============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 5 1.000 -10.107 12.621 6.606 -99.200 -91.000 HIS 7 0.900 -14.009 17.469 6.206 -99.200 -91.000 HIS 17 0.900 -17.487 10.236 21.280 -99.200 -91.000 HIS 19 0.900 -25.052 15.137 15.869 -99.200 -91.000 TRP 20 1.040 -20.200 16.022 16.408 -99.200 -91.000 TRP6 20 1.020 -20.807 16.837 14.275 -99.200 -91.000 HIS 21 0.900 -19.293 5.967 16.952 -99.200 -91.000 HIS 36 0.900 -9.853 0.815 9.109 -99.200 -91.000 TYR 38 0.840 -14.997 6.869 16.570 -99.200 -91.000 PHE 49 1.000 -15.543 15.995 21.081 -99.200 -91.000 PHE 54 1.000 -16.953 10.031 8.801 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fk3D1 GLU 131 HA -0.00 -0.03 0.19 -0.75 4.29 3.69 2fk3D1 GLU 131 HB2 -0.00 -0.05 -0.02 -0.04 2.09 1.98 2fk3D1 GLU 131 HB3 -0.00 -0.01 0.06 -0.04 1.99 2.00 2fk3D1 GLU 131 HG2 0.00 0.03 0.05 -0.04 2.34 2.38 2fk3D1 GLU 131 HG3 0.00 -0.02 0.05 -0.04 2.34 2.33 2fk3D1 ALA 132 H -0.00 0.27 0.16 -0.55 8.40 8.29 2fk3D1 ALA 132 HA -0.01 0.05 0.65 -0.75 4.34 4.27 2fk3D1 ALA 132 HB3 -0.01 0.02 -0.03 -0.04 1.41 1.35 2fk3D1 CYS 133 H -0.03 0.06 0.19 -0.55 8.50 8.18 2fk3D1 CYS 133 HA -0.02 0.25 0.87 -0.75 4.58 4.92 2fk3D1 CYS 133 HB2 -0.04 -0.06 0.05 -0.04 2.97 2.89 2fk3D1 CYS 133 HB3 -0.04 0.01 0.01 -0.04 2.97 2.91 2fk3D1 LYS 134 H 0.02 0.61 0.40 -0.55 8.42 8.89 2fk3D1 LYS 134 HA 0.03 0.10 0.90 -0.75 4.32 4.60 2fk3D1 LYS 134 HB2 0.00 0.09 -0.13 -0.04 1.87 1.80 2fk3D1 LYS 134 HB3 -0.00 -0.02 0.11 -0.04 1.79 1.83 2fk3D1 LYS 134 HG2 -0.02 -0.02 -0.07 -0.04 1.46 1.30 2fk3D1 LYS 134 HG3 -0.06 0.01 -0.39 -0.04 1.46 0.98 2fk3D1 LYS 134 HD2 0.03 -0.10 0.15 -0.04 1.69 1.73 2fk3D1 LYS 134 HD3 0.01 -0.00 0.02 -0.04 1.68 1.66 2fk3D1 LYS 134 HE2 -0.02 -0.06 0.01 -0.04 2.99 2.88 2fk3D1 LYS 134 HE3 -0.01 0.34 0.08 -0.04 2.99 3.36 2fk3D1 PHE 135 H 0.14 0.15 0.18 -0.55 8.34 8.26 2fk3D1 PHE 135 HA -0.10 0.21 1.05 -0.75 4.62 5.02 2fk3D1 PHE 135 HB2 -0.04 -0.03 0.08 -0.04 3.15 3.13 2fk3D1 PHE 135 HB3 -0.04 -0.02 0.15 -0.04 3.06 3.11 2fk3D1 PHE 135 HD2 -0.02 -0.03 -0.12 -0.04 7.28 7.07 2fk3D1 PHE 135 HE2 -0.05 -0.04 -0.13 -0.04 7.38 7.12 2fk3D1 PHE 135 HZ -0.08 -0.05 -0.07 -0.04 7.32 7.09 2fk3D1 LEU 136 H -1.06 0.85 0.50 -0.55 8.37 8.11 2fk3D1 LEU 136 HA -0.48 0.15 0.88 -0.75 4.35 4.14 2fk3D1 LEU 136 HB2 -1.44 -0.02 -0.04 -0.04 1.64 0.09 2fk3D1 LEU 136 HB3 -0.62 -0.00 0.02 -0.04 1.64 1.00 2fk3D1 LEU 136 HG -0.26 -0.03 -0.62 -0.04 1.64 0.69 2fk3D1 LEU 136 HD13 -0.05 -0.01 -0.13 -0.04 0.93 0.71 2fk3D1 LEU 136 HD23 -0.15 0.02 0.00 -0.04 0.89 0.72 2fk3D1 HIS 137 H -0.52 0.31 0.25 -0.55 8.41 7.90 2fk3D1 HIS 137 HA -0.26 0.15 0.78 -0.75 4.63 4.55 2fk3D1 HIS 137 HB2 -0.12 0.06 0.15 -0.04 3.26 3.32 2fk3D1 HIS 137 HB3 -0.37 0.01 -0.08 -0.04 3.20 2.72 2fk3D1 HIS 137 HD2 -0.05 0.01 -0.11 -0.04 6.97 6.77 2fk3D1 HIS 137 HE1 0.01 -0.00 -0.05 -0.04 7.75 7.66 2fk3D1 GLN 138 H 0.07 0.65 0.38 -0.55 8.47 9.03 2fk3D1 GLN 138 HA 0.01 0.13 0.60 -0.75 4.36 4.34 2fk3D1 GLN 138 HB2 0.16 0.06 -0.12 -0.04 2.15 2.21 2fk3D1 GLN 138 HB3 0.30 -0.07 0.04 -0.04 2.02 2.26 2fk3D1 GLN 138 HG2 0.29 -0.02 -0.11 -0.04 2.40 2.52 2fk3D1 GLN 138 HG3 0.11 0.05 0.10 -0.04 2.39 2.61 2fk3D1 GLN 138 HE21 0.17 -0.00 -0.07 -0.04 6.97 7.02 2fk3D1 GLN 138 HE22 0.42 -0.02 -0.12 -0.04 7.69 7.93 2fk3D1 GLU 139 H 0.08 0.29 0.18 -0.55 8.60 8.61 2fk3D1 GLU 139 HA -0.20 0.15 0.89 -0.75 4.29 4.38 2fk3D1 GLU 139 HB2 -0.03 0.12 -0.01 -0.04 2.09 2.12 2fk3D1 GLU 139 HB3 -0.08 -0.03 -0.08 -0.04 1.99 1.75 2fk3D1 GLU 139 HG2 0.07 -0.01 -0.01 -0.04 2.34 2.35 2fk3D1 GLU 139 HG3 0.04 0.02 -0.09 -0.04 2.34 2.26 2fk3D1 ARG 140 H 0.16 0.72 0.27 -0.55 8.46 9.06 2fk3D1 ARG 140 HA 0.12 0.12 0.95 -0.75 4.34 4.78 2fk3D1 ARG 140 HB2 0.26 -0.00 0.19 -0.04 1.90 2.31 2fk3D1 ARG 140 HB3 0.15 -0.02 0.09 -0.04 1.80 1.99 2fk3D1 ARG 140 HG2 0.36 -0.09 -0.59 -0.04 1.67 1.31 2fk3D1 ARG 140 HG3 0.57 0.01 -0.09 -0.04 1.67 2.11 2fk3D1 ARG 140 HD2 0.15 0.04 -0.03 -0.04 3.22 3.33 2fk3D1 ARG 140 HD3 0.21 0.01 -0.09 -0.04 3.22 3.30 2fk3D1 MET 141 H 0.07 0.18 0.12 -0.55 8.47 8.30 2fk3D1 MET 141 HA 0.06 0.14 0.36 -0.75 4.52 4.32 2fk3D1 MET 141 HB2 0.05 -0.02 0.14 -0.04 2.15 2.27 2fk3D1 MET 141 HB3 0.04 0.03 -0.01 -0.04 2.03 2.06 2fk3D1 MET 141 HG2 0.03 0.00 0.03 -0.04 2.63 2.64 2fk3D1 MET 141 HG3 0.03 0.03 0.08 -0.04 2.56 2.66 2fk3D1 MET 141 HE3 0.02 0.00 -0.02 -0.04 2.10 2.06 2fk3D1 ASP 142 H 0.08 -0.03 -0.39 -0.55 8.40 7.52 2fk3D1 ASP 142 HA 0.04 0.22 0.72 -0.75 4.63 4.86 2fk3D1 ASP 142 HB2 0.03 0.02 0.11 -0.04 2.71 2.83 2fk3D1 ASP 142 HB3 0.04 -0.01 -0.01 -0.04 2.70 2.67 2fk3D1 VAL 143 H 0.11 0.36 -0.16 -0.55 8.24 8.00 2fk3D1 VAL 143 