============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 11 0.900 11.447 -5.101 -3.703 -99.200 -91.000 PHE 13 1.000 7.443 -8.322 -4.547 -99.200 -91.000 TRP 24 1.040 -3.977 -9.374 9.247 -99.200 -91.000 TRP6 24 1.020 -5.794 -7.871 9.337 -99.200 -91.000 PHE 44 1.000 5.761 -2.842 1.545 -99.200 -91.000 HIS 47 0.900 -4.222 -5.851 0.425 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fnfX12 PRO 108 HA 0.01 -0.03 0.06 -0.51 4.44 3.96 2fnfX12 PRO 108 HB2 0.02 0.06 -0.09 -0.04 2.28 2.22 2fnfX12 PRO 108 HB3 0.01 -0.05 -0.12 -0.04 2.02 1.82 2fnfX12 PRO 108 HG2 0.02 0.18 -0.03 -0.04 2.03 2.15 2fnfX12 PRO 108 HG3 0.01 -0.07 -0.06 -0.04 2.03 1.87 2fnfX12 PRO 108 HD2 0.01 0.02 -0.13 -0.04 3.68 3.55 2fnfX12 PRO 108 HD3 0.01 -0.04 -0.02 -0.04 3.65 3.56 2fnfX12 ARG 109 H 0.01 0.06 0.05 -0.55 8.46 8.03 2fnfX12 ARG 109 HA 0.00 0.12 0.52 -0.75 4.34 4.24 2fnfX12 ARG 109 HB2 -0.00 0.01 0.11 -0.04 1.90 1.98 2fnfX12 ARG 109 HB3 0.00 -0.07 0.18 -0.04 1.80 1.87 2fnfX12 ARG 109 HG2 -0.00 -0.02 0.01 -0.04 1.67 1.61 2fnfX12 ARG 109 HG3 0.00 0.02 -0.25 -0.04 1.67 1.40 2fnfX12 ARG 109 HD2 0.00 0.05 0.08 -0.04 3.22 3.32 2fnfX12 ARG 109 HD3 -0.00 -0.01 0.03 -0.04 3.22 3.20 2fnfX12 VAL 110 H 0.01 0.01 0.05 -0.55 8.24 7.77 2fnfX12 VAL 110 HA 0.02 0.12 0.83 -0.75 4.13 4.34 2fnfX12 VAL 110 HB 0.04 0.10 0.10 -0.04 2.12 2.31 2fnfX12 VAL 110 HG13 0.01 -0.01 0.00 -0.04 0.97 0.93 2fnfX12 VAL 110 HG23 0.03 -0.02 0.15 -0.04 0.95 1.07 2fnfX12 LEU 111 H 0.02 0.09 0.14 -0.55 8.37 8.07 2fnfX12 LEU 111 HA 0.02 0.24 0.61 -0.75 4.35 4.46 2fnfX12 LEU 111 HB2 0.02 -0.03 0.07 -0.04 1.64 1.66 2fnfX12 LEU 111 HB3 0.01 -0.12 0.15 -0.04 1.64 1.64 2fnfX12 LEU 111 HG 0.01 -0.01 0.01 -0.04 1.64 1.61 2fnfX12 LEU 111 HD13 0.01 0.02 -0.06 -0.04 0.93 0.87 2fnfX12 LEU 111 HD23 0.01 0.02 -0.08 -0.04 0.89 0.80 2fnfX12 ALA 112 H 0.02 0.18 0.05 -0.55 8.40 8.10 2fnfX12 ALA 112 HA 0.03 0.18 0.44 -0.75 4.34 4.24 2fnfX12 ALA 112 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 2fnfX12 GLU 113 H 0.03 0.37 -1.12 -0.55 8.60 7.33 2fnfX12 GLU 113 HA 0.02 0.04 0.30 -0.75 4.29 3.89 2fnfX12 GLU 113 HB2 0.03 0.06 0.03 -0.04 2.09 2.18 2fnfX12 GLU 113 HB3 0.02 0.01 -0.02 -0.04 1.99 1.97 2fnfX12 GLU 113 HG2 0.02 0.03 0.01 -0.04 2.34 2.36 2fnfX12 GLU 113 HG3 0.02 -0.15 -0.07 -0.04 