============================================================================= 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 4 1.000 9.303 -0.944 13.022 -99.200 -91.000 HIS 6 0.900 15.605 -0.262 15.436 -99.200 -91.000 HIS 16 0.900 18.134 2.245 -0.597 -99.200 -91.000 HIS 18 0.900 25.794 -3.036 4.483 -99.200 -91.000 TRP 19 1.040 22.443 0.824 5.971 -99.200 -91.000 TRP6 19 1.020 22.947 -0.410 7.927 -99.200 -91.000 HIS 20 0.900 16.127 -3.867 -0.552 -99.200 -91.000 HIS 35 0.900 4.769 -7.352 3.673 -99.200 -91.000 TYR 37 0.840 13.191 -1.081 1.576 -99.200 -91.000 PHE 48 1.000 20.211 6.578 3.663 -99.200 -91.000 PHE 53 1.000 14.863 -4.860 8.920 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fk3H1 ALA 132 HA -0.01 -0.08 0.26 -0.75 4.34 3.75 2fk3H1 ALA 132 HB3 -0.00 -0.01 0.08 -0.04 1.41 1.44 2fk3H1 CYS 133 H -0.02 0.03 0.13 -0.55 8.50 8.09 2fk3H1 CYS 133 HA -0.03 0.20 1.04 -0.75 4.58 5.04 2fk3H1 CYS 133 HB2 -0.04 -0.09 -0.03 -0.04 2.97 2.77 2fk3H1 CYS 133 HB3 -0.07 0.25 0.02 -0.04 2.97 3.12 2fk3H1 LYS 134 H -0.01 0.70 0.39 -0.55 8.42 8.95 2fk3H1 LYS 134 HA 0.03 0.18 1.01 -0.75 4.32 4.77 2fk3H1 LYS 134 HB2 -0.00 -0.05 0.09 -0.04 1.87 1.86 2fk3H1 LYS 134 HB3 -0.00 0.01 -0.02 -0.04 1.79 1.74 2fk3H1 LYS 134 HG2 0.01 0.04 -0.11 -0.04 1.46 1.35 2fk3H1 LYS 134 HG3 0.00 0.03 -0.14 -0.04 1.46 1.32 2fk3H1 LYS 134 HD2 0.01 -0.00 -0.06 -0.04 1.69 1.60 2fk3H1 LYS 134 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.57 2fk3H1 LYS 134 HE2 0.01 0.00 -0.04 -0.04 2.99 2.92 2fk3H1 LYS 134 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.89 2fk3H1 PHE 135 H 0.12 0.21 0.18 -0.55 8.34 8.30 2fk3H1 PHE 135 HA -0.11 0.25 1.08 -0.75 4.62 5.08 2fk3H1 PHE 135 HB2 -0.06 -0.01 0.02 -0.04 3.15 3.06 2fk3H1 PHE 135 HB3 -0.06 -0.02 0.16 -0.04 3.06 3.11 2fk3H1 PHE 135 HD2 -0.06 -0.02 -0.25 -0.04 7.28 6.91 2fk3H1 PHE 135 HE2 -0.10 -0.04 -0.14 -0.04 7.38 7.06 2fk3H1 PHE 135 HZ -0.10 -0.04 -0.10 -0.04 7.32 7.04 2fk3H1 LEU 136 H -0.80 0.70 0.37 -0.55 8.37 8.08 2fk3H1 LEU 136 HA -0.11 0.15 0.89 -0.75 4.35 4.54 2fk3H1 LEU 136 HB2 -1.01 -0.01 -0.09 -0.04 1.64 0.49 2fk3H1 LEU 136 HB3 -0.32 0.02 -0.00 -0.04 1.64 1.29 2fk3H1 LEU 136 HG -0.16 -0.11 -0.57 -0.04 1.64 0.76 2fk3H1 LEU 136 HD13 0.01 0.01 -0.16 -0.04 0.93 0.74 2fk3H1 LEU 