HA 0.05 0.16 0.89 -0.75 4.13 4.47 2fk3D1 VAL 143 HB 0.16 -0.01 0.07 -0.04 2.12 2.29 2fk3D1 VAL 143 HG13 0.01 -0.01 -0.22 -0.04 0.97 0.71 2fk3D1 VAL 143 HG23 0.03 -0.01 -0.13 -0.04 0.95 0.80 2fk3D1 CYS 144 H 0.05 0.18 0.06 -0.55 8.50 8.24 2fk3D1 CYS 144 HA 0.17 0.27 0.78 -0.75 4.58 5.05 2fk3D1 CYS 144 HB2 0.05 0.07 -0.12 -0.04 2.97 2.94 2fk3D1 CYS 144 HB3 0.04 -0.04 0.10 -0.04 2.97 3.03 2fk3D1 GLU 145 H 0.41 0.74 0.21 -0.55 8.60 9.41 2fk3D1 GLU 145 HA -0.04 0.19 0.86 -0.75 4.29 4.54 2fk3D1 GLU 145 HB2 0.07 0.10 0.02 -0.04 2.09 2.23 2fk3D1 GLU 145 HB3 -0.48 -0.01 0.01 -0.04 1.99 1.46 2fk3D1 GLU 145 HG2 -0.33 0.01 -0.19 -0.04 2.34 1.79 2fk3D1 GLU 145 HG3 -1.20 0.01 -0.08 -0.04 2.34 1.04 2fk3D1 THR 146 H -0.03 0.09 0.20 -0.55 8.28 7.99 2fk3D1 THR 146 HA 0.19 0.30 0.65 -0.75 4.39 4.78 2fk3D1 THR 146 HB 0.14 -0.00 0.20 -0.04 4.32 4.61 2fk3D1 THR 146 HG23 0.03 0.05 0.10 -0.04 1.22 1.36 2fk3D1 HIS 147 H 0.42 0.48 0.30 -0.55 8.41 9.06 2fk3D1 HIS 147 HA 0.41 0.07 0.46 -0.75 4.63 4.82 2fk3D1 HIS 147 HB2 0.44 0.11 0.16 -0.04 3.26 3.94 2fk3D1 HIS 147 HB3 0.19 -0.02 0.16 -0.04 3.20 3.49 2fk3D1 HIS 147 HD2 0.01 0.00 0.01 -0.04 6.97 6.95 2fk3D1 HIS 147 HE1 -0.03 0.04 -0.05 -0.04 7.75 7.66 2fk3D1 LEU 148 H 0.23 0.12 -0.10 -0.55 8.37 8.08 2fk3D1 LEU 148 HA 0.17 0.11 0.36 -0.75 4.35 4.24 2fk3D1 LEU 148 HB2 0.11 0.05 0.09 -0.04 1.64 1.86 2fk3D1 LEU 148 HB3 0.09 -0.05 0.08 -0.04 1.64 1.72 2fk3D1 LEU 148 HG 0.03 0.01 -0.25 -0.04 1.64 1.38 2fk3D1 LEU 148 HD13 0.07 0.01 0.02 -0.04 0.93 0.98 2fk3D1 LEU 148 HD23 0.03 0.02 -0.02 -0.04 0.89 0.88 2fk3D1 HIS 149 H 0.10 0.05 -0.26 -0.55 8.41 7.75 2fk3D1 HIS 149 HA -0.16 0.07 0.37 -0.75 4.63 4.16 2fk3D1 HIS 149 HB2 -0.22 -0.02 0.10 -0.04 3.26 3.09 2fk3D1 HIS 149 HB3 -0.38 0.13 0.12 -0.04 3.20 3.02 2fk3D1 HIS 149 HD2 -0.24 0.01 0.00 -0.04 6.97 6.70 2fk3D1 HIS 149 HE1 -0.89 0.03 -0.12 -0.04 7.75 6.72 2fk3D1 TRP 150 H 0.06 0.44 -0.22 -0.55 7.97 7.71 2fk3D1 TRP 150 HA -0.18 0.03 0.34 -0.75 4.62 4.05 2fk3D1 TRP 150 HB2 -0.11 0.08 0.05 -0.04 3.23 3.21 2fk3D1 TRP 150 HB3 -0.10 -0.03 -0.10 -0.04 3.23 2.95 2fk3D1 TRP 150 HD1 0.25 0.03 -0.26 -0.04 7.22 7.21 2fk3D1 TRP 150 HE1 0.18 0.32 -0.09 -0.04 10.20 10.57 2fk3D1 TRP 150 HE3 -0.03 -0.04 -0.07 -0.04 7.59 7.40 2fk3D1 TRP 150 HZ2 0.11 0.10 -0.21 -0.04 7.44 7.39 2fk3D1 