2.34 2.10 2fnfX12 ARG 114 H 0.04 0.18 -0.28 -0.55 8.46 7.85 2fnfX12 ARG 114 HA 0.03 0.03 0.47 -0.75 4.34 4.11 2fnfX12 ARG 114 HB2 0.07 0.06 0.19 -0.04 1.90 2.17 2fnfX12 ARG 114 HB3 0.06 0.16 -0.05 -0.04 1.80 1.92 2fnfX12 ARG 114 HG2 0.08 -0.05 -0.02 -0.04 1.67 1.64 2fnfX12 ARG 114 HG3 0.08 -0.08 0.03 -0.04 1.67 1.67 2fnfX12 ARG 114 HD2 0.27 0.19 -0.09 -0.04 3.22 3.55 2fnfX12 ARG 114 HD3 0.25 0.05 -0.00 -0.04 3.22 3.47 2fnfX12 GLY 115 H 0.01 0.45 0.10 -0.55 8.43 8.43 2fnfX12 GLY 115 HA2 -0.00 0.08 0.44 -0.51 4.01 4.01 2fnfX12 GLY 115 HA3 -0.00 -0.00 0.29 -0.51 4.01 3.79 2fnfX12 GLU 116 H -0.00 0.03 -0.25 -0.55 8.60 7.83 2fnfX12 GLU 116 HA -0.03 0.10 0.70 -0.75 4.29 4.30 2fnfX12 GLU 116 HB2 -0.01 -0.01 0.05 -0.04 2.09 2.08 2fnfX12 GLU 116 HB3 -0.02 -0.01 -0.05 -0.04 1.99 1.87 2fnfX12 GLU 116 HG2 -0.01 -0.05 -0.11 -0.04 2.34 2.14 2fnfX12 GLU 116 HG3 -0.01 0.01 -0.01 -0.04 2.34 2.29 2fnfX12 GLY 117 H -0.07 0.11 0.11 -0.55 8.43 8.04 2fnfX12 GLY 117 HA2 -0.18 -0.04 0.31 -0.51 4.01 3.59 2fnfX12 GLY 117 HA3 -0.14 0.07 0.41 -0.51 4.01 3.84 2fnfX12 HIS 118 H -0.33 0.12 0.11 -0.55 8.41 7.76 2fnfX12 HIS 118 HA -0.33 -0.10 0.50 -0.75 4.63 3.95 2fnfX12 HIS 118 HB2 -0.61 0.10 0.14 -0.04 3.26 2.86 2fnfX12 HIS 118 HB3 -1.56 -0.12 0.01 -0.04 3.20 1.49 2fnfX12 HIS 118 HD2 -0.02 0.08 0.01 -0.04 6.97 7.00 2fnfX12 HIS 118 HE1 -0.17 0.05 -0.47 -0.04 7.75 7.12 2fnfX12 ARG 119 H -0.12 0.01 0.23 -0.55 8.46 8.02 2fnfX12 ARG 119 HA 0.01 0.34 0.40 -0.75 4.34 4.34 2fnfX12 ARG 119 HB2 0.01 -0.00 -0.01 -0.04 1.90 1.85 2fnfX12 ARG 119 HB3 -0.03 0.21 0.09 -0.04 1.80 2.03 2fnfX12 ARG 119 HG2 -0.07 -0.26 0.18 -0.04 1.67 1.48 2fnfX12 ARG 119 HG3 -0.02 -0.08 0.01 -0.04 1.67 1.54 2fnfX12 ARG 119 HD2 -0.03 0.14 0.02 -0.04 3.22 3.31 2fnfX12 ARG 119 HD3 -0.02 -0.12 -0.01 -0.04 3.22 3.03 2fnfX12 PHE 120 H -0.25 -0.15 -0.22 -0.55 8.34 7.17 2fnfX12 PHE 120 HA -0.01 -0.13 -0.38 -0.75 4.62 3.35 2fnfX12 PHE 120 HB2 0.02 0.25 -0.17 -0.04 3.15 3.20 2fnfX12 PHE 120 HB3 0.01 -0.08 0.05 -0.04 3.06 3.00 2fnfX12 PHE 120 HD2 0.01 0.09 -0.18 -0.04 7.28 7.15 2fnfX12 PHE 120 HE2 -0.01 0.02 0.02 -0.04 7.38 7.37 2fnfX12 PHE 120 HZ -0.02 0.11 0.04 -0.04 7.32 7.41 2fnfX12 VAL 121 H 0.06 0.29 -0.10 -0.55 8.24 7.93 2fnfX12 VAL 121 HA 0.07 0.20 0.53 -0.75 4.13 4.17 2fnfX12 