8.29 1k81A10 ARG 125 HA -0.03 0.21 0.84 -0.75 4.34 4.60 1k81A10 ARG 125 HB2 -0.04 -0.00 0.10 -0.04 1.90 1.91 1k81A10 ARG 125 HB3 -0.05 -0.00 0.20 -0.04 1.80 1.91 1k81A10 ARG 125 HG2 -0.01 -0.08 -0.46 -0.04 1.67 1.08 1k81A10 ARG 125 HG3 -0.01 -0.00 -0.03 -0.04 1.67 1.58 1k81A10 ARG 125 HD2 -0.01 -0.02 0.02 -0.04 3.22 3.18 1k81A10 ARG 125 HD3 0.01 0.08 0.00 -0.04 3.22 3.27 1k81A10 VAL 126 H -0.08 0.52 0.12 -0.55 8.24 8.24 1k81A10 VAL 126 HA -0.32 0.18 1.01 -0.75 4.13 4.25 1k81A10 VAL 126 HB -0.08 -0.02 -0.03 -0.04 2.12 1.94 1k81A10 VAL 126 HG13 -0.03 0.06 0.12 -0.04 0.97 1.08 1k81A10 VAL 126 HG23 -0.06 0.02 -0.04 -0.04 0.95 0.83 1k81A10 HIS 127 H -0.30 0.54 0.36 -0.55 8.41 8.46 1k81A10 HIS 127 HA 0.00 0.08 1.01 -0.75 4.63 4.97 1k81A10 HIS 127 HB2 0.00 0.03 0.08 -0.04 3.26 3.33 1k81A10 HIS 127 HB3 0.00 -0.00 -0.03 -0.04 3.20 3.13 1k81A10 HIS 127 HD2 0.00 -0.02 -0.09 -0.04 6.97 6.82 1k81A10 HIS 127 HE1 0.00 0.03 -0.20 -0.04 7.75 7.54 1k81A10 LEU 128 H 0.08 0.58 0.43 -0.55 8.37 8.92 1k81A10 LEU 128 HA 0.04 0.23 1.11 -0.75 4.35 4.97 1k81A10 LEU 128 HB2 0.03 0.02 0.14 -0.04 1.64 1.79 1k81A10 LEU 128 HB3 0.02 0.01 -0.00 -0.04 1.64 1.63 1k81A10 LEU 128 HG 0.02 -0.07 -0.40 -0.04 1.64 1.15 1k81A10 LEU 128 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.82 1k81A10 LEU 128 HD23 0.01 0.02 -0.01 -0.04 0.89 0.87 1k81A10 LEU 129 H 0.02 0.55 0.37 -0.55 8.37 8.77 1k81A10 LEU 129 HA 0.01 0.10 1.14 -0.75 4.35 4.85 1k81A10 LEU 129 HB2 0.02 -0.02 -0.02 -0.04 1.64 1.58 1k81A10 LEU 129 HB3 0.01 -0.01 0.15 -0.04 1.64 1.75 1k81A10 LEU 129 HG 0.01 0.07 0.00 -0.04 1.64 1.68 1k81A10 LEU 129 HD13 0.00 -0.00 -0.08 -0.04 0.93 0.81 1k81A10 LEU 129 HD23 0.01 -0.00 -0.30 -0.04 0.89 0.55 1k81A10 LYS 130 H 0.01 0.54 0.45 -0.55 8.42 8.87 1k81A10 LYS 130 HA 0.01 0.30 1.14 -0.75 4.32 5.02 1k81A10 LYS 130 HB2 0.01 0.02 0.10 -0.04 1.87 1.95 1k81A10 LYS 130 HB3 0.00 -0.04 -0.07 -0.04 1.79 1.65 1k81A10 LYS 130 HG2 0.01 -0.03 -0.39 -0.04 1.46 1.01 1k81A10 LYS 130 HG3 0.01 -0.03 -0.10 -0.04 1.46 1.30 1k81A10 LYS 130 HD2 0.01 