============================================================================= 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 18.303 7.627 9.615 -99.200 -91.000 HIS 7 0.900 20.889 10.814 3.656 -99.200 -91.000 HIS 17 0.900 12.559 23.543 9.954 -99.200 -91.000 HIS 19 0.900 11.766 21.001 -0.521 -99.200 -91.000 TRP 20 1.040 15.432 20.223 2.714 -99.200 -91.000 TRP6 20 1.020 15.644 18.504 1.093 -99.200 -91.000 HIS 21 0.900 7.952 19.293 9.509 -99.200 -91.000 HIS 36 0.900 8.655 10.704 17.515 -99.200 -91.000 TYR 38 0.840 11.662 17.892 11.001 -99.200 -91.000 PHE 49 1.000 18.807 23.659 6.993 -99.200 -91.000 PHE 54 1.000 12.288 11.202 5.952 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fk1A1 GLU 131 HA 0.01 -0.11 0.24 -0.75 4.29 3.67 2fk1A1 GLU 131 HB2 0.01 -0.05 0.08 -0.04 2.09 2.09 2fk1A1 GLU 131 HB3 0.01 -0.05 0.04 -0.04 1.99 1.94 2fk1A1 GLU 131 HG2 0.01 0.33 0.02 -0.04 2.34 2.67 2fk1A1 GLU 131 HG3 0.01 -0.07 0.06 -0.04 2.34 2.30 2fk1A1 ALA 132 H 0.01 0.06 0.11 -0.55 8.40 8.03 2fk1A1 ALA 132 HA 0.00 0.15 0.86 -0.75 4.34 4.60 2fk1A1 ALA 132 HB3 0.01 -0.02 0.12 -0.04 1.41 1.48 2fk1A1 CYS 133 H 0.02 0.05 0.16 -0.55 8.50 8.18 2fk1A1 CYS 133 HA 0.03 0.25 0.79 -0.75 4.58 4.90 2fk1A1 CYS 133 HB2 0.05 -0.08 0.00 -0.04 2.97 2.90 2fk1A1 CYS 133 HB3 0.06 0.01 -0.12 -0.04 2.97 2.88 2fk1A1 LYS 134 H 0.04 0.62 0.35 -0.55 8.42 8.88 2fk1A1 LYS 134 HA 0.05 0.14 0.94 -0.75 4.32 4.69 2fk1A1 LYS 134 HB2 0.02 0.06 -0.04 -0.04 1.87 1.87 2fk1A1 LYS 134 HB3 0.01 -0.03 0.12 -0.04 1.79 1.85 2fk1A1 LYS 134 HG2 -0.01 -0.02 -0.06 -0.04 1.46 1.33 2fk1A1 LYS 134 HG3 -0.03 0.06 -0.31 -0.04 1.46 1.13 2fk1A1 LYS 134 HD2 0.04 -0.07 0.14 -0.04 1.69 1.76 2fk1A1 LYS 134 HD3 0.02 -0.00 0.02 -0.04 1.68 1.67 2fk1A1 LYS 134 HE2 0.01 -0.03 0.01 -0.04 2.99 2.93 2fk1A1 LYS 134 HE3 0.01 0.12 0.05 -0.04 2.99 3.13 2fk1A1 PHE 135 H 0.15 0.16 0.18 -0.55 8.34 8.28 2fk1A1 PHE 135 HA -0.10 0.25 0.99 -0.75 4.62 5.01 2fk1A1 PHE 135 HB2 -0.04 -0.02 0.07 -0.04 3.15 3.12 2fk1A1 PHE 135 HB3 -0.05 -0.02 0.16 -0.04 3.06 3.11 2fk1A1 PHE 135 HD2 -0.04 -0.02 -0.16 -0.04 7.28 7.02 2fk1A1 PHE 135 HE2 -0.01 -0.03 -0.12 -0.04 7.38 7.18 2fk1A1 PHE 135 HZ 0.01 -0.04 -0.06 -0.04 7.32 7.20 2fk1A1 LEU 136 H -1.00 0.71 0.44 -0.55 8.37 7.97 2fk1A1 LEU 136 HA -0.35 0.17 0.88 -0.75 4.35 4.30 2fk1A1 LEU 