VAL 121 HB 0.03 0.08 -0.01 -0.04 2.12 2.18 2fnfX12 VAL 121 HG13 0.03 -0.01 -0.11 -0.04 0.97 0.84 2fnfX12 VAL 121 HG23 0.02 -0.06 0.15 -0.04 0.95 1.02 2fnfX12 GLU 122 H 0.06 0.34 0.28 -0.55 8.60 8.74 2fnfX12 GLU 122 HA 0.04 0.12 0.39 -0.75 4.29 4.09 2fnfX12 GLU 122 HB2 0.03 0.03 0.17 -0.04 2.09 2.28 2fnfX12 GLU 122 HB3 0.03 0.09 0.15 -0.04 1.99 2.21 2fnfX12 GLU 122 HG2 0.01 0.11 -0.31 -0.04 2.34 2.11 2fnfX12 GLU 122 HG3 0.01 0.06 -0.08 -0.04 2.34 2.29 2fnfX12 LEU 123 H 0.03 0.56 0.23 -0.55 8.37 8.63 2fnfX12 LEU 123 HA 0.03 0.06 0.50 -0.75 4.35 4.18 2fnfX12 LEU 123 HB2 0.03 0.04 0.15 -0.04 1.64 1.82 2fnfX12 LEU 123 HB3 0.01 -0.10 0.26 -0.04 1.64 1.76 2fnfX12 LEU 123 HG 0.01 -0.14 -0.14 -0.04 1.64 1.33 2fnfX12 LEU 123 HD13 0.04 0.01 -0.01 -0.04 0.93 0.92 2fnfX12 LEU 123 HD23 0.02 0.00 0.07 -0.04 0.89 0.94 2fnfX12 ALA 124 H 0.02 0.18 0.16 -0.55 8.40 8.22 2fnfX12 ALA 124 HA 0.01 0.10 0.42 -0.75 4.34 4.11 2fnfX12 ALA 124 HB3 0.01 0.02 0.14 -0.04 1.41 1.54 2fnfX12 LEU 125 H 0.00 0.31 -0.62 -0.55 8.37 7.52 2fnfX12 LEU 125 HA 0.01 -0.01 0.36 -0.75 4.35 3.95 2fnfX12 LEU 125 HB2 -0.00 0.28 -0.09 -0.04 1.64 1.79 2fnfX12 LEU 125 HB3 0.00 -0.11 0.00 -0.04 1.64 1.49 2fnfX12 LEU 125 HG -0.03 -0.06 -0.12 -0.04 1.64 1.40 2fnfX12 LEU 125 HD13 -0.06 0.03 -0.29 -0.04 0.93 0.57 2fnfX12 LEU 125 HD23 -0.02 -0.04 0.06 -0.04 0.89 0.85 2fnfX12 ARG 126 H 0.01 0.11 0.14 -0.55 8.46 8.16 2fnfX12 ARG 126 HA 0.00 0.08 0.60 -0.75 4.34 4.27 2fnfX12 ARG 126 HB2 0.01 0.03 0.15 -0.04 1.90 2.04 2fnfX12 ARG 126 HB3 0.01 -0.02 0.22 -0.04 1.80 1.97 2fnfX12 ARG 126 HG2 0.00 -0.01 0.05 -0.04 1.67 1.67 2fnfX12 ARG 126 HG3 0.00 -0.00 0.05 -0.04 1.67 1.68 2fnfX12 ARG 126 HD2 0.01 -0.01 0.06 -0.04 3.22 3.23 2fnfX12 ARG 126 HD3 0.00 -0.02 0.03 -0.04 3.22 3.19 2fnfX12 GLY 127 H -0.01 0.53 -0.22 -0.55 8.43 8.19 2fnfX12 GLY 127 HA2 -0.02 0.03 0.28 -0.51 4.01 3.79 2fnfX12 GLY 127 HA3 -0.01 0.03 0.46 -0.51 4.01 3.98 2fnfX12 GLY 128 H -0.02 0.01 0.11 -0.55 8.43 7.99 2fnfX12 GLY 128 HA2 -0.01 -0.03 0.33 -0.51 4.01 3.78 2fnfX12 GLY 128 HA3 -0.00 0.14 0.46 -0.51 4.01 4.11 2fnfX12 PRO 129 HA -0.23 0.10 0.51 -0.51 4.44 4.30 2fnfX12 PRO 129 HB2 -0.39 0.02 -0.07 -0.04 2.28 1.80 2fnfX12 PRO 129 HB3 -0.15 -0.00 0.07 -0.04 2.02 1.89 2fnfX12 PRO 129 HG2 0.17 0.03 0.01 -0.04 