TRP 150 HZ3 0.07 -0.01 -0.16 -0.04 7.13 6.99 2fk3D1 TRP 150 HH2 0.11 -0.02 -0.20 -0.04 7.19 7.04 2fk3D1 HIS 151 H 0.02 0.54 -0.20 -0.55 8.41 8.21 2fk3D1 HIS 151 HA -0.42 0.03 0.45 -0.75 4.63 3.94 2fk3D1 HIS 151 HB2 -0.32 0.02 0.06 -0.04 3.26 2.99 2fk3D1 HIS 151 HB3 -0.14 0.08 0.11 -0.04 3.20 3.21 2fk3D1 HIS 151 HD2 -0.10 0.00 -0.09 -0.04 6.97 6.73 2fk3D1 HIS 151 HE1 -0.41 0.04 -0.06 -0.04 7.75 7.28 2fk3D1 THR 152 H -0.15 0.55 -0.17 -0.55 8.28 7.96 2fk3D1 THR 152 HA -0.29 0.02 0.40 -0.75 4.39 3.77 2fk3D1 THR 152 HB -0.25 0.12 0.14 -0.04 4.32 4.29 2fk3D1 THR 152 HG23 -0.15 -0.01 -0.08 -0.04 1.22 0.94 2fk3D1 VAL 153 H -0.33 0.52 -0.13 -0.55 8.24 7.75 2fk3D1 VAL 153 HA -0.22 0.02 0.36 -0.75 4.13 3.54 2fk3D1 VAL 153 HB -0.05 0.09 0.10 -0.04 2.12 2.23 2fk3D1 VAL 153 HG13 0.07 -0.01 -0.22 -0.04 0.97 0.77 2fk3D1 VAL 153 HG23 -0.48 0.03 -0.02 -0.04 0.95 0.43 2fk3D1 ALA 154 H -0.38 0.49 -0.29 -0.55 8.40 7.68 2fk3D1 ALA 154 HA -1.40 0.01 0.31 -0.75 4.34 2.51 2fk3D1 ALA 154 HB3 -0.86 0.02 0.02 -0.04 1.41 0.55 2fk3D1 LYS 155 H -0.51 0.63 -0.13 -0.55 8.42 7.85 2fk3D1 LYS 155 HA -0.27 -0.01 0.36 -0.75 4.32 3.64 2fk3D1 LYS 155 HB2 -0.60 0.04 0.10 -0.04 1.87 1.36 2fk3D1 LYS 155 HB3 -0.34 0.05 0.15 -0.04 1.79 1.61 2fk3D1 LYS 155 HG2 -0.15 -0.00 -0.16 -0.04 1.46 1.11 2fk3D1 LYS 155 HG3 -0.16 -0.04 0.06 -0.04 1.46 1.28 2fk3D1 LYS 155 HD2 -0.18 -0.01 -0.02 -0.04 1.69 1.44 2fk3D1 LYS 155 HD3 -0.16 -0.01 -0.03 -0.04 1.68 1.44 2fk3D1 LYS 155 HE2 -0.06 0.00 -0.03 -0.04 2.99 2.86 2fk3D1 LYS 155 HE3 -0.05 0.00 -0.00 -0.04 2.99 2.90 2fk3D1 GLU 156 H -0.23 0.73 -0.12 -0.55 8.60 8.44 2fk3D1 GLU 156 HA -0.10 0.01 0.42 -0.75 4.29 3.87 2fk3D1 GLU 156 HB2 -0.13 0.08 0.07 -0.04 2.09 2.07 2fk3D1 GLU 156 HB3 -0.08 -0.05 -0.00 -0.04 1.99 1.82 2fk3D1 GLU 156 HG2 -0.10 -0.05 0.00 -0.04 2.34 2.15 2fk3D1 GLU 156 HG3 -0.16 0.22 0.06 -0.04 2.34 2.42 2fk3D1 THR 157 H -0.15 0.53 -0.23 -0.55 8.28 7.88 2fk3D1 THR 157 HA 0.00 0.01 0.40 -0.75 4.39 4.05 2fk3D1 THR 157 HB 0.05 0.10 0.09 -0.04 4.32 4.51 2fk3D1 THR 157 HG23 0.19 -0.02 -0.15 -0.04 1.22 1.20 2fk3D1 CYS 158 H -0.04 0.47 -0.22 -0.55 8.50 8.16 2fk3D1 CYS 158 HA 0.06 0.02 0.29 -0.75 4.58 4.20 2fk3D1 CYS 158 HB2 -0.01 0.09 -0.05 -0.04 2.97 2.96 2fk3D1 CYS 158 HB3 0.05 -0.01 -0.54 -0.04 2.97 2.43 2fk3D1 SER 159 H -0.04 