136 HB2 -1.59 -0.03 -0.04 -0.04 1.64 -0.06 2fk1A1 LEU 136 HB3 -0.58 -0.00 -0.02 -0.04 1.64 0.99 2fk1A1 LEU 136 HG -0.26 -0.03 -0.61 -0.04 1.64 0.70 2fk1A1 LEU 136 HD13 -0.07 -0.00 -0.15 -0.04 0.93 0.66 2fk1A1 LEU 136 HD23 -0.10 0.04 0.00 -0.04 0.89 0.79 2fk1A1 HIS 137 H -0.16 0.31 0.19 -0.55 8.41 8.21 2fk1A1 HIS 137 HA -0.24 0.22 1.03 -0.75 4.63 4.89 2fk1A1 HIS 137 HB2 -0.11 0.01 -0.09 -0.04 3.26 3.03 2fk1A1 HIS 137 HB3 -0.06 -0.01 0.09 -0.04 3.20 3.18 2fk1A1 HIS 137 HD2 -0.01 -0.07 -0.56 -0.04 6.97 6.29 2fk1A1 HIS 137 HE1 -0.00 -0.02 -0.10 -0.04 7.75 7.59 2fk1A1 GLN 138 H -0.08 0.69 0.36 -0.55 8.47 8.90 2fk1A1 GLN 138 HA 0.20 0.17 0.83 -0.75 4.36 4.80 2fk1A1 GLN 138 HB2 0.29 -0.04 0.08 -0.04 2.15 2.44 2fk1A1 GLN 138 HB3 0.29 0.02 -0.02 -0.04 2.02 2.28 2fk1A1 GLN 138 HG2 0.18 0.08 0.07 -0.04 2.40 2.70 2fk1A1 GLN 138 HG3 0.29 -0.05 -0.33 -0.04 2.39 2.26 2fk1A1 GLN 138 HE21 0.18 0.02 -0.08 -0.04 6.97 7.05 2fk1A1 GLN 138 HE22 0.39 -0.01 -0.12 -0.04 7.69 7.91 2fk1A1 GLU 139 H 0.17 0.25 0.20 -0.55 8.60 8.67 2fk1A1 GLU 139 HA -0.13 0.14 0.79 -0.75 4.29 4.34 2fk1A1 GLU 139 HB2 -0.01 0.22 0.19 -0.04 2.09 2.44 2fk1A1 GLU 139 HB3 -0.09 -0.07 -0.04 -0.04 1.99 1.75 2fk1A1 GLU 139 HG2 0.21 -0.06 -0.06 -0.04 2.34 2.39 2fk1A1 GLU 139 HG3 0.11 -0.01 -0.24 -0.04 2.34 2.16 2fk1A1 ARG 140 H 0.21 0.78 0.41 -0.55 8.46 9.32 2fk1A1 ARG 140 HA 0.18 0.14 0.94 -0.75 4.34 4.85 2fk1A1 ARG 140 HB2 0.35 0.19 0.16 -0.04 1.90 2.56 2fk1A1 ARG 140 HB3 0.17 -0.22 0.13 -0.04 1.80 1.84 2fk1A1 ARG 140 HG2 0.65 -0.03 -0.31 -0.04 1.67 1.94 2fk1A1 ARG 140 HG3 0.28 0.01 -0.08 -0.04 1.67 1.83 2fk1A1 ARG 140 HD2 0.17 0.05 0.04 -0.04 3.22 3.44 2fk1A1 ARG 140 HD3 0.16 0.02 -0.07 -0.04 3.22 3.28 2fk1A1 MET 141 H 0.10 0.15 0.17 -0.55 8.47 8.34 2fk1A1 MET 141 HA 0.08 0.28 0.97 -0.75 4.52 5.09 2fk1A1 MET 141 HB2 0.05 -0.00 0.07 -0.04 2.15 2.23 2fk1A1 MET 141 HB3 0.05 0.03 0.15 -0.04 2.03 2.21 2fk1A1 MET 141 HG2 0.06 0.07 -0.09 -0.04 2.63 2.63 2fk1A1 MET 141 HG3 0.07 -0.05 -0.18 -0.04 2.56 2.36 2fk1A1 MET 141 HE3 0.04 0.00 -0.01 -0.04 2.10 2.09 2fk1A1 ASP 142 H 0.08 -0.02 0.01 -0.55 8.40 7.92 2fk1A1 ASP 142 HA 0.04 0.25 0.84 -0.75 4.63 5.01 2fk1A1 ASP 142 HB2 0.02 0.04 0.08 -0.04 2.71 2.81 2fk1A1 ASP 142 HB3 0.04 -0.00 -0.00 -0.04 2.70 2.69 2fk1A1 VAL 143 H 0.09 0.11 -0.04 -0.55 8.24 