2.03 2.20 2fnfX12 PRO 129 HG3 0.16 0.03 0.04 -0.04 2.03 2.22 2fnfX12 PRO 129 HD2 0.04 0.12 0.21 -0.04 3.68 4.01 2fnfX12 PRO 129 HD3 0.01 0.08 0.15 -0.04 3.65 3.85 2fnfX12 GLY 130 H -0.54 0.25 0.28 -0.55 8.43 7.88 2fnfX12 GLY 130 HA2 -0.06 0.18 0.72 -0.51 4.01 4.33 2fnfX12 GLY 130 HA3 -0.17 0.06 0.31 -0.51 4.01 3.70 2fnfX12 TRP 131 H 0.15 0.22 0.09 -0.55 7.97 7.88 2fnfX12 TRP 131 HA -0.09 0.16 0.78 -0.75 4.62 4.72 2fnfX12 TRP 131 HB2 -0.03 -0.00 -0.03 -0.04 3.23 3.13 2fnfX12 TRP 131 HB3 -0.04 0.07 -0.30 -0.04 3.23 2.91 2fnfX12 TRP 131 HD1 -0.02 0.01 -0.25 -0.04 7.22 6.93 2fnfX12 TRP 131 HE1 -0.01 0.05 -0.20 -0.04 10.20 10.00 2fnfX12 TRP 131 HE3 -0.02 -0.01 -0.59 -0.04 7.59 6.93 2fnfX12 TRP 131 HZ2 -0.01 0.01 -0.05 -0.04 7.44 7.36 2fnfX12 TRP 131 HZ3 0.00 0.04 0.10 -0.04 7.13 7.23 2fnfX12 TRP 131 HH2 -0.00 0.01 0.01 -0.04 7.19 7.17 2fnfX12 CYS 132 H -0.09 0.70 0.08 -0.55 8.50 8.65 2fnfX12 CYS 132 HA -0.05 0.34 0.67 -0.75 4.58 4.79 2fnfX12 CYS 132 HB2 -0.76 0.00 0.13 -0.04 2.97 2.30 2fnfX12 CYS 132 HB3 -0.05 0.07 0.30 -0.04 2.97 3.25 2fnfX12 ASP 133 H 0.06 0.53 0.30 -0.55 8.40 8.74 2fnfX12 ASP 133 HA 0.05 0.07 0.22 -0.75 4.63 4.22 2fnfX12 ASP 133 HB2 0.03 0.07 0.08 -0.04 2.71 2.85 2fnfX12 ASP 133 HB3 0.07 0.04 0.11 -0.04 2.70 2.89 2fnfX12 LEU 134 H -0.17 0.04 -0.43 -0.55 8.37 7.27 2fnfX12 LEU 134 HA -0.38 0.13 0.32 -0.75 4.35 3.67 2fnfX12 LEU 134 HB2 -1.57 0.02 -0.05 -0.04 1.64 -0.00 2fnfX12 LEU 134 HB3 -0.36 -0.17 -0.00 -0.04 1.64 1.07 2fnfX12 LEU 134 HG -0.17 0.03 -0.34 -0.04 1.64 1.11 2fnfX12 LEU 134 HD13 -0.34 0.03 -0.06 -0.04 0.93 0.52 2fnfX12 LEU 134 HD23 -0.17 -0.02 -0.07 -0.04 0.89 0.59 2fnfX12 CYS 135 H -0.03 -0.01 -0.14 -0.55 8.50 7.78 2fnfX12 CYS 135 HA 0.00 0.17 0.59 -0.75 4.58 4.59 2fnfX12 CYS 135 HB2 0.19 -0.03 0.17 -0.04 2.97 3.26 2fnfX12 CYS 135 HB3 0.12 0.04 0.06 -0.04 2.97 3.15 2fnfX12 GLY 136 H 0.07 0.67 -0.05 -0.55 8.43 8.57 2fnfX12 GLY 136 HA2 0.08 0.01 0.22 -0.51 4.01 3.81 2fnfX12 GLY 136 HA3 0.06 0.15 0.51 -0.51 4.01 4.21 2fnfX12 ARG 137 H 0.19 -0.07 -0.51 -0.55 8.46 7.52 2fnfX12 ARG 137 HA 0.37 0.16 0.78 -0.75 4.34 4.89 2fnfX12 ARG 137 HB2 0.27 -0.11 -0.00 -0.04 1.90 2.02 2fnfX12 ARG 137 HB3 0.16 0.05 -0.01 -0.04 1.80 1.96 2fnfX12 ARG 137 HG2 0.12 0.20 -0.25 -0.04 1.67 1.69 2fnfX12 ARG 