0.16 0.08 -0.04 1.69 1.89 1k81A10 LYS 130 HD3 0.01 -0.03 -0.06 -0.04 1.68 1.55 1k81A10 LYS 130 HE2 0.00 -0.02 -0.08 -0.04 2.99 2.86 1k81A10 LYS 130 HE3 0.00 -0.01 -0.09 -0.04 2.99 2.85 1k81A10 CYS 131 H 0.00 0.52 0.38 -0.55 8.50 8.85 1k81A10 CYS 131 HA 0.00 0.13 1.18 -0.75 4.58 5.13 1k81A10 CYS 131 HB2 0.00 0.08 -0.01 -0.04 2.97 3.00 1k81A10 CYS 131 HB3 0.00 -0.13 0.14 -0.04 2.97 2.94 1k81A10 MET 132 H 0.00 0.55 0.31 -0.55 8.47 8.79 1k81A10 MET 132 HA 0.00 0.06 0.98 -0.75 4.52 4.81 1k81A10 MET 132 HB2 0.00 0.05 0.11 -0.04 2.15 2.27 1k81A10 MET 132 HB3 0.00 0.04 -0.03 -0.04 2.03 2.00 1k81A10 MET 132 HG2 0.00 0.04 -0.05 -0.04 2.63 2.58 1k81A10 MET 132 HG3 0.00 0.00 -0.00 -0.04 2.56 2.52 1k81A10 MET 132 HE3 0.00 0.01 -0.11 -0.04 2.10 1.96 1k81A10 ALA 133 H 0.00 0.19 0.14 -0.55 8.40 8.18 1k81A10 ALA 133 HA 0.00 0.08 0.38 -0.75 4.34 4.04 1k81A10 ALA 133 HB3 0.00 0.03 0.24 -0.04 1.41 1.64 1k81A10 CYS 134 H 0.00 0.14 -0.31 -0.55 8.50 7.78 1k81A10 CYS 134 HA 0.00 0.21 0.70 -0.75 4.58 4.73 1k81A10 CYS 134 HB2 0.00 0.05 -0.17 -0.04 2.97 2.82 1k81A10 CYS 134 HB3 0.00 0.02 0.01 -0.04 2.97 2.96 1k81A10 GLY 135 H 0.00 -0.16 -0.05 -0.55 8.43 7.68 1k81A10 GLY 135 HA2 0.00 0.06 0.42 -0.51 4.01 3.98 1k81A10 GLY 135 HA3 0.00 0.07 0.39 -0.51 4.01 3.96 1k81A10 ALA 136 H 0.00 0.28 0.17 -0.55 8.40 8.31 1k81A10 ALA 136 HA 0.00 0.22 0.98 -0.75 4.34 4.80 1k81A10 ALA 136 HB3 0.00 0.02 -0.09 -0.04 1.41 1.30 1k81A10 ILE 137 H 0.00 0.24 0.20 -0.55 8.25 8.15 1k81A10 ILE 137 HA 0.01 0.37 1.17 -0.75 4.18 4.97 1k81A10 ILE 137 HB 0.00 -0.04 -0.08 -0.04 1.89 1.74 1k81A10 ILE 137 HG12 0.01 0.15 0.08 -0.04 1.49 1.68 1k81A10 ILE 137 HG13 0.01 -0.05 -0.06 -0.04 1.21 1.07 1k81A10 ILE 137 HG23 0.00 -0.01 0.05 -0.04 0.93 0.93 1k81A10 ILE 137 HD13 0.01 -0.02 -0.35 -0.04 0.88 0.48 1k81A10 ARG 138 H 0.01 0.53 0.35 -0.55 8.46 8.80 1k81A10 ARG 138 HA 0.01 0.22 0.99 -0.75 4.34 4.81 1k81A10 ARG 138 HB2 0.01 -0.04 0.06 -0.04 1.90 1.89 1k81A10 ARG 138 HB3 0.01 0.05 -0.09 -0.04 1.80 1.74 1k81A10 ARG 138 HG2 0.01 0.08 0.01 -0.04 1.67 1.72 