0.45 -0.14 -0.55 8.46 8.18 2fk3D1 SER 159 HA -0.01 0.09 0.45 -0.75 4.49 4.26 2fk3D1 SER 159 HB2 -0.04 0.05 0.14 -0.04 3.95 4.05 2fk3D1 SER 159 HB3 -0.03 -0.05 0.03 -0.04 3.93 3.84 2fk3D1 GLU 160 H -0.02 0.63 -0.19 -0.55 8.60 8.47 2fk3D1 GLU 160 HA -0.01 -0.02 0.43 -0.75 4.29 3.93 2fk3D1 GLU 160 HB2 -0.02 -0.04 0.12 -0.04 2.09 2.12 2fk3D1 GLU 160 HB3 -0.00 0.25 0.19 -0.04 1.99 2.39 2fk3D1 GLU 160 HG2 0.00 0.03 -0.31 -0.04 2.34 2.01 2fk3D1 GLU 160 HG3 -0.01 -0.07 0.02 -0.04 2.34 2.24 2fk3D1 LYS 161 H 0.01 0.36 -0.38 -0.55 8.42 7.86 2fk3D1 LYS 161 HA 0.00 0.07 0.61 -0.75 4.32 4.25 2fk3D1 LYS 161 HB2 0.02 0.04 0.01 -0.04 1.87 1.91 2fk3D1 LYS 161 HB3 0.01 -0.05 0.09 -0.04 1.79 1.80 2fk3D1 LYS 161 HG2 0.01 -0.04 -0.05 -0.04 1.46 1.34 2fk3D1 LYS 161 HG3 0.02 0.19 0.01 -0.04 1.46 1.64 2fk3D1 LYS 161 HD2 0.03 -0.03 -0.08 -0.04 1.69 1.58 2fk3D1 LYS 161 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.59 2fk3D1 LYS 161 HE2 0.03 0.02 -0.09 -0.04 2.99 2.92 2fk3D1 LYS 161 HE3 -0.00 -0.05 -0.07 -0.04 2.99 2.83 2fk3D1 SER 162 H 0.00 0.50 -0.75 -0.55 8.46 7.67 2fk3D1 SER 162 HA 0.00 0.04 0.37 -0.75 4.49 4.15 2fk3D1 SER 162 HB2 0.00 0.10 0.02 -0.04 3.95 4.04 2fk3D1 SER 162 HB3 0.00 -0.12 0.21 -0.04 3.93 3.98 2fk3D1 THR 163 H 0.01 0.70 -0.10 -0.55 8.28 8.34 2fk3D1 THR 163 HA 0.02 0.04 0.72 -0.75 4.39 4.42 2fk3D1 THR 163 HB 0.03 0.16 -0.17 -0.04 4.32 4.29 2fk3D1 THR 163 HG23 0.02 0.03 -0.33 -0.04 1.22 0.90 2fk3D1 ASN 164 H 0.04 0.80 0.19 -0.55 8.53 9.03 2fk3D1 ASN 164 HA 0.04 0.15 0.88 -0.75 4.76 5.07 2fk3D1 ASN 164 HB2 0.08 0.08 -0.02 -0.04 2.88 2.97 2fk3D1 ASN 164 HB3 0.08 0.04 -0.06 -0.04 2.79 2.81 2fk3D1 ASN 164 HD21 0.03 -0.04 -0.05 -0.04 7.03 6.93 2fk3D1 ASN 164 HD22 0.06 0.05 -0.05 -0.04 7.74 7.76 2fk3D1 LEU 165 H 0.04 0.15 0.12 -0.55 8.37 8.14 2fk3D1 LEU 165 HA 0.13 0.12 0.75 -0.75 4.35 4.60 2fk3D1 LEU 165 HB2 -0.05 0.02 0.04 -0.04 1.64 1.61 2fk3D1 LEU 165 HB3 0.03 -0.01 0.15 -0.04 1.64 1.77 2fk3D1 LEU 165 HG 0.21 0.00 -0.38 -0.04 1.64 1.43 2fk3D1 LEU 165 HD13 0.06 0.03 -0.14 -0.04 0.93 0.84 2fk3D1 LEU 165 HD23 -0.24 -0.02 -0.12 -0.04 0.89 0.47 2fk3D1 HIS 166 H 0.25 0.68 0.42 -0.55 8.41 9.22 2fk3D1 HIS 166 HA 0.08 0.11 0.52 -0.75 4.63 4.59 2fk3D1 HIS 166 HB2 0.07 -0.02 -0.03 -0.04 3.26 3.25 2fk3D1 HIS 166 HB3 0.09 -0.04 0.07 -0.04 