137 HG3 0.08 -0.01 -0.04 -0.04 1.67 1.66 2fnfX12 ARG 137 HD2 0.08 0.02 -0.03 -0.04 3.22 3.25 2fnfX12 ARG 137 HD3 0.12 -0.05 0.02 -0.04 3.22 3.28 2fnfX12 GLU 138 H -0.05 0.18 0.15 -0.55 8.60 8.33 2fnfX12 GLU 138 HA -1.18 0.23 0.55 -0.75 4.29 3.14 2fnfX12 GLU 138 HB2 -0.61 0.05 0.03 -0.04 2.09 1.52 2fnfX12 GLU 138 HB3 -1.09 0.05 0.14 -0.04 1.99 1.04 2fnfX12 GLU 138 HG2 -0.12 -0.06 0.08 -0.04 2.34 2.20 2fnfX12 GLU 138 HG3 -0.17 0.05 0.02 -0.04 2.34 2.20 2fnfX12 VAL 139 H -0.53 0.59 0.16 -0.55 8.24 7.91 2fnfX12 VAL 139 HA -0.25 -0.00 0.78 -0.75 4.13 3.90 2fnfX12 VAL 139 HB -0.20 -0.03 -0.10 -0.04 2.12 1.75 2fnfX12 VAL 139 HG13 -0.68 -0.03 -0.21 -0.04 0.97 0.02 2fnfX12 VAL 139 HG23 -0.22 0.00 -0.13 -0.04 0.95 0.56 2fnfX12 LEU 140 H 0.06 0.16 0.19 -0.55 8.37 8.23 2fnfX12 LEU 140 HA -0.08 0.13 0.45 -0.75 4.35 4.09 2fnfX12 LEU 140 HB2 0.01 -0.11 0.10 -0.04 1.64 1.59 2fnfX12 LEU 140 HB3 -0.03 0.04 0.05 -0.04 1.64 1.66 2fnfX12 LEU 140 HG -0.00 0.02 0.09 -0.04 1.64 1.71 2fnfX12 LEU 140 HD13 -0.02 0.00 0.02 -0.04 0.93 0.89 2fnfX12 LEU 140 HD23 -0.06 0.01 -0.03 -0.04 0.89 0.78 2fnfX12 ARG 141 H 0.01 -0.15 -0.19 -0.55 8.46 7.57 2fnfX12 ARG 141 HA -0.02 0.25 0.68 -0.75 4.34 4.49 2fnfX12 ARG 141 HB2 0.01 -0.20 -0.01 -0.04 1.90 1.65 2fnfX12 ARG 141 HB3 -0.01 0.00 0.16 -0.04 1.80 1.91 2fnfX12 ARG 141 HG2 0.01 -0.08 -0.02 -0.04 1.67 1.54 2fnfX12 ARG 141 HG3 0.00 -0.02 0.03 -0.04 1.67 1.64 2fnfX12 ARG 141 HD2 -0.01 0.02 -0.03 -0.04 3.22 3.16 2fnfX12 ARG 141 HD3 -0.01 0.04 0.02 -0.04 3.22 3.22 2fnfX12 GLN 142 H -0.02 0.12 0.10 -0.55 8.47 8.13 2fnfX12 GLN 142 HA -0.03 0.18 0.65 -0.75 4.36 4.40 2fnfX12 GLN 142 HB2 -0.01 -0.08 0.20 -0.04 2.15 2.22 2fnfX12 GLN 142 HB3 -0.01 0.11 0.06 -0.04 2.02 2.14 2fnfX12 GLN 142 HG2 -0.01 0.03 0.05 -0.04 2.40 2.43 2fnfX12 GLN 142 HG3 -0.02 0.11 0.00 -0.04 2.39 2.44 2fnfX12 GLN 142 HE21 -0.01 0.06 0.02 -0.04 6.97 7.00 2fnfX12 GLN 142 HE22 -0.01 0.00 0.03 -0.04 7.69 7.67 2fnfX12 ALA 143 H -0.04 0.23 0.14 -0.55 8.40 8.18 2fnfX12 ALA 143 HA -0.02 0.07 0.32 -0.75 4.34 3.96 2fnfX12 ALA 143 HB3 -0.02 -0.01 -0.18 -0.04 1.41 1.15 2fnfX12 LEU 144 H 0.04 0.53 0.17 -0.55 8.37 8.57 2fnfX12 LEU 144 HA 0.09 0.12 0.45 -0.75 4.35 4.26 2fnfX12 LEU 144 HB2 -0.02 -0.01 0.17 -0.04 1.64 1.73 2fnfX12 LEU 144 HB3 0.11 -0.02 -0.03 -0.04 1.64 1.66 2fnfX12 LEU 144 HG -0.04 0.03 0.03 -0.04 1.64 1.62 2fnfX12 LEU 144 HD13 -0.30 0.01 0.06 -0.04 0.93 0.66 2fnfX12 LEU 144 HD23 0.02 0.02 0.04 -0.04 0.89 0.93 2fnfX12 ARG 145 H 0.11 0.47 -0.43 -0.55 8.46 8.06 2fnfX12 ARG 145 HA 0.13 0.30 0.63 -0.75 4.34 4.65 2fnfX12 ARG 145 HB2 0.08 -0.03 -0.12 -0.04 1.90 1.79 2fnfX12 ARG 145 HB3 0.06 0.22 0.11 -0.04 1.80 2.14 2fnfX12 ARG 145 HG2 0.02 -0.11 -0.59 -0.04 1.67 0.95 2fnfX12 ARG 145 HG3 0.07 -0.10 -0.47 -0.04 1.67 1.12 2fnfX12 ARG 145 HD2 0.04 0.06 -0.14 -0.04 3.22 3.14 2fnfX12 ARG 145 HD3 0.06 -0.01 -0.07 -0.04 3.22 3.15 2fnfX12 CYS 146 H -0.07 0.53 0.09 -0.55 8.50 8.50 2fnfX12 CYS 146 HA -0.16 -0.09 0.78 -0.75 4.58 4.36 2fnfX12 CYS 146 HB2 -0.94 0.09 0.09 -0.04 2.97 2.17 2fnfX12 CYS 146 HB3 -0.59 0.07 0.26 -0.04 2.97 2.67 2fnfX12 ALA 147 H -0.04 0.41 0.22 -0.55 8.40 8.45 2fnfX12 ALA 147 HA -0.02 0.11 0.20 -0.75 4.34 3.88 2fnfX12 ALA 147 HB3 -0.01 0.04 0.05 -0.04 1.41 1.45 2fnfX12 ASN 148 H -0.07 -0.13 -0.52 -0.55 8.53 7.27 2fnfX12 ASN 148 HA -0.03 0.18 0.47 -0.75 4.76 4.62 2fnfX12 ASN 148 HB2 -0.05 -0.16 0.03 -0.04 2.88 2.66 2fnfX12 ASN 148 HB3 -0.04 0.05 0.06 -0.04 2.79 2.82 2fnfX12 ASN 148 HD21 -0.06 0.08 0.03 -0.04 7.03 7.04 2fnfX12 ASN 148 HD22 -0.04 0.11 0.03 -0.04 7.74 7.81 2fnfX12 CYS 149 H -0.08 0.29 -0.49 -0.55 8.50 7.68 2fnfX12 CYS 149 HA -0.03 0.21 0.63 -0.75 4.58 4.63 2fnfX12 CYS 149 HB2 -0.03 -0.03 -0.10 -0.04 2.97 2.77 2fnfX12 CYS 149 HB3 -0.02 0.22 -0.34 -0.04 2.97 2.78 2fnfX12 LYS 150 H -0.17 -0.01 0.12 -0.55 8.42 7.80 2fnfX12 LYS 150 HA -0.05 0.27 0.89 -0.75 4.32 4.67 2fnfX12 LYS 150 HB2 -0.64 -0.07 0.23 -0.04 1.87 1.35 2fnfX12 LYS 150 HB3 -0.76 0.04 0.05 -0.04 1.79 1.08 2fnfX12 LYS 150 HG2 -0.06 0.12 -0.07 -0.04 1.46 1.41 2fnfX12 LYS 150 HG3 -0.12 -0.16 -0.15 -0.04 1.46 0.99 2fnfX12 LYS 150 HD2 -0.11 0.03 0.00 -0.04 1.69 1.57 2fnfX12 LYS 150 HD3 -0.03 -0.00 0.01 -0.04 1.68 1.61 2fnfX12 LYS 150 HE2 -0.00 -0.16 0.05 -0.04 2.99 2.83 2fnfX12 LYS 150 HE3 -0.50 -0.06 0.05 -0.04 2.99 2.44 2fnfX12 PHE 151 H -0.69 0.09 0.18 -0.55 8.34 7.37 2fnfX12 PHE 151 HA 0.01 0.20 0.68 -0.75 4.62 4.76 2fnfX12 PHE 151 HB2 0.03 -0.11 -0.10 -0.04 3.15 2.93 2fnfX12 PHE 151 HB3 0.01 0.23 -0.22 -0.04 3.06 3.03 2fnfX12 PHE 151 HD2 0.03 0.03 -0.36 -0.04 