136 HD23 -0.04 0.06 -0.06 -0.04 0.89 0.81 2fk3H1 HIS 137 H -0.17 0.29 0.23 -0.55 8.41 8.22 2fk3H1 HIS 137 HA -0.22 0.12 0.52 -0.75 4.63 4.30 2fk3H1 HIS 137 HB2 -0.05 0.17 0.13 -0.04 3.26 3.48 2fk3H1 HIS 137 HB3 -0.11 -0.04 0.09 -0.04 3.20 3.09 2fk3H1 HIS 137 HD2 -0.02 -0.02 -0.25 -0.04 6.97 6.63 2fk3H1 HIS 137 HE1 0.03 0.02 -0.02 -0.04 7.75 7.73 2fk3H1 GLN 138 H 0.16 0.59 0.33 -0.55 8.47 9.00 2fk3H1 GLN 138 HA -0.05 0.17 0.90 -0.75 4.36 4.62 2fk3H1 GLN 138 HB2 0.27 -0.01 -0.05 -0.04 2.15 2.33 2fk3H1 GLN 138 HB3 0.32 -0.05 0.02 -0.04 2.02 2.27 2fk3H1 GLN 138 HG2 0.14 -0.00 0.01 -0.04 2.40 2.51 2fk3H1 GLN 138 HG3 0.11 0.06 0.00 -0.04 2.39 2.52 2fk3H1 GLN 138 HE21 0.10 0.00 -0.06 -0.04 6.97 6.97 2fk3H1 GLN 138 HE22 0.12 0.03 -0.07 -0.04 7.69 7.74 2fk3H1 GLU 139 H -0.02 0.27 0.11 -0.55 8.60 8.42 2fk3H1 GLU 139 HA -0.18 0.24 0.80 -0.75 4.29 4.40 2fk3H1 GLU 139 HB2 -0.02 0.08 -0.10 -0.04 2.09 2.01 2fk3H1 GLU 139 HB3 -0.06 -0.05 -0.06 -0.04 1.99 1.79 2fk3H1 GLU 139 HG2 0.11 -0.04 -0.08 -0.04 2.34 2.28 2fk3H1 GLU 139 HG3 0.05 -0.00 0.02 -0.04 2.34 2.37 2fk3H1 ARG 140 H 0.16 0.52 0.25 -0.55 8.46 8.84 2fk3H1 ARG 140 HA 0.09 0.14 0.93 -0.75 4.34 4.74 2fk3H1 ARG 140 HB2 0.21 -0.06 0.14 -0.04 1.90 2.14 2fk3H1 ARG 140 HB3 0.12 -0.00 0.09 -0.04 1.80 1.97 2fk3H1 ARG 140 HG2 0.37 -0.05 -0.10 -0.04 1.67 1.85 2fk3H1 ARG 140 HG3 0.29 0.01 -0.03 -0.04 1.67 1.90 2fk3H1 ARG 140 HD2 0.11 0.01 -0.02 -0.04 3.22 3.28 2fk3H1 ARG 140 HD3 0.12 0.07 -0.14 -0.04 3.22 3.23 2fk3H1 MET 141 H 0.06 0.19 0.13 -0.55 8.47 8.30 2fk3H1 MET 141 HA 0.06 0.17 0.55 -0.75 4.52 4.54 2fk3H1 MET 141 HB2 0.04 -0.01 0.07 -0.04 2.15 2.20 2fk3H1 MET 141 HB3 0.04 0.04 0.13 -0.04 2.03 2.19 2fk3H1 MET 141 HG2 0.04 -0.02 0.03 -0.04 2.63 2.64 2fk3H1 MET 141 HG3 0.03 0.01 0.03 -0.04 2.56 2.59 2fk3H1 MET 141 HE3 0.02 -0.00 -0.01 -0.04 2.10 2.08 2fk3H1 ASP 142 H 0.08 -0.05 -0.38 -0.55 8.40 7.50 2fk3H1 ASP 142 HA 0.04 0.24 0.79 -0.75 4.63 4.95 2fk3H1 ASP 142 HB2 0.05 -0.04 0.01 -0.04 2.71 2.69 2fk3H1 ASP 142 HB3 0.03 0.02 0.11 -0.04 2.70 2.83 2fk3H1 VAL 143 H 0.12 0.30 -0.20 -0.55 8.24 7.91 2fk3H1 VAL 143 HA 0.05 0.18 0.92 -0.75 4.13 4.53 2fk3H1 VAL 143 HB 0.30 0.05 0.06 -0.04 2.12 2.49 2fk3H1 VAL 143 HG13 -0.05 -0.01 -0.11 -0.04 0.97 0.76 2fk3H1 VAL 143 HG23 