7.85 2fk1A1 VAL 143 HA 0.03 0.15 0.57 -0.75 4.13 4.12 2fk1A1 VAL 143 HB -0.02 0.02 -0.21 -0.04 2.12 1.87 2fk1A1 VAL 143 HG13 -0.07 -0.03 -0.21 -0.04 0.97 0.62 2fk1A1 VAL 143 HG23 -0.05 0.06 0.05 -0.04 0.95 0.97 2fk1A1 CYS 144 H 0.03 0.17 0.11 -0.55 8.50 8.27 2fk1A1 CYS 144 HA 0.20 0.31 0.79 -0.75 4.58 5.13 2fk1A1 CYS 144 HB2 0.03 -0.04 0.06 -0.04 2.97 2.98 2fk1A1 CYS 144 HB3 0.06 -0.05 -0.10 -0.04 2.97 2.85 2fk1A1 GLU 145 H 0.43 0.77 0.36 -0.55 8.60 9.61 2fk1A1 GLU 145 HA -0.02 0.18 0.97 -0.75 4.29 4.66 2fk1A1 GLU 145 HB2 -0.41 0.07 -0.09 -0.04 2.09 1.62 2fk1A1 GLU 145 HB3 -0.47 -0.02 -0.03 -0.04 1.99 1.43 2fk1A1 GLU 145 HG2 -0.39 0.05 -0.28 -0.04 2.34 1.68 2fk1A1 GLU 145 HG3 -1.39 0.01 -0.09 -0.04 2.34 0.82 2fk1A1 THR 146 H 0.06 0.10 0.18 -0.55 8.28 8.07 2fk1A1 THR 146 HA 0.33 0.28 0.53 -0.75 4.39 4.78 2fk1A1 THR 146 HB 0.20 -0.01 0.22 -0.04 4.32 4.69 2fk1A1 THR 146 HG23 0.07 0.05 0.06 -0.04 1.22 1.37 2fk1A1 HIS 147 H 0.56 0.29 0.22 -0.55 8.41 8.93 2fk1A1 HIS 147 HA 0.26 0.09 0.50 -0.75 4.63 4.73 2fk1A1 HIS 147 HB2 0.27 0.10 0.16 -0.04 3.26 3.76 2fk1A1 HIS 147 HB3 0.21 -0.03 0.18 -0.04 3.20 3.52 2fk1A1 HIS 147 HD2 0.24 -0.15 -0.28 -0.04 6.97 6.74 2fk1A1 HIS 147 HE1 0.07 0.05 -0.01 -0.04 7.75 7.82 2fk1A1 LEU 148 H 0.17 0.11 -0.15 -0.55 8.37 7.96 2fk1A1 LEU 148 HA 0.08 0.10 0.29 -0.75 4.35 4.06 2fk1A1 LEU 148 HB2 -0.02 0.05 0.08 -0.04 1.64 1.71 2fk1A1 LEU 148 HB3 0.04 -0.06 0.08 -0.04 1.64 1.66 2fk1A1 LEU 148 HG -0.03 0.01 -0.29 -0.04 1.64 1.30 2fk1A1 LEU 148 HD13 -0.08 0.01 0.02 -0.04 0.93 0.83 2fk1A1 LEU 148 HD23 -0.03 0.02 -0.02 -0.04 0.89 0.82 2fk1A1 HIS 149 H 0.12 0.07 -0.27 -0.55 8.41 7.78 2fk1A1 HIS 149 HA -0.16 0.07 0.42 -0.75 4.63 4.21 2fk1A1 HIS 149 HB2 -0.21 -0.02 0.07 -0.04 3.26 3.06 2fk1A1 HIS 149 HB3 -0.33 0.10 0.06 -0.04 3.20 2.99 2fk1A1 HIS 149 HD2 -2.68 0.04 -0.29 -0.04 6.97 4.00 2fk1A1 HIS 149 HE1 -0.32 0.03 -0.08 -0.04 7.75 7.34 2fk1A1 TRP 150 H 0.17 0.42 -0.22 -0.55 7.97 7.80 2fk1A1 TRP 150 HA -0.19 0.04 0.34 -0.75 4.62 4.05 2fk1A1 TRP 150 HB2 0.02 0.06 0.06 -0.04 3.23 3.33 2fk1A1 TRP 150 HB3 -0.05 -0.02 -0.11 -0.04 3.23 3.01 2fk1A1 TRP 150 HD1 0.26 0.04 -0.29 -0.04 7.22 7.19 2fk1A1 TRP 150 HE1 0.22 0.29 -0.06 -0.04 10.20 10.60 2fk1A1 TRP 150 HE3 -0.03 -0.04 -0.12 -0.04 7.59 7.36 2fk1A1 TRP 150 HZ2 0.10 0.11 -0.12 -0.04 7.44 7.48 2fk1A1 TRP 150 HZ3 0.08 0.00 -0.22 -0.04 7.13 6.96 2fk1A1 TRP 150 HH2 0.11 -0.02 -0.23 -0.04 7.19 7.01 2fk1A1 HIS 151 H 0.26 0.68 -0.06 -0.55 8.41 8.74 2fk1A1 HIS 151 HA -0.52 0.02 0.43 -0.75 4.63 3.80 2fk1A1 HIS 151 HB2 0.13 0.03 0.03 -0.04 3.26 3.42 2fk1A1 HIS 151 HB3 -0.07 0.08 0.03 -0.04 3.20 3.20 2fk1A1 HIS 151 HD2 0.11 -0.03 -0.06 -0.04 6.97 6.95 2fk1A1 HIS 151 HE1 -0.14 0.04 -0.06 -0.04 7.75 7.54 2fk1A1 THR 152 H -0.10 0.52 -0.27 -0.55 8.28 7.87 2fk1A1 THR 152 HA -0.20 0.02 0.44 -0.75 4.39 3.89 2fk1A1 THR 152 HB -0.26 0.14 0.18 -0.04 4.32 4.35 2fk1A1 THR 152 HG23 -0.15 -0.02 -0.11 -0.04 1.22 0.90 2fk1A1 VAL 153 H -0.33 0.58 -0.09 -0.55 8.24 7.85 2fk1A1 VAL 153 HA -0.19 0.02 0.39 -0.75 4.13 3.59 2fk1A1 VAL 153 HB -0.10 0.09 0.12 -0.04 2.12 2.19 2fk1A1 VAL 153 HG13 0.05 -0.01 -0.20 -0.04 0.97 0.77 2fk1A1 VAL 153 HG23 -0.61 0.04 -0.03 -0.04 0.95 0.31 2fk1A1 ALA 154 H -0.29 0.60 -0.23 -0.55 8.40 7.93 2fk1A1 ALA 154 HA -1.32 0.01 0.30 -0.75 4.34 2.57 2fk1A1 ALA 154 HB3 -0.74 0.01 -0.01 -0.04 1.41 0.64 2fk1A1 LYS 155 H -0.21 0.67 -0.12 -0.55 8.42 8.20 2fk1A1 LYS 155 HA -0.08 -0.05 0.39 -0.75 4.32 3.82 2fk1A1 LYS 155 HB2 -0.14 0.12 0.18 -0.04 1.87 1.98 2fk1A1 LYS 155 HB3 -0.09 -0.04 -0.02 -0.04 1.79 1.60 2fk1A1 LYS 155 HG2 -0.01 -0.06 0.03 -0.04 1.46 1.38 2fk1A1 LYS 155 HG3 0.02 0.18 0.05 -0.04 1.46 1.67 2fk1A1 LYS 155 HD2 -0.14 -0.01 -0.02 -0.04 1.69 1.48 2fk1A1 LYS 155 HD3 -0.25 -0.02 -0.04 -0.04 1.68 1.33 2fk1A1 LYS 155 HE2 -0.60 -0.02 -0.29 -0.04 2.99 2.04 2fk1A1 LYS 155 HE3 -0.24 0.01 -0.03 -0.04 2.99 2.69 2fk1A1 GLU 156 H -0.14 0.57 -0.23 -0.55 8.60 8.25 2fk1A1 GLU 156 HA -0.05 0.02 0.32 -0.75 4.29 3.83 2fk1A1 GLU 156 HB2 -0.09 0.07 0.10 -0.04 2.09 2.14 2fk1A1 GLU 156 HB3 -0.05 -0.05 0.03 -0.04 1.99 1.88 2fk1A1 GLU 156 HG2 -0.07 -0.05 -0.01 -0.04 2.34 2.16 2fk1A1 GLU 156 HG3 -0.11 0.28 0.10 -0.04 2.34 2.57 2fk1A1 THR 157 H -0.10 0.56 -0.22 -0.55 8.28 7.96 2fk1A1 THR 157 HA 0.04 0.02 0.39 -0.75 4.39 4.09 2fk1A1 THR 157 HB 0.06 0.08 0.09 -0.04 4.32 4.51 2fk1A1 THR 157 HG23 0.26 -0.02 -0.13 -0.04 1.22 1.29 2fk1A1 CYS 158 H 0.03 0.53 -0.22 -0.55 8.50 8.30 2fk1A1 CYS 158 HA 0.12 0.02 0.17 -0.75 4.58 4.14 2fk1A1 CYS 158 HB2 0.05 0.10 0.01 -0.04 2.97 3.09 2fk1A1 CYS 158 HB3 0.08 -0.07 -0.47 -0.04 2.97 2.47 2fk1A1 