7.28 6.93 2fnfX12 PHE 151 HE2 0.03 0.06 -0.08 -0.04 7.38 7.35 2fnfX12 PHE 151 HZ 0.02 0.07 -0.07 -0.04 7.32 7.30 2fnfX12 THR 152 H 0.21 0.22 0.12 -0.55 8.28 8.29 2fnfX12 THR 152 HA 0.15 0.13 0.17 -0.75 4.39 4.08 2fnfX12 THR 152 HB 0.11 -0.15 0.36 -0.04 4.32 4.61 2fnfX12 THR 152 HG23 0.08 0.03 -0.07 -0.04 1.22 1.22 2fnfX12 CYS 153 H 0.25 0.74 0.21 -0.55 8.50 9.15 2fnfX12 CYS 153 HA 0.09 -0.02 0.72 -0.75 4.58 4.62 2fnfX12 CYS 153 HB2 0.18 -0.05 -0.11 -0.04 2.97 2.95 2fnfX12 CYS 153 HB3 0.48 0.01 -0.14 -0.04 2.97 3.27 2fnfX12 HIS 154 H 0.12 0.11 0.15 -0.55 8.41 8.24 2fnfX12 HIS 154 HA -0.01 0.10 0.37 -0.75 4.63 4.34 2fnfX12 HIS 154 HB2 -0.01 -0.14 0.11 -0.04 3.26 3.17 2fnfX12 HIS 154 HB3 -0.03 -0.05 0.09 -0.04 3.20 3.17 2fnfX12 HIS 154 HD2 -0.06 -0.15 0.14 -0.04 6.97 6.86 2fnfX12 HIS 154 HE1 -0.01 0.00 -0.05 -0.04 7.75 7.65 2fnfX12 SER 155 H 0.05 0.14 0.08 -0.55 8.46 8.18 2fnfX12 SER 155 HA -0.05 0.15 0.40 -0.75 4.49 4.24 2fnfX12 SER 155 HB2 -0.04 0.09 0.09 -0.04 3.95 4.04 2fnfX12 SER 155 HB3 -0.02 0.14 0.14 -0.04 3.93 4.15 2fnfX12 GLU 156 H 0.04 -0.00 -0.21 -0.55 8.60 7.88 2fnfX12 GLU 156 HA -0.02 0.15 0.36 -0.75 4.29 4.03 2fnfX12 GLU 156 HB2 -0.03 -0.11 0.05 -0.04 2.09 1.96 2fnfX12 GLU 156 HB3 -0.04 0.10 -0.01 -0.04 1.99 1.99 2fnfX12 GLU 156 HG2 -0.04 0.08 0.02 -0.04 2.34 2.36 2fnfX12 GLU 156 HG3 -0.02 0.07 0.02 -0.04 2.34 2.37 2fnfX12 CYS 157 H 0.09 -0.06 -0.36 -0.55 8.50 7.62 2fnfX12 CYS 157 HA 0.03 0.09 0.37 -0.75 4.58 4.32 2fnfX12 CYS 157 HB2 0.16 -0.05 0.10 -0.04 2.97 3.14 2fnfX12 CYS 157 HB3 0.09 0.04 0.07 -0.04 2.97 3.13 2fnfX12 ARG 158 H 0.01 0.42 -0.57 -0.55 8.46 7.77 2fnfX12 ARG 158 HA 0.11 -0.02 0.38 -0.75 4.34 4.06 2fnfX12 ARG 158 HB2 -0.42 -0.03 0.09 -0.04 1.90 1.49 2fnfX12 ARG 158 HB3 -0.28 -0.00 0.12 -0.04 1.80 1.60 2fnfX12 ARG 158 HG2 -0.10 0.17 0.08 -0.04 1.67 1.78 2fnfX12 ARG 158 HG3 -0.11 0.01 -0.30 -0.04 1.67 1.23 2fnfX12 ARG 158 HD2 -0.45 -0.03 -0.01 -0.04 3.22 2.70 2fnfX12 ARG 158 HD3 -0.29 -0.03 0.07 -0.04 3.22 2.93 2fnfX12 SER 159 H 0.01 0.32 -0.42 -0.55 8.46 7.83 2fnfX12 SER 159 HA 0.03 0.07 0.37 -0.75 4.49 4.21 2fnfX12 SER 159 HB2 0.02 -0.02 0.00 -0.04 3.95 3.91 2fnfX12 SER 159 HB3 0.00 0.01 0.12 -0.04 3.93 4.01 2fnfX12 LEU 160 H 0.06 0.29 -0.32 -0.55 8.37 7.85 2fnfX12 LEU 160 HA 0.06 