1k81A10 ARG 138 HG3 0.01 -0.04 -0.25 -0.04 1.67 1.34 1k81A10 ARG 138 HD2 0.01 -0.01 -0.06 -0.04 3.22 3.13 1k81A10 ARG 138 HD3 0.01 -0.00 -0.02 -0.04 3.22 3.16 1k81A10 PRO 139 HA 0.01 0.11 0.74 -0.51 4.44 4.80 1k81A10 PRO 139 HB2 -0.00 0.04 0.01 -0.04 2.28 2.28 1k81A10 PRO 139 HB3 0.00 0.00 0.06 -0.04 2.02 2.05 1k81A10 PRO 139 HG2 0.00 0.04 0.15 -0.04 2.03 2.18 1k81A10 PRO 139 HG3 0.00 0.03 0.10 -0.04 2.03 2.12 1k81A10 PRO 139 HD2 0.01 0.10 0.27 -0.04 3.68 4.01 1k81A10 PRO 139 HD3 0.01 0.18 0.28 -0.04 3.65 4.07 1k81A10 ILE 140 H 0.02 0.50 0.34 -0.55 8.25 8.57 1k81A10 ILE 140 HA 0.02 0.15 0.88 -0.75 4.18 4.48 1k81A10 ILE 140 HB 0.11 -0.02 0.09 -0.04 1.89 2.04 1k81A10 ILE 140 HG12 0.04 -0.04 -0.58 -0.04 1.49 0.86 1k81A10 ILE 140 HG13 0.04 -0.05 -0.16 -0.04 1.21 1.00 1k81A10 ILE 140 HG23 0.09 -0.02 -0.07 -0.04 0.93 0.89 1k81A10 ILE 140 HD13 0.02 0.01 -0.08 -0.04 0.88 0.78 1k81A10 ARG 141 H -0.00 0.32 0.06 -0.55 8.46 8.29 1k81A10 ARG 141 HA -0.10 -0.02 0.63 -0.75 4.34 4.09 1k81A10 ARG 141 HB2 -0.08 0.00 -0.23 -0.04 1.90 1.55 1k81A10 ARG 141 HB3 -0.05 0.00 0.12 -0.04 1.80 1.84 1k81A10 ARG 141 HG2 -0.12 0.02 0.18 -0.04 1.67 1.71 1k81A10 ARG 141 HG3 -0.14 -0.05 0.25 -0.04 1.67 1.68 1k81A10 ARG 141 HD2 -0.06 -0.06 -0.01 -0.04 3.22 3.05 1k81A10 ARG 141 HD3 -0.04 -0.01 -0.02 -0.04 3.22 3.10 1k81A10 MET 142 H -0.01 0.04 0.10 -0.55 8.47 8.05 1k81A10 MET 142 HA 0.00 -0.08 0.38 -0.75 4.52 4.07 1k81A10 MET 142 HB2 -0.02 -0.05 -0.38 -0.04 2.15 1.66 1k81A10 MET 142 HB3 -0.01 0.10 0.06 -0.04 2.03 2.14 1k81A10 MET 142 HG2 -0.00 -0.03 0.10 -0.04 2.63 2.66 1k81A10 MET 142 HG3 -0.01 -0.00 0.02 -0.04 2.56 2.53 1k81A10 MET 142 HE3 -0.00 0.01 -0.00 -0.04 2.10 2.06 1k81A10 ILE 143 H 0.00 -0.18 0.07 -0.55 8.25 7.59 1k81A10 ILE 143 HA 0.01 0.11 0.22 -0.75 4.18 3.76 1k81A10 ILE 143 HB 0.00 0.04 0.08 -0.04 1.89 1.97 1k81A10 ILE 143 HG12 0.00 0.01 0.06 -0.04 1.49 1.52 1k81A10 ILE 143 HG13 0.00 -0.04 0.08 -0.04 1.21 1.21 1k81A10 ILE 143 HG23 0.01 -0.01 0.03 -0.04 0.93 0.92 1k81A10 ILE 143 HD13 0.00 0.01 0.03 -0.04 0.88 0.88