0.09 -0.03 -0.13 -0.04 0.95 0.84 2fk3H1 CYS 144 H 0.04 0.22 0.05 -0.55 8.50 8.25 2fk3H1 CYS 144 HA 0.19 0.24 0.45 -0.75 4.58 4.71 2fk3H1 CYS 144 HB2 0.06 0.09 -0.07 -0.04 2.97 3.00 2fk3H1 CYS 144 HB3 0.03 -0.04 0.10 -0.04 2.97 3.01 2fk3H1 GLU 145 H 0.42 0.73 0.23 -0.55 8.60 9.43 2fk3H1 GLU 145 HA -0.10 0.21 1.03 -0.75 4.29 4.67 2fk3H1 GLU 145 HB2 -0.48 0.07 -0.01 -0.04 2.09 1.63 2fk3H1 GLU 145 HB3 -0.71 -0.05 0.04 -0.04 1.99 1.23 2fk3H1 GLU 145 HG2 -0.38 -0.01 -0.28 -0.04 2.34 1.63 2fk3H1 GLU 145 HG3 -1.43 0.01 -0.07 -0.04 2.34 0.81 2fk3H1 THR 146 H -0.06 0.09 0.20 -0.55 8.28 7.96 2fk3H1 THR 146 HA 0.17 0.30 0.53 -0.75 4.39 4.64 2fk3H1 THR 146 HB 0.12 0.04 0.21 -0.04 4.32 4.65 2fk3H1 THR 146 HG23 0.01 0.05 0.10 -0.04 1.22 1.33 2fk3H1 HIS 147 H 0.41 0.47 0.33 -0.55 8.41 9.08 2fk3H1 HIS 147 HA 0.44 0.08 0.47 -0.75 4.63 4.87 2fk3H1 HIS 147 HB2 0.43 0.10 0.18 -0.04 3.26 3.93 2fk3H1 HIS 147 HB3 0.20 -0.03 0.18 -0.04 3.20 3.50 2fk3H1 HIS 147 HD2 0.04 0.00 0.02 -0.04 6.97 6.99 2fk3H1 HIS 147 HE1 0.12 0.04 -0.05 -0.04 7.75 7.81 2fk3H1 LEU 148 H 0.23 0.11 -0.12 -0.55 8.37 8.05 2fk3H1 LEU 148 HA 0.18 0.11 0.33 -0.75 4.35 4.22 2fk3H1 LEU 148 HB2 0.10 0.04 0.09 -0.04 1.64 1.83 2fk3H1 LEU 148 HB3 0.08 -0.04 0.07 -0.04 1.64 1.70 2fk3H1 LEU 148 HG 0.03 0.01 -0.22 -0.04 1.64 1.41 2fk3H1 LEU 148 HD13 0.04 0.01 0.02 -0.04 0.93 0.95 2fk3H1 LEU 148 HD23 0.02 0.02 -0.02 -0.04 0.89 0.87 2fk3H1 HIS 149 H 0.10 0.05 -0.25 -0.55 8.41 7.76 2fk3H1 HIS 149 HA -0.16 0.07 0.37 -0.75 4.63 4.16 2fk3H1 HIS 149 HB2 -0.23 -0.04 0.12 -0.04 3.26 3.07 2fk3H1 HIS 149 HB3 -0.43 0.19 0.09 -0.04 3.20 3.00 2fk3H1 HIS 149 HD2 -2.31 0.03 -0.26 -0.04 6.97 4.38 2fk3H1 HIS 149 HE1 -0.26 0.04 -0.05 -0.04 7.75 7.43 2fk3H1 TRP 150 H 0.07 0.44 -0.27 -0.55 7.97 7.66 2fk3H1 TRP 150 HA -0.12 0.02 0.27 -0.75 4.62 4.04 2fk3H1 TRP 150 HB2 -0.08 0.10 0.05 -0.04 3.23 3.25 2fk3H1 TRP 150 HB3 -0.09 -0.03 -0.11 -0.04 3.23 2.96 2fk3H1 TRP 150 HD1 0.26 0.04 -0.23 -0.04 7.22 7.25 2fk3H1 TRP 150 HE1 0.17 0.43 -0.01 -0.04 10.20 10.75 2fk3H1 TRP 150 HE3 -0.00 -0.05 -0.07 -0.04 7.59 7.42 2fk3H1 TRP 150 HZ2 0.09 0.07 -0.22 -0.04 7.44 7.33 2fk3H1 TRP 150 HZ3 0.08 -0.02 -0.12 -0.04 7.13 7.03 2fk3H1 TRP 150 HH2 0.10 -0.04 -0.14 -0.04 7.19 7.06 2fk3H1 HIS 151 H 0.03 0.53 -0.17 -0.55 8.41 8.25 2fk3H1 HIS 151 HA -0.45 0.03 0.48 -0.75 4.63 3.93 2fk3H1 HIS 151 HB2 -0.29 0.01 0.07 -0.04 3.26 3.01 2fk3H1 HIS 151 HB3 -0.11 0.07 0.12 -0.04 3.20 3.23 2fk3H1 HIS 151 HD2 -0.12 0.02 -0.23 -0.04 6.97 6.59 2fk3H1 HIS 151 HE1 -0.09 0.06 -0.01 -0.04 7.75 7.66 2fk3H1 THR 152 H -0.11 0.54 -0.23 -0.55 8.28 7.94 2fk3H1 THR 152 HA -0.18 0.02 0.45 -0.75 4.39 3.93 2fk3H1 THR 152 HB -0.25 0.17 0.17 -0.04 4.32 4.36 2fk3H1 THR 152 HG23 -0.14 -0.02 -0.08 -0.04 1.22 0.95 2fk3H1 VAL 153 H -0.31 0.48 -0.11 -0.55 8.24 7.76 2fk3H1 VAL 153 HA -0.22 0.03 0.39 -0.75 4.13 3.57 2fk3H1 VAL 153 HB -0.01 0.09 0.11 -0.04 2.12 2.27 2fk3H1 VAL 153 HG13 0.06 -0.01 -0.21 -0.04 0.97 0.77 2fk3H1 VAL 153 HG23 -0.44 0.02 -0.04 -0.04 0.95 0.46 2fk3H1 ALA 154 H -0.44 0.52 -0.24 -0.55 8.40 7.70 2fk3H1 ALA 154 HA -1.62 0.01 0.29 -0.75 4.34 2.27 2fk3H1 ALA 154 HB3 -0.89 0.02 0.00 -0.04 1.41 0.50 2fk3H1 LYS 155 H -0.55 0.65 -0.08 -0.55 8.42 7.88 2fk3H1 LYS 155 HA -0.25 -0.02 0.36 -0.75 4.32 3.66 2fk3H1 LYS 155 HB2 -0.53 0.04 0.13 -0.04 1.87 1.47 2fk3H1 LYS 155 HB3 -0.28 0.04 0.17 -0.04 1.79 1.68 2fk3H1 LYS 155 HG2 -0.11 -0.00 -0.19 -0.04 1.46 1.11 2fk3H1 LYS 155 HG3 -0.12 -0.04 0.07 -0.04 1.46 1.32 2fk3H1 LYS 155 HD2 -0.03 -0.00 0.00 -0.04 1.69 1.62 2fk3H1 LYS 155 HD3 -0.06 -0.01 -0.02 -0.04 1.68 1.55 2fk3H1 LYS 155 HE2 -0.03 -0.00 -0.03 -0.04 2.99 2.89 2fk3H1 LYS 155 HE3 -0.02 0.01 0.00 -0.04 2.99 2.94 2fk3H1 GLU 156 H -0.22 0.66 -0.17 -0.55 8.60 8.32 2fk3H1 GLU 156 HA -0.08 0.01 0.39 -0.75 4.29 3.86 2fk3H1 GLU 156 HB2 -0.12 0.06 0.06 -0.04 2.09 2.05 2fk3H1 GLU 156 HB3 -0.08 -0.05 0.04 -0.04 1.99 1.86 2fk3H1 GLU 156 HG2 -0.10 -0.08 -0.00 -0.04 2.34 2.13 2fk3H1 GLU 156 HG3 -0.15 0.45 0.15 -0.04 2.34 2.74 2fk3H1 THR 157 H -0.16 0.55 -0.25 -0.55 8.28 7.87 2fk3H1 THR 157 HA 0.00 0.00 0.43 -0.75 4.39 4.08 2fk3H1 THR 157 HB 0.02 0.10 0.08 -0.04 4.32 4.48 2fk3H1 THR 157 HG23 0.21 -0.03 -0.17 -0.04 1.22 1.18 2fk3H1 CYS 158 H -0.03 0.52 -0.21 -0.55 8.50 8.23 2fk3H1 CYS 158 HA 0.07 -0.00 0.28 -0.75 4.58 4.18 2fk3H1 CYS 158 HB2 -0.01 0.14 0.00 -0.04 2.97 3.07 2fk3H1 CYS 158 HB3 0.05 -0.05 -0.55 -0.04 2.97 2.37 2fk3H1 SER 159 H -0.03 0.44 -0.14 -0.55 8.46 8.17 2fk3H1 SER 159 HA -0.00 0.14 0.47 -0.75 4.49 4.34 2fk3H1 SER 159 HB2 -0.03 