SER 159 H 0.01 0.43 -0.23 -0.55 8.46 8.12 2fk1A1 SER 159 HA 0.02 0.14 0.43 -0.75 4.49 4.32 2fk1A1 SER 159 HB2 -0.01 0.06 0.16 -0.04 3.95 4.11 2fk1A1 SER 159 HB3 -0.00 -0.07 0.04 -0.04 3.93 3.86 2fk1A1 GLU 160 H 0.02 0.54 -0.20 -0.55 8.60 8.41 2fk1A1 GLU 160 HA 0.01 0.00 0.48 -0.75 4.29 4.03 2fk1A1 GLU 160 HB2 0.03 0.14 0.10 -0.04 2.09 2.32 2fk1A1 GLU 160 HB3 0.02 -0.07 0.03 -0.04 1.99 1.93 2fk1A1 GLU 160 HG2 0.00 -0.06 0.05 -0.04 2.34 2.29 2fk1A1 GLU 160 HG3 0.00 0.19 0.07 -0.04 2.34 2.56 2fk1A1 LYS 161 H 0.04 0.37 -0.57 -0.55 8.42 7.70 2fk1A1 LYS 161 HA 0.02 0.10 0.67 -0.75 4.32 4.35 2fk1A1 LYS 161 HB2 0.05 0.08 0.04 -0.04 1.87 2.00 2fk1A1 LYS 161 HB3 0.03 -0.06 0.10 -0.04 1.79 1.83 2fk1A1 LYS 161 HG2 0.03 -0.03 -0.06 -0.04 1.46 1.36 2fk1A1 LYS 161 HG3 0.05 0.07 -0.10 -0.04 1.46 1.44 2fk1A1 LYS 161 HD2 0.07 -0.01 -0.12 -0.04 1.69 1.58 2fk1A1 LYS 161 HD3 0.03 -0.03 -0.05 -0.04 1.68 1.59 2fk1A1 LYS 161 HE2 0.07 -0.01 -0.08 -0.04 2.99 2.92 2fk1A1 LYS 161 HE3 0.03 -0.05 -0.07 -0.04 2.99 2.86 2fk1A1 SER 162 H 0.02 0.38 -0.48 -0.55 8.46 7.83 2fk1A1 SER 162 HA 0.02 0.02 0.32 -0.75 4.49 4.09 2fk1A1 SER 162 HB2 0.02 0.12 0.06 -0.04 3.95 4.10 2fk1A1 SER 162 HB3 0.01 -0.09 0.14 -0.04 3.93 3.95 2fk1A1 THR 163 H 0.03 0.47 -0.08 -0.55 8.28 8.15 2fk1A1 THR 163 HA 0.03 0.06 0.61 -0.75 4.39 4.34 2fk1A1 THR 163 HB 0.05 0.01 -0.20 -0.04 4.32 4.14 2fk1A1 THR 163 HG23 0.03 0.06 -0.40 -0.04 1.22 0.86 2fk1A1 ASN 164 H 0.05 0.74 0.19 -0.55 8.53 8.96 2fk1A1 ASN 164 HA 0.04 0.14 0.91 -0.75 4.76 5.10 2fk1A1 ASN 164 HB2 0.05 0.06 -0.00 -0.04 2.88 2.95 2fk1A1 ASN 164 HB3 0.06 0.06 -0.05 -0.04 2.79 2.82 2fk1A1 ASN 164 HD21 0.02 -0.03 -0.07 -0.04 7.03 6.91 2fk1A1 ASN 164 HD22 0.03 0.09 -0.07 -0.04 7.74 7.74 2fk1A1 LEU 165 H 0.05 0.14 0.12 -0.55 8.37 8.13 2fk1A1 LEU 165 HA 0.14 0.11 0.62 -0.75 4.35 4.47 2fk1A1 LEU 165 HB2 0.01 0.03 -0.03 -0.04 1.64 1.61 2fk1A1 LEU 165 HB3 0.04 -0.01 0.09 -0.04 1.64 1.71 2fk1A1 LEU 165 HG 0.08 0.02 -0.47 -0.04 1.64 1.22 2fk1A1 LEU 165 HD13 0.09 0.03 -0.14 -0.04 0.93 0.88 2fk1A1 LEU 165 HD23 -0.23 -0.03 -0.16 -0.04 0.89 0.44 2fk1A1 HIS 166 H 0.22 0.56 0.45 -0.55 8.41 9.09 2fk1A1 HIS 166 HA 0.07 0.23 1.02 -0.75 4.63 5.20 2fk1A1 HIS 166 HB2 0.06 0.04 -0.01 -0.04 3.26 3.31 2fk1A1 HIS 166 HB3 0.08 -0.02 0.13 -0.04 3.20 3.35 2fk1A1 HIS 