3.20 3.27 2fk3D1 HIS 166 HD2 0.04 0.03 -0.04 -0.04 6.97 6.96 2fk3D1 HIS 166 HE1 0.03 -0.02 -0.05 -0.04 7.75 7.67 2fk3D1 ASP 167 H 0.25 0.27 0.33 -0.55 8.40 8.71 2fk3D1 ASP 167 HA 0.03 0.20 0.79 -0.75 4.63 4.90 2fk3D1 ASP 167 HB2 0.17 -0.08 0.04 -0.04 2.71 2.80 2fk3D1 ASP 167 HB3 0.06 0.03 0.02 -0.04 2.70 2.77 2fk3D1 TYR 168 H -0.21 0.30 0.22 -0.55 8.29 8.06 2fk3D1 TYR 168 HA 0.16 0.22 0.69 -0.75 4.56 4.88 2fk3D1 TYR 168 HB2 0.06 -0.00 0.07 -0.04 3.06 3.14 2fk3D1 TYR 168 HB3 0.09 0.05 -0.07 -0.04 2.98 3.01 2fk3D1 TYR 168 HD2 0.04 -0.01 -0.29 -0.04 7.15 6.84 2fk3D1 TYR 168 HE2 0.06 0.00 -0.07 -0.04 6.85 6.81 2fk3D1 GLY 169 H 0.17 0.78 0.41 -0.55 8.43 9.25 2fk3D1 GLY 169 HA2 -0.05 0.06 0.57 -0.51 4.01 4.08 2fk3D1 GLY 169 HA3 -0.02 0.06 0.40 -0.51 4.01 3.94 2fk3D1 MET 170 H -0.19 0.13 0.16 -0.55 8.47 8.02 2fk3D1 MET 170 HA -0.32 0.13 0.73 -0.75 4.52 4.31 2fk3D1 MET 170 HB2 -1.47 -0.01 -0.02 -0.04 2.15 0.60 2fk3D1 MET 170 HB3 -1.40 0.06 0.06 -0.04 2.03 0.71 2fk3D1 MET 170 HG2 -0.38 -0.02 0.06 -0.04 2.63 2.25 2fk3D1 MET 170 HG3 -1.02 -0.03 -0.01 -0.04 2.56 1.46 2fk3D1 MET 170 HE3 -0.47 0.02 -0.09 -0.04 2.10 1.51 2fk3D1 LEU 171 H -0.28 0.69 0.15 -0.55 8.37 8.38 2fk3D1 LEU 171 HA -0.00 0.18 0.76 -0.75 4.35 4.54 2fk3D1 LEU 171 HB2 -0.18 -0.10 -0.21 -0.04 1.64 1.11 2fk3D1 LEU 171 HB3 -0.05 0.03 -0.11 -0.04 1.64 1.46 2fk3D1 LEU 171 HG -0.11 -0.04 -0.38 -0.04 1.64 1.07 2fk3D1 LEU 171 HD13 -0.08 0.01 -0.23 -0.04 0.93 0.59 2fk3D1 LEU 171 HD23 -0.01 0.03 -0.19 -0.04 0.89 0.67 2fk3D1 LEU 172 H 0.06 0.15 0.11 -0.55 8.37 8.15 2fk3D1 LEU 172 HA 0.05 0.09 0.39 -0.75 4.35 4.13 2fk3D1 LEU 172 HB2 0.02 -0.04 -0.24 -0.04 1.64 1.33 2fk3D1 LEU 172 HB3 0.03 0.10 0.08 -0.04 1.64 1.81 2fk3D1 LEU 172 HG 0.00 -0.08 -0.04 -0.04 1.64 1.49 2fk3D1 LEU 172 HD13 -0.01 0.01 -0.12 -0.04 0.93 0.77 2fk3D1 LEU 172 HD23 0.01 0.02 0.02 -0.04 0.89 0.90 2fk3D1 PRO 173 HA -0.25 0.17 0.70 -0.51 4.44 4.56 2fk3D1 PRO 173 HB2 -0.14 0.02 0.06 -0.04 2.28 2.18 2fk3D1 PRO 173 HB3 -0.15 -0.02 0.08 -0.04 2.02 1.88 2fk3D1 PRO 173 HG2 0.03 0.05 0.10 -0.04 2.03 2.16 2fk3D1 PRO 173 HG3 0.10 0.04 0.06 -0.04 2.03 2.18 2fk3D1 PRO 173 HD2 0.10 0.03 0.19 -0.04 3.68 3.96 2fk3D1 PRO 173 HD3 0.28 0.11 -0.09 -0.04 3.65 3.91 2fk3D1 CYS 174 H -0.21 0.70 0.35 -0.55 8.50 8.79 2fk3D1 CYS 174 HA -0.03 