0.06 0.15 -0.04 3.95 4.09 2fk3H1 SER 159 HB3 -0.02 -0.06 0.03 -0.04 3.93 3.84 2fk3H1 GLU 160 H -0.01 0.62 -0.17 -0.55 8.60 8.50 2fk3H1 GLU 160 HA -0.00 -0.03 0.39 -0.75 4.29 3.89 2fk3H1 GLU 160 HB2 -0.01 0.05 0.15 -0.04 2.09 2.24 2fk3H1 GLU 160 HB3 0.01 0.20 0.10 -0.04 1.99 2.25 2fk3H1 GLU 160 HG2 0.01 0.00 -0.04 -0.04 2.34 2.26 2fk3H1 GLU 160 HG3 -0.00 -0.06 0.08 -0.04 2.34 2.32 2fk3H1 LYS 161 H 0.01 0.38 -0.63 -0.55 8.42 7.63 2fk3H1 LYS 161 HA 0.01 0.13 0.80 -0.75 4.32 4.51 2fk3H1 LYS 161 HB2 0.02 0.02 -0.01 -0.04 1.87 1.86 2fk3H1 LYS 161 HB3 0.02 -0.05 0.09 -0.04 1.79 1.80 2fk3H1 LYS 161 HG2 0.02 -0.03 -0.13 -0.04 1.46 1.27 2fk3H1 LYS 161 HG3 0.03 0.16 -0.09 -0.04 1.46 1.52 2fk3H1 LYS 161 HD2 0.03 -0.02 -0.08 -0.04 1.69 1.58 2fk3H1 LYS 161 HD3 0.02 -0.04 -0.06 -0.04 1.68 1.56 2fk3H1 LYS 161 HE2 0.06 0.09 -0.13 -0.04 2.99 2.96 2fk3H1 LYS 161 HE3 0.03 -0.07 -0.11 -0.04 2.99 2.80 2fk3H1 SER 162 H 0.01 0.77 -0.19 -0.55 8.46 8.50 2fk3H1 SER 162 HA 0.01 0.01 0.39 -0.75 4.49 4.14 2fk3H1 SER 162 HB2 0.01 0.18 0.03 -0.04 3.95 4.13 2fk3H1 SER 162 HB3 0.01 -0.07 0.26 -0.04 3.93 4.09 2fk3H1 THR 163 H 0.02 0.53 -0.12 -0.55 8.28 8.16 2fk3H1 THR 163 HA 0.03 0.27 0.74 -0.75 4.39 4.67 2fk3H1 THR 163 HB 0.04 -0.14 -0.19 -0.04 4.32 3.99 2fk3H1 THR 163 HG23 0.02 0.03 -0.31 -0.04 1.22 0.91 2fk3H1 ASN 164 H 0.08 0.78 0.24 -0.55 8.53 9.08 2fk3H1 ASN 164 HA 0.05 0.15 0.91 -0.75 4.76 5.11 2fk3H1 ASN 164 HB2 0.15 -0.15 -0.02 -0.04 2.88 2.81 2fk3H1 ASN 164 HB3 0.07 0.03 -0.05 -0.04 2.79 2.79 2fk3H1 ASN 164 HD21 0.02 -0.02 -0.12 -0.04 7.03 6.87 2fk3H1 ASN 164 HD22 0.02 -0.03 -0.04 -0.04 7.74 7.65 2fk3H1 LEU 165 H 0.04 0.15 0.14 -0.55 8.37 8.15 2fk3H1 LEU 165 HA 0.14 0.15 0.63 -0.75 4.35 4.52 2fk3H1 LEU 165 HB2 -0.06 -0.00 -0.00 -0.04 1.64 1.54 2fk3H1 LEU 165 HB3 -0.03 -0.03 0.16 -0.04 1.64 1.70 2fk3H1 LEU 165 HG 0.15 0.20 -0.33 -0.04 1.64 1.63 2fk3H1 LEU 165 HD13 0.12 0.03 -0.15 -0.04 0.93 0.88 2fk3H1 LEU 165 HD23 -0.44 -0.05 -0.11 -0.04 0.89 0.25 2fk3H1 HIS 166 H 0.28 0.72 0.36 -0.55 8.41 9.22 2fk3H1 HIS 166 HA 0.07 0.17 0.89 -0.75 4.63 5.02 2fk3H1 HIS 166 HB2 0.05 0.04 0.20 -0.04 3.26 3.52 2fk3H1 HIS 166 HB3 0.05 -0.10 0.20 -0.04 3.20 3.31 2fk3H1 HIS 166 HD2 0.04 0.20 -0.33 -0.04 6.97 6.83 2fk3H1 HIS 166 HE1 0.02 -0.01 -0.03 -0.04 7.75 7.69 2fk3H1 ASP 167 H 0.19 0.06 0.18 -0.55 8.40 8.29 2fk3H1 ASP 167 HA -0.00 0.15 0.61 -0.75 4.63 4.63 2fk3H1 ASP 167 HB2 0.05 -0.01 0.12 -0.04 2.71 2.83 2fk3H1 ASP 167 HB3 0.05 -0.03 0.05 -0.04 2.70 2.72 2fk3H1 TYR 168 H -0.36 0.29 0.29 -0.55 8.29 7.96 2fk3H1 TYR 168 HA 0.04 0.20 0.73 -0.75 4.56 4.77 2fk3H1 TYR 168 HB2 0.02 0.01 0.08 -0.04 3.06 3.13 2fk3H1 TYR 168 HB3 0.06 0.04 -0.01 -0.04 2.98 3.02 2fk3H1 TYR 168 HD2 0.02 0.08 -0.26 -0.04 7.15 6.94 2fk3H1 TYR 168 HE2 0.18 0.01 -0.03 -0.04 6.85 6.97 2fk3H1 GLY 169 H 0.12 0.76 0.40 -0.55 8.43 9.16 2fk3H1 GLY 169 HA2 -0.04 0.09 0.78 -0.51 4.01 4.33 2fk3H1 GLY 169 HA3 -0.03 0.04 0.32 -0.51 4.01 3.83 2fk3H1 MET 170 H -0.19 0.13 0.16 -0.55 8.47 8.03 2fk3H1 MET 170 HA -0.33 0.16 0.76 -0.75 4.52 4.35 2fk3H1 MET 170 HB2 -0.79 -0.04 0.13 -0.04 2.15 1.40 2fk3H1 MET 170 HB3 -1.77 0.02 -0.11 -0.04 2.03 0.13 2fk3H1 MET 170 HG2 -1.77 -0.04 -0.07 -0.04 2.63 0.71 2fk3H1 MET 170 HG3 -0.55 0.17 0.09 -0.04 2.56 2.23 2fk3H1 MET 170 HE3 -0.09 0.01 -0.20 -0.04 2.10 1.78 2fk3H1 LEU 171 H -0.28 0.70 0.18 -0.55 8.37 8.42 2fk3H1 LEU 171 HA -0.02 0.17 0.84 -0.75 4.35 4.58 2fk3H1 LEU 171 HB2 -0.17 -0.08 -0.24 -0.04 1.64 1.12 2fk3H1 LEU 171 HB3 -0.05 0.02 -0.12 -0.04 1.64 1.45 2fk3H1 LEU 171 HG -0.11 -0.02 -0.37 -0.04 1.64 1.10 2fk3H1 LEU 171 HD13 -0.04 0.01 -0.32 -0.04 0.93 0.54 2fk3H1 LEU 171 HD23 -0.04 0.03 -0.20 -0.04 0.89 0.64 2fk3H1 LEU 172 H 0.06 0.16 0.10 -0.55 8.37 8.14 2fk3H1 LEU 172 HA 0.06 0.09 0.38 -0.75 4.35 4.12 2fk3H1 LEU 172 HB2 0.01 -0.01 -0.24 -0.04 1.64 1.35 2fk3H1 LEU 172 HB3 0.04 0.09 0.09 -0.04 1.64 1.82 2fk3H1 LEU 172 HG 0.00 -0.09 -0.19 -0.04 1.64 1.32 2fk3H1 LEU 172 HD13 0.01 0.02 -0.16 -0.04 0.93 0.75 2fk3H1 LEU 172 HD23 0.02 0.02 -0.00 -0.04 0.89 0.89 2fk3H1 PRO 173 HA -0.20 0.23 0.71 -0.51 4.44 4.67 2fk3H1 PRO 173 HB2 -0.06 0.01 0.07 -0.04 2.28 2.26 2fk3H1 PRO 173 HB3 0.06 0.00 0.10 -0.04 2.02 2.14 2fk3H1 PRO 173 HG2 0.04 0.05 0.13 -0.04 2.03 2.21 2fk3H1 PRO 173 HG3 0.10 0.04 0.08 -0.04 2.03 2.21 2fk3H1 PRO 173 HD2 0.09 0.04 0.22 -0.04 3.68 3.99 2fk3H1 PRO 173 HD3 0.22 0.10 -0.00 -0.04 3.65 3.94 2fk3H1 CYS 174 H -0.20 0.52 0.16 -0.55 8.50 8.43 2fk3H1 CYS 174 HA -0.02 0.18 0.80 -0.75 4.58 4.78 2fk3H1 CYS 174 HB2 0.01 -0.02 0.10 -0.04 