166 HD2 0.05 -0.03 -0.09 -0.04 6.97 6.85 2fk1A1 HIS 166 HE1 0.03 -0.02 0.00 -0.04 7.75 7.72 2fk1A1 ASP 167 H 0.15 0.23 0.35 -0.55 8.40 8.58 2fk1A1 ASP 167 HA -0.01 0.17 0.69 -0.75 4.63 4.73 2fk1A1 ASP 167 HB2 -0.31 0.08 -0.18 -0.04 2.71 2.26 2fk1A1 ASP 167 HB3 0.00 -0.05 -0.01 -0.04 2.70 2.60 2fk1A1 TYR 168 H -0.25 0.33 0.25 -0.55 8.29 8.07 2fk1A1 TYR 168 HA 0.01 0.23 0.88 -0.75 4.56 4.93 2fk1A1 TYR 168 HB2 -0.08 0.05 0.05 -0.04 3.06 3.03 2fk1A1 TYR 168 HB3 -0.04 0.01 -0.17 -0.04 2.98 2.73 2fk1A1 TYR 168 HD2 -0.21 -0.04 -0.25 -0.04 7.15 6.61 2fk1A1 TYR 168 HE2 -0.38 0.01 -0.07 -0.04 6.85 6.36 2fk1A1 GLY 169 H -0.01 0.70 0.41 -0.55 8.43 8.98 2fk1A1 GLY 169 HA2 -0.35 0.09 0.80 -0.51 4.01 4.04 2fk1A1 GLY 169 HA3 -0.16 0.05 0.35 -0.51 4.01 3.74 2fk1A1 MET 170 H -0.38 0.10 0.16 -0.55 8.47 7.81 2fk1A1 MET 170 HA -0.41 0.14 0.65 -0.75 4.52 4.14 2fk1A1 MET 170 HB2 -0.70 -0.01 -0.05 -0.04 2.15 1.35 2fk1A1 MET 170 HB3 -1.02 0.06 0.07 -0.04 2.03 1.10 2fk1A1 MET 170 HG2 -0.77 -0.03 0.09 -0.04 2.63 1.87 2fk1A1 MET 170 HG3 -2.34 0.01 -0.00 -0.04 2.56 0.18 2fk1A1 MET 170 HE3 -0.28 -0.03 -0.11 -0.04 2.10 1.64 2fk1A1 LEU 171 H -0.40 0.60 0.23 -0.55 8.37 8.26 2fk1A1 LEU 171 HA -0.09 0.18 0.87 -0.75 4.35 4.56 2fk1A1 LEU 171 HB2 -0.32 -0.09 -0.18 -0.04 1.64 1.02 2fk1A1 LEU 171 HB3 -0.13 0.02 -0.07 -0.04 1.64 1.42 2fk1A1 LEU 171 HG -0.29 -0.04 -0.45 -0.04 1.64 0.81 2fk1A1 LEU 171 HD13 -0.57 0.01 -0.22 -0.04 0.93 0.11 2fk1A1 LEU 171 HD23 -0.08 0.04 -0.13 -0.04 0.89 0.69 2fk1A1 LEU 172 H 0.00 0.17 0.11 -0.55 8.37 8.11 2fk1A1 LEU 172 HA 0.02 0.09 0.36 -0.75 4.35 4.07 2fk1A1 LEU 172 HB2 -0.04 -0.06 -0.34 -0.04 1.64 1.17 2fk1A1 LEU 172 HB3 0.01 0.08 0.09 -0.04 1.64 1.78 2fk1A1 LEU 172 HG -0.02 -0.08 -0.12 -0.04 1.64 1.37 2fk1A1 LEU 172 HD13 0.01 0.02 -0.10 -0.04 0.93 0.81 2fk1A1 LEU 172 HD23 0.02 0.02 0.02 -0.04 0.89 0.91 2fk1A1 PRO 173 HA -0.14 0.18 0.59 -0.51 4.44 4.57 2fk1A1 PRO 173 HB2 -0.08 0.08 -0.08 -0.04 2.28 2.15 2fk1A1 PRO 173 HB3 0.02 0.01 0.05 -0.04 2.02 2.06 2fk1A1 PRO 173 HG2 0.01 0.03 0.06 -0.04 2.03 2.09 2fk1A1 PRO 173 HG3 0.04 0.04 0.04 -0.04 2.03 2.11 2fk1A1 PRO 173 HD2 0.04 0.01 0.21 -0.04 3.68 3.90 2fk1A1 PRO 173 HD3 0.12 0.10 -0.01 -0.04 3.65 3.83 2fk1A1 CYS 174 H -0.25 0.68 0.15 -0.55 8.50 8.53 2fk1A1 CYS 174 HA -0.03 0.14 0.76 -0.75 