0.04 0.35 -0.75 4.35 4.04 2fnfX12 LEU 160 HB2 0.10 0.10 0.05 -0.04 1.64 1.85 2fnfX12 LEU 160 HB3 0.07 -0.04 0.09 -0.04 1.64 1.71 2fnfX12 LEU 160 HG 0.03 -0.04 0.09 -0.04 1.64 1.68 2fnfX12 LEU 160 HD13 0.01 -0.02 0.02 -0.04 0.93 0.89 2fnfX12 LEU 160 HD23 0.02 0.00 -0.03 -0.04 0.89 0.84 2fnfX12 ILE 161 H 0.13 0.41 -0.60 -0.55 8.25 7.64 2fnfX12 ILE 161 HA 0.15 -0.00 0.64 -0.75 4.18 4.21 2fnfX12 ILE 161 HB 0.19 0.15 0.24 -0.04 1.89 2.43 2fnfX12 ILE 161 HG12 0.26 -0.04 -0.01 -0.04 1.49 1.66 2fnfX12 ILE 161 HG13 0.26 0.06 0.07 -0.04 1.21 1.56 2fnfX12 ILE 161 HG23 0.01 -0.06 0.02 -0.04 0.93 0.86 2fnfX12 ILE 161 HD13 -0.06 -0.04 0.06 -0.04 0.88 0.80 2fnfX12 GLN 162 H 0.09 0.24 0.21 -0.55 8.47 8.47 2fnfX12 GLN 162 HA 0.07 0.19 0.66 -0.75 4.36 4.52 2fnfX12 GLN 162 HB2 0.06 -0.02 0.11 -0.04 2.15 2.26 2fnfX12 GLN 162 HB3 0.05 -0.04 0.19 -0.04 2.02 2.17 2fnfX12 GLN 162 HG2 0.06 0.13 -0.20 -0.04 2.40 2.35 2fnfX12 GLN 162 HG3 0.04 -0.05 0.01 -0.04 2.39 2.35 2fnfX12 GLN 162 HE21 0.05 0.29 -0.11 -0.04 6.97 7.17 2fnfX12 GLN 162 HE22 0.04 -0.09 -0.03 -0.04 7.69 7.57 2fnfX12 LEU 163 H 0.12 0.17 -0.29 -0.55 8.37 7.82 2fnfX12 LEU 163 HA 0.04 0.10 0.59 -0.75 4.35 4.33 2fnfX12 LEU 163 HB2 0.03 -0.06 0.07 -0.04 1.64 1.64 2fnfX12 LEU 163 HB3 0.04 0.11 -0.18 -0.04 1.64 1.57 2fnfX12 LEU 163 HG 0.06 0.14 -0.19 -0.04 1.64 1.61 2fnfX12 LEU 163 HD13 0.04 0.00 -0.06 -0.04 0.93 0.87 2fnfX12 LEU 163 HD23 0.08 -0.02 -0.03 -0.04 0.89 0.88 2fnfX12 ASP 164 H -0.01 0.11 0.07 -0.55 8.40 8.03 2fnfX12 ASP 164 HA -0.33 0.03 0.31 -0.75 4.63 3.89 2fnfX12 ASP 164 HB2 -0.15 -0.09 0.14 -0.04 2.71 2.56 2fnfX12 ASP 164 HB3 -0.10 0.03 0.10 -0.04 2.70 2.70 2fnfX12 CYS 165 H -0.28 0.09 0.06 -0.55 8.50 7.83 2fnfX12 CYS 165 HA 0.13 -0.01 0.46 -0.75 4.58 4.41 2fnfX12 CYS 165 HB2 -0.09 0.04 0.14 -0.04 2.97 3.02 2fnfX12 CYS 165 HB3 -0.03 0.12 -0.09 -0.04 2.97 2.92 2fnfX12 ARG 166 H 0.02 0.16 0.10 -0.55 8.46 8.19 2fnfX12 ARG 166 HA -0.00 0.17 0.44 -0.75 4.34 4.19 2fnfX12 ARG 166 HB2 0.01 -0.00 0.04 -0.04 1.90 1.91 2fnfX12 ARG 166 HB3 0.01 0.02 0.02 -0.04 1.80 1.81 2fnfX12 ARG 166 HG2 0.03 0.17 -0.05 -0.04 1.67 1.78 2fnfX12 ARG 166 HG3 0.02 -0.02 -0.05 -0.04 1.67 1.59 2fnfX12 ARG 166 HD2 0.00 -0.02 -0.52 -0.04 3.22 2.63 2fnfX12 ARG 166 HD3 0.01 -0.05 -0.17 -0.04 3.22 2.97