2.97 3.03 2fk3H1 CYS 174 HB3 0.02 0.10 -0.14 -0.04 2.97 2.91 2fk3H1 GLY 175 H -0.15 0.26 0.10 -0.55 8.43 8.10 2fk3H1 GLY 175 HA2 -0.05 0.07 0.29 -0.51 4.01 3.81 2fk3H1 GLY 175 HA3 -0.06 0.15 0.49 -0.51 4.01 4.08 2fk3H1 ILE 176 H -0.04 0.20 0.11 -0.55 8.25 7.97 2fk3H1 ILE 176 HA -0.05 0.07 0.56 -0.75 4.18 4.01 2fk3H1 ILE 176 HB -0.01 0.02 0.18 -0.04 1.89 2.03 2fk3H1 ILE 176 HG12 -0.02 0.03 0.02 -0.04 1.49 1.48 2fk3H1 ILE 176 HG13 -0.02 -0.04 0.09 -0.04 1.21 1.20 2fk3H1 ILE 176 HG23 0.00 0.01 -0.05 -0.04 0.93 0.85 2fk3H1 ILE 176 HD13 -0.01 0.02 0.03 -0.04 0.88 0.88 2fk3H1 ASP 177 H -0.06 0.20 0.25 -0.55 8.40 8.24 2fk3H1 ASP 177 HA 0.11 0.04 0.35 -0.75 4.63 4.37 2fk3H1 ASP 177 HB2 0.05 0.08 -0.31 -0.04 2.71 2.49 2fk3H1 ASP 177 HB3 0.15 -0.13 0.33 -0.04 2.70 3.00 2fk3H1 LYS 178 H -0.40 0.27 -0.57 -0.55 8.42 7.17 2fk3H1 LYS 178 HA 0.08 0.27 0.90 -0.75 4.32 4.81 2fk3H1 LYS 178 HB2 -0.10 -0.11 -0.41 -0.04 1.87 1.21 2fk3H1 LYS 178 HB3 0.02 0.07 -0.32 -0.04 1.79 1.51 2fk3H1 LYS 178 HG2 -0.02 0.18 -0.68 -0.04 1.46 0.89 2fk3H1 LYS 178 HG3 -0.03 -0.05 -0.26 -0.04 1.46 1.08 2fk3H1 LYS 178 HD2 0.05 -0.10 -0.41 -0.04 1.69 1.19 2fk3H1 LYS 178 HD3 0.02 -0.00 -0.14 -0.04 1.68 1.51 2fk3H1 LYS 178 HE2 0.02 0.05 -0.49 -0.04 2.99 2.53 2fk3H1 LYS 178 HE3 -0.01 -0.05 -0.11 -0.04 2.99 2.78 2fk3H1 PHE 179 H 0.42 0.74 0.31 -0.55 8.34 9.26 2fk3H1 PHE 179 HA 0.08 0.19 0.88 -0.75 4.62 5.01 2fk3H1 PHE 179 HB2 -0.03 -0.02 -0.02 -0.04 3.15 3.05 2fk3H1 PHE 179 HB3 -0.12 0.33 0.04 -0.04 3.06 3.28 2fk3H1 PHE 179 HD2 0.16 0.04 -0.40 -0.04 7.28 7.04 2fk3H1 PHE 179 HE2 0.17 0.01 -0.15 -0.04 7.38 7.36 2fk3H1 PHE 179 HZ 0.14 -0.01 -0.05 -0.04 7.32 7.35 2fk3H1 ARG 180 H 0.11 0.66 0.40 -0.55 8.46 9.07 2fk3H1 ARG 180 HA 0.32 0.15 0.88 -0.75 4.34 4.93 2fk3H1 ARG 180 HB2 0.03 -0.09 0.09 -0.04 1.90 1.89 2fk3H1 ARG 180 HB3 0.09 0.13 0.25 -0.04 1.80 2.22 2fk3H1 ARG 180 HG2 0.11 0.21 0.11 -0.04 1.67 2.06 2fk3H1 ARG 180 HG3 0.08 0.09 0.02 -0.04 1.67 1.82 2fk3H1 ARG 180 HD2 0.04 -0.09 0.01 -0.04 3.22 3.13 2fk3H1 ARG 180 HD3 0.06 -0.02 0.08 -0.04 3.22 3.29 2fk3H1 GLY 181 H -0.53 0.26 0.04 -0.55 8.43 7.65 2fk3H1 GLY 181 HA2 -1.77 0.08 0.49 -0.51 4.01 2.31 2fk3H1 GLY 181 HA3 -0.50 0.01 0.56 -0.51 4.01 3.58 2fk3H1 VAL 182 H -0.37 0.72 0.41 -0.55 8.24 