4.58 4.69 2fk1A1 CYS 174 HB2 0.02 0.16 -0.22 -0.04 2.97 2.88 2fk1A1 CYS 174 HB3 -0.01 -0.15 -0.28 -0.04 2.97 2.49 2fk1A1 GLY 175 H -0.03 0.15 0.10 -0.55 8.43 8.10 2fk1A1 GLY 175 HA2 -0.03 0.07 0.33 -0.51 4.01 3.87 2fk1A1 GLY 175 HA3 -0.04 -0.04 0.39 -0.51 4.01 3.82 2fk1A1 ILE 176 H -0.04 0.06 0.20 -0.55 8.25 7.92 2fk1A1 ILE 176 HA -0.05 0.29 1.01 -0.75 4.18 4.68 2fk1A1 ILE 176 HB -0.02 0.04 0.10 -0.04 1.89 1.96 2fk1A1 ILE 176 HG12 -0.02 -0.10 0.15 -0.04 1.49 1.47 2fk1A1 ILE 176 HG13 -0.02 0.03 -0.09 -0.04 1.21 1.09 2fk1A1 ILE 176 HG23 -0.02 0.00 -0.02 -0.04 0.93 0.85 2fk1A1 ILE 176 HD13 -0.01 0.01 0.01 -0.04 0.88 0.85 2fk1A1 ASP 177 H -0.07 -0.00 0.09 -0.55 8.40 7.86 2fk1A1 ASP 177 HA -0.12 0.27 0.87 -0.75 4.63 4.90 2fk1A1 ASP 177 HB2 0.03 -0.04 0.21 -0.04 2.71 2.87 2fk1A1 ASP 177 HB3 -0.00 0.08 -0.13 -0.04 2.70 2.60 2fk1A1 LYS 178 H -0.26 0.52 0.10 -0.55 8.42 8.22 2fk1A1 LYS 178 HA -0.04 0.16 0.86 -0.75 4.32 4.55 2fk1A1 LYS 178 HB2 -0.04 0.05 -0.12 -0.04 1.87 1.71 2fk1A1 LYS 178 HB3 0.08 -0.06 -0.09 -0.04 1.79 1.67 2fk1A1 LYS 178 HG2 0.07 -0.04 -0.44 -0.04 1.46 1.01 2fk1A1 LYS 178 HG3 -0.01 -0.15 -0.43 -0.04 1.46 0.83 2fk1A1 LYS 178 HD2 0.00 -0.03 -0.15 -0.04 1.69 1.48 2fk1A1 LYS 178 HD3 0.02 0.20 -0.35 -0.04 1.68 1.51 2fk1A1 LYS 178 HE2 -0.00 0.06 -0.03 -0.04 2.99 2.98 2fk1A1 LYS 178 HE3 0.02 -0.07 -0.06 -0.04 2.99 2.83 2fk1A1 PHE 179 H 0.34 0.44 0.39 -0.55 8.34 8.96 2fk1A1 PHE 179 HA 0.04 0.20 0.81 -0.75 4.62 4.92 2fk1A1 PHE 179 HB2 0.03 -0.03 -0.02 -0.04 3.15 3.10 2fk1A1 PHE 179 HB3 -0.19 0.19 0.12 -0.04 3.06 3.14 2fk1A1 PHE 179 HD2 0.12 0.02 -0.22 -0.04 7.28 7.16 2fk1A1 PHE 179 HE2 0.08 -0.05 -0.06 -0.04 7.38 7.30 2fk1A1 PHE 179 HZ 0.04 0.01 -0.06 -0.04 7.32 7.27 2fk1A1 ARG 180 H 0.04 0.56 0.34 -0.55 8.46 8.85 2fk1A1 ARG 180 HA 0.38 0.17 1.11 -0.75 4.34 5.24 2fk1A1 ARG 180 HB2 0.03 0.04 0.16 -0.04 1.90 2.09 2fk1A1 ARG 180 HB3 0.07 0.07 0.30 -0.04 1.80 2.20 2fk1A1 ARG 180 HG2 0.14 0.12 0.02 -0.04 1.67 1.90 2fk1A1 ARG 180 HG3 0.13 -0.14 -0.22 -0.04 1.67 1.39 2fk1A1 ARG 180 HD2 0.06 0.00 0.01 -0.04 3.22 3.25 2fk1A1 ARG 180 HD3 0.06 -0.07 -0.10 -0.04 3.22 3.07 2fk1A1 GLY 181 H -0.74 0.30 0.22 -0.55 8.43 7.67 2fk1A1 GLY 181 HA2 -2.00 0.05 0.37 -0.51 4.01 1.92 2fk1A1 GLY 181 HA3 -0.65 0.08 0.69 -0.51 4.01 3.63 2fk1A1 VAL 182 H -0.51 