0.17 0.79 -0.75 4.58 4.75 2fk3D1 CYS 174 HB2 0.00 -0.03 0.07 -0.04 2.97 2.98 2fk3D1 CYS 174 HB3 0.01 0.10 -0.11 -0.04 2.97 2.93 2fk3D1 GLY 175 H -0.18 0.24 0.19 -0.55 8.43 8.14 2fk3D1 GLY 175 HA2 -0.05 0.09 0.25 -0.51 4.01 3.80 2fk3D1 GLY 175 HA3 -0.06 0.11 0.47 -0.51 4.01 4.02 2fk3D1 ILE 176 H -0.04 0.20 0.10 -0.55 8.25 7.96 2fk3D1 ILE 176 HA -0.04 0.07 0.56 -0.75 4.18 4.01 2fk3D1 ILE 176 HB -0.01 0.01 0.19 -0.04 1.89 2.04 2fk3D1 ILE 176 HG12 -0.01 0.03 0.03 -0.04 1.49 1.50 2fk3D1 ILE 176 HG13 -0.02 -0.04 0.09 -0.04 1.21 1.19 2fk3D1 ILE 176 HG23 0.00 0.01 -0.06 -0.04 0.93 0.84 2fk3D1 ILE 176 HD13 -0.01 0.01 0.03 -0.04 0.88 0.88 2fk3D1 ASP 177 H -0.08 0.22 0.29 -0.55 8.40 8.29 2fk3D1 ASP 177 HA 0.06 0.03 0.34 -0.75 4.63 4.31 2fk3D1 ASP 177 HB2 0.06 -0.01 -0.12 -0.04 2.71 2.60 2fk3D1 ASP 177 HB3 0.09 0.10 0.18 -0.04 2.70 3.04 2fk3D1 LYS 178 H -0.40 0.28 -0.42 -0.55 8.42 7.32 2fk3D1 LYS 178 HA 0.07 0.23 0.85 -0.75 4.32 4.71 2fk3D1 LYS 178 HB2 -0.11 -0.16 -0.30 -0.04 1.87 1.26 2fk3D1 LYS 178 HB3 0.01 0.10 -0.29 -0.04 1.79 1.57 2fk3D1 LYS 178 HG2 -0.03 0.17 -0.57 -0.04 1.46 0.99 2fk3D1 LYS 178 HG3 -0.01 -0.00 -0.22 -0.04 1.46 1.19 2fk3D1 LYS 178 HD2 0.06 0.01 -0.38 -0.04 1.69 1.34 2fk3D1 LYS 178 HD3 0.07 0.04 -0.15 -0.04 1.68 1.60 2fk3D1 LYS 178 HE2 0.03 -0.08 -0.05 -0.04 2.99 2.85 2fk3D1 LYS 178 HE3 0.02 0.03 -0.06 -0.04 2.99 2.93 2fk3D1 PHE 179 H 0.41 0.78 0.25 -0.55 8.34 9.23 2fk3D1 PHE 179 HA 0.08 0.18 0.97 -0.75 4.62 5.10 2fk3D1 PHE 179 HB2 0.05 -0.03 -0.03 -0.04 3.15 3.11 2fk3D1 PHE 179 HB3 -0.12 0.26 0.10 -0.04 3.06 3.26 2fk3D1 PHE 179 HD2 0.16 0.07 -0.40 -0.04 7.28 7.07 2fk3D1 PHE 179 HE2 0.18 0.02 -0.14 -0.04 7.38 7.40 2fk3D1 PHE 179 HZ 0.15 0.01 -0.03 -0.04 7.32 7.40 2fk3D1 ARG 180 H 0.12 0.62 0.27 -0.55 8.46 8.92 2fk3D1 ARG 180 HA 0.28 0.24 1.01 -0.75 4.34 5.11 2fk3D1 ARG 180 HB2 0.05 0.10 0.15 -0.04 1.90 2.15 2fk3D1 ARG 180 HB3 0.05 -0.14 0.10 -0.04 1.80 1.77 2fk3D1 ARG 180 HG2 0.11 0.27 0.14 -0.04 1.67 2.15 2fk3D1 ARG 180 HG3 0.10 -0.12 -0.03 -0.04 1.67 1.58 2fk3D1 ARG 180 HD2 0.05 -0.12 0.04 -0.04 3.22 3.14 2fk3D1 ARG 180 HD3 0.05 0.04 -0.01 -0.04 3.22 3.26 2fk3D1 GLY 181 H -0.50 0.22 0.01 -0.55 8.43 7.62 2fk3D1 GLY 181 HA2 -1.78 0.08 0.49 -0.51 4.01 2.29 2fk3D1 GLY 181 HA3 -0.51 0.05 0.53 -0.51 4.01 3.57 2fk3D1 VAL 