8.44 2fk3H1 VAL 182 HA -0.21 0.13 0.83 -0.75 4.13 4.13 2fk3H1 VAL 182 HB -0.17 -0.02 -0.13 -0.04 2.12 1.75 2fk3H1 VAL 182 HG13 0.13 0.01 -0.04 -0.04 0.97 1.04 2fk3H1 VAL 182 HG23 0.08 0.02 -0.17 -0.04 0.95 0.84 2fk3H1 GLU 183 H 0.03 0.70 0.38 -0.55 8.60 9.16 2fk3H1 GLU 183 HA -0.02 0.20 1.06 -0.75 4.29 4.78 2fk3H1 GLU 183 HB2 -0.21 0.06 0.06 -0.04 2.09 1.96 2fk3H1 GLU 183 HB3 -0.02 -0.03 0.01 -0.04 1.99 1.91 2fk3H1 GLU 183 HG2 -0.01 0.07 0.03 -0.04 2.34 2.39 2fk3H1 GLU 183 HG3 -0.00 -0.06 -0.05 -0.04 2.34 2.19 2fk3H1 PHE 184 H -0.79 0.79 0.43 -0.55 8.34 8.22 2fk3H1 PHE 184 HA -0.12 0.15 0.85 -0.75 4.62 4.75 2fk3H1 PHE 184 HB2 -0.03 0.07 0.04 -0.04 3.15 3.19 2fk3H1 PHE 184 HB3 0.01 -0.02 -0.12 -0.04 3.06 2.88 2fk3H1 PHE 184 HD2 -0.07 -0.05 -0.46 -0.04 7.28 6.66 2fk3H1 PHE 184 HE2 -0.03 -0.02 -0.20 -0.04 7.38 7.09 2fk3H1 PHE 184 HZ -0.03 0.02 -0.23 -0.04 7.32 7.04 2fk3H1 VAL 185 H 0.13 0.57 0.29 -0.55 8.24 8.69 2fk3H1 VAL 185 HA -0.15 0.36 1.21 -0.75 4.13 4.79 2fk3H1 VAL 185 HB 0.06 -0.16 0.19 -0.04 2.12 2.17 2fk3H1 VAL 185 HG13 -0.03 0.02 -0.19 -0.04 0.97 0.73 2fk3H1 VAL 185 HG23 -0.00 -0.01 -0.12 -0.04 0.95 0.78 2fk3H1 CYS 186 H -0.01 0.64 0.35 -0.55 8.50 8.93 2fk3H1 CYS 186 HA 0.11 0.29 0.93 -0.75 4.58 5.16 2fk3H1 CYS 186 HB2 0.04 -0.05 0.09 -0.04 2.97 3.01 2fk3H1 CYS 186 HB3 0.06 0.05 -0.11 -0.04 2.97 2.92 2fk3H1 CYS 187 H 0.08 0.74 0.34 -0.55 8.50 9.11 2fk3H1 CYS 187 HA -0.05 0.26 1.04 -0.75 4.58 5.08 2fk3H1 CYS 187 HB2 -0.14 -0.03 0.02 -0.04 2.97 2.79 2fk3H1 CYS 187 HB3 -0.13 -0.02 0.05 -0.04 2.97 2.83 2fk3H1 PRO 188 HA 0.02 0.19 0.48 -0.51 4.44 4.63 2fk3H1 PRO 188 HB2 0.01 -0.05 0.05 -0.04 2.28 2.25 2fk3H1 PRO 188 HB3 0.01 0.06 0.12 -0.04 2.02 2.17 2fk3H1 PRO 188 HG2 -0.00 0.08 0.09 -0.04 2.03 2.15 2fk3H1 PRO 188 HG3 0.00 0.09 0.12 -0.04 2.03 2.21 2fk3H1 PRO 188 HD2 -0.02 0.01 0.14 -0.04 3.68 3.77 2fk3H1 PRO 188 HD3 -0.02 0.25 0.23 -0.04 3.65 4.07 2fk3H1 LEU 189 H 0.05 0.03 -0.35 -0.55 8.37 7.55 2fk3H1 LEU 189 HA 0.06 0.29 0.69 -0.75 4.35 4.64 2fk3H1 LEU 189 HB2 0.07 -0.02 0.00 -0.04 1.64 1.66 2fk3H1 LEU 189 HB3 0.06 0.01 0.02 -0.04 1.64 1.68 2fk3H1 LEU 189 HG 0.03 0.11 -0.32 -0.04 1.64 1.42 2fk3H1 LEU 189 HD13 0.03 -0.01 -0.06 -0.04 0.93 0.84 2fk3H1 LEU 189 HD23 0.03 -0.00 -0.03 -0.04 0.89 0.84