0.76 0.42 -0.55 8.24 8.36 2fk1A1 VAL 182 HA -0.32 0.16 0.88 -0.75 4.13 4.09 2fk1A1 VAL 182 HB -0.15 -0.04 -0.21 -0.04 2.12 1.68 2fk1A1 VAL 182 HG13 0.14 0.01 -0.06 -0.04 0.97 1.02 2fk1A1 VAL 182 HG23 0.07 0.02 -0.19 -0.04 0.95 0.80 2fk1A1 GLU 183 H -0.10 0.68 0.38 -0.55 8.60 9.00 2fk1A1 GLU 183 HA -0.25 0.30 1.11 -0.75 4.29 4.70 2fk1A1 GLU 183 HB2 -0.37 0.07 0.15 -0.04 2.09 1.90 2fk1A1 GLU 183 HB3 -0.12 -0.05 0.08 -0.04 1.99 1.85 2fk1A1 GLU 183 HG2 -0.03 0.06 0.11 -0.04 2.34 2.43 2fk1A1 GLU 183 HG3 0.07 -0.04 -0.12 -0.04 2.34 2.21 2fk1A1 PHE 184 H -0.75 0.66 0.42 -0.55 8.34 8.12 2fk1A1 PHE 184 HA -0.03 0.16 1.01 -0.75 4.62 5.01 2fk1A1 PHE 184 HB2 0.00 0.05 0.10 -0.04 3.15 3.27 2fk1A1 PHE 184 HB3 0.01 -0.02 -0.22 -0.04 3.06 2.79 2fk1A1 PHE 184 HD2 -0.08 -0.03 -0.41 -0.04 7.28 6.72 2fk1A1 PHE 184 HE2 -0.03 0.01 -0.20 -0.04 7.38 7.12 2fk1A1 PHE 184 HZ -0.01 0.02 -0.16 -0.04 7.32 7.13 2fk1A1 VAL 185 H 0.22 0.52 0.38 -0.55 8.24 8.81 2fk1A1 VAL 185 HA 0.03 0.37 1.04 -0.75 4.13 4.82 2fk1A1 VAL 185 HB 0.18 -0.11 0.17 -0.04 2.12 2.32 2fk1A1 VAL 185 HG13 0.13 0.01 -0.24 -0.04 0.97 0.83 2fk1A1 VAL 185 HG23 0.22 -0.01 -0.19 -0.04 0.95 0.94 2fk1A1 CYS 186 H 0.06 0.68 0.31 -0.55 8.50 9.00 2fk1A1 CYS 186 HA 0.14 0.16 0.72 -0.75 4.58 4.85 2fk1A1 CYS 186 HB2 0.06 -0.01 0.13 -0.04 2.97 3.11 2fk1A1 CYS 186 HB3 0.09 0.06 -0.14 -0.04 2.97 2.94 2fk1A1 CYS 187 H 0.08 0.70 0.29 -0.55 8.50 9.03 2fk1A1 CYS 187 HA 0.03 0.15 0.93 -0.75 4.58 4.93 2fk1A1 CYS 187 HB2 0.01 0.05 0.05 -0.04 2.97 3.04 2fk1A1 CYS 187 HB3 -0.02 0.10 0.03 -0.04 2.97 3.04 2fk1A1 PRO 188 HA 0.02 0.11 0.46 -0.51 4.44 4.52 2fk1A1 PRO 188 HB2 0.00 -0.02 -0.01 -0.04 2.28 2.21 2fk1A1 PRO 188 HB3 0.01 0.03 0.07 -0.04 2.02 2.09 2fk1A1 PRO 188 HG2 0.00 0.23 -0.13 -0.04 2.03 2.10 2fk1A1 PRO 188 HG3 0.01 0.09 -0.07 -0.04 2.03 2.02 2fk1A1 PRO 188 HD2 -0.00 0.05 0.06 -0.04 3.68 3.75 2fk1A1 PRO 188 HD3 0.01 0.15 -0.10 -0.04 3.65 3.68 2fk1A1 LEU 189 H 0.01 0.25 0.12 -0.55 8.37 8.20 2fk1A1 LEU 189 HA 0.01 0.09 0.28 -0.75 4.35 3.98 2fk1A1 LEU 189 HB2 0.01 0.00 0.07 -0.04 1.64 1.68 2fk1A1 LEU 189 HB3 0.01 -0.02 0.03 -0.04 1.64 1.62 2fk1A1 LEU 189 HG 0.01 0.21 -0.01 -0.04 1.64 1.81 2fk1A1 LEU 189 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.85 2fk1A1 LEU 189 HD23 0.02 -0.01 -0.25 -0.04 0.89 0.61