182 H -0.45 0.79 0.44 -0.55 8.24 8.47 2fk3D1 VAL 182 HA -0.23 0.11 0.90 -0.75 4.13 4.15 2fk3D1 VAL 182 HB -0.16 -0.05 -0.17 -0.04 2.12 1.70 2fk3D1 VAL 182 HG13 0.16 0.02 -0.07 -0.04 0.97 1.04 2fk3D1 VAL 182 HG23 0.06 0.02 -0.15 -0.04 0.95 0.84 2fk3D1 GLU 183 H 0.06 0.79 0.41 -0.55 8.60 9.32 2fk3D1 GLU 183 HA -0.06 0.20 1.07 -0.75 4.29 4.75 2fk3D1 GLU 183 HB2 0.08 0.01 0.08 -0.04 2.09 2.21 2fk3D1 GLU 183 HB3 0.06 -0.03 0.01 -0.04 1.99 1.99 2fk3D1 GLU 183 HG2 0.26 0.09 -0.36 -0.04 2.34 2.29 2fk3D1 GLU 183 HG3 0.60 -0.00 -0.07 -0.04 2.34 2.83 2fk3D1 PHE 184 H -0.65 0.86 0.46 -0.55 8.34 8.46 2fk3D1 PHE 184 HA 0.08 0.07 0.76 -0.75 4.62 4.78 2fk3D1 PHE 184 HB2 0.07 0.16 0.23 -0.04 3.15 3.57 2fk3D1 PHE 184 HB3 0.09 -0.06 -0.10 -0.04 3.06 2.94 2fk3D1 PHE 184 HD2 -0.04 -0.05 -0.38 -0.04 7.28 6.78 2fk3D1 PHE 184 HE2 -0.06 -0.01 -0.22 -0.04 7.38 7.06 2fk3D1 PHE 184 HZ -0.07 0.03 -0.17 -0.04 7.32 7.07 2fk3D1 VAL 185 H 0.29 0.61 0.39 -0.55 8.24 8.98 2fk3D1 VAL 185 HA 0.02 0.37 1.16 -0.75 4.13 4.92 2fk3D1 VAL 185 HB 0.23 -0.15 0.16 -0.04 2.12 2.32 2fk3D1 VAL 185 HG13 0.09 0.01 -0.23 -0.04 0.97 0.80 2fk3D1 VAL 185 HG23 0.26 -0.01 -0.18 -0.04 0.95 0.97 2fk3D1 CYS 186 H 0.05 0.56 0.36 -0.55 8.50 8.92 2fk3D1 CYS 186 HA 0.15 0.29 1.14 -0.75 4.58 5.41 2fk3D1 CYS 186 HB2 0.06 -0.01 0.12 -0.04 2.97 3.09 2fk3D1 CYS 186 HB3 0.08 0.06 -0.02 -0.04 2.97 3.05 2fk3D1 CYS 187 H 0.08 0.59 0.30 -0.55 8.50 8.92 2fk3D1 CYS 187 HA -0.02 0.16 0.98 -0.75 4.58 4.94 2fk3D1 CYS 187 HB2 -0.01 -0.01 0.03 -0.04 2.97 2.93 2fk3D1 CYS 187 HB3 -0.09 0.14 0.03 -0.04 2.97 3.02 2fk3D1 PRO 188 HA 0.01 0.11 0.46 -0.51 4.44 4.51 2fk3D1 PRO 188 HB2 -0.00 0.01 -0.05 -0.04 2.28 2.20 2fk3D1 PRO 188 HB3 0.00 0.05 0.06 -0.04 2.02 2.09 2fk3D1 PRO 188 HG2 -0.01 0.07 -0.22 -0.04 2.03 1.83 2fk3D1 PRO 188 HG3 -0.00 0.10 -0.05 -0.04 2.03 2.03 2fk3D1 PRO 188 HD2 -0.03 0.08 0.05 -0.04 3.68 3.74 2fk3D1 PRO 188 HD3 -0.02 0.19 -0.25 -0.04 3.65 3.53 2fk3D1 LEU 189 H 0.01 0.23 0.12 -0.55 8.37 8.18 2fk3D1 LEU 189 HA 0.03 0.10 0.35 -0.75 4.35 4.08 2fk3D1 LEU 189 HB2 0.01 0.01 0.08 -0.04 1.64 1.71 2fk3D1 LEU 189 HB3 0.02 -0.01 0.05 -0.04 1.64 1.65 2fk3D1 LEU 189 HG 0.01 0.10 0.05 -0.04 1.64 1.76 2fk3D1 LEU 189 HD13 0.01 -0.00 0.01 -0.04 0.93 0.91 2fk3D1 LEU 189 HD23 0.02 -0.01 -0.14 -0.04 0.89 0.72