============================================================================= 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 -4.702 7.412 26.672 -99.200 -91.000 HIS 7 0.900 -0.296 3.239 27.289 -99.200 -91.000 HIS 17 0.900 -8.272 -0.102 12.386 -99.200 -91.000 HIS 19 0.900 -3.539 -7.898 17.689 -99.200 -91.000 TRP 20 1.040 -2.380 -2.940 16.999 -99.200 -91.000 TRP6 20 1.020 -1.414 -3.483 19.088 -99.200 -91.000 HIS 21 0.900 -12.442 -1.412 16.481 -99.200 -91.000 HIS 36 0.900 -16.582 8.554 24.733 -99.200 -91.000 TYR 38 0.840 -11.308 2.831 17.122 -99.200 -91.000 PHE 49 1.000 -2.390 1.455 12.151 -99.200 -91.000 PHE 54 1.000 -7.602 0.837 24.800 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fk3G1 GLU 131 HA -0.00 -0.05 0.20 -0.75 4.29 3.68 2fk3G1 GLU 131 HB2 -0.00 -0.04 0.00 -0.04 2.09 2.01 2fk3G1 GLU 131 HB3 -0.00 0.02 0.03 -0.04 1.99 2.00 2fk3G1 GLU 131 HG2 0.00 0.01 0.06 -0.04 2.34 2.37 2fk3G1 GLU 131 HG3 0.00 -0.02 0.05 -0.04 2.34 2.33 2fk3G1 ALA 132 H -0.00 0.23 0.16 -0.55 8.40 8.24 2fk3G1 ALA 132 HA -0.02 0.11 0.75 -0.75 4.34 4.44 2fk3G1 ALA 132 HB3 -0.01 0.01 -0.00 -0.04 1.41 1.37 2fk3G1 CYS 133 H -0.03 0.07 0.19 -0.55 8.50 8.18 2fk3G1 CYS 133 HA -0.02 0.23 0.91 -0.75 4.58 4.95 2fk3G1 CYS 133 HB2 -0.04 -0.06 0.05 -0.04 2.97 2.87 2fk3G1 CYS 133 HB3 -0.04 0.03 -0.01 -0.04 2.97 2.91 2fk3G1 LYS 134 H 0.01 0.67 0.39 -0.55 8.42 8.94 2fk3G1 LYS 134 HA 0.03 0.13 0.95 -0.75 4.32 4.68 2fk3G1 LYS 134 HB2 -0.00 0.07 -0.09 -0.04 1.87 1.81 2fk3G1 LYS 134 HB3 -0.01 -0.05 0.09 -0.04 1.79 1.78 2fk3G1 LYS 134 HG2 -0.03 -0.02 -0.05 -0.04 1.46 1.32 2fk3G1 LYS 134 HG3 -0.04 0.10 -0.22 -0.04 1.46 1.26 2fk3G1 LYS 134 HD2 0.03 -0.07 0.15 -0.04 1.69 1.75 2fk3G1 LYS 134 HD3 0.01 0.02 0.02 -0.04 1.68 1.69 2fk3G1 LYS 134 HE2 0.01 -0.03 0.03 -0.04 2.99 2.96 2fk3G1 LYS 134 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 2fk3G1 PHE 135 H 0.14 0.15 0.16 -0.55 8.34 8.24 2fk3G1 PHE 135 HA -0.10 0.20 1.06 -0.75 4.62 5.02 2fk3G1 PHE 135 HB2 -0.04 -0.03 0.08 -0.04 3.15 3.13 2fk3G1 PHE 135 HB3 -0.04 -0.03 0.16 -0.04 3.06 3.12 2fk3G1 PHE 135 HD2 -0.01 -0.04 -0.12 -0.04 7.28 7.07 2fk3G1 PHE 135 HE2 -0.01 -0.06 -0.13 -0.04 7.38 7.14 2fk3G1 PHE 135 HZ -0.05 -0.07 -0.06 -0.04 7.32 7.11 2fk3G1 LEU 136 H -1.06 0.82 0.48 -0.55 8.37 8.07 2fk3G1 LEU 136 HA -0.57 0.17 0.88 -0.75 4.35 4.08 2fk3G1 LEU 136 HB2 -1.45 -0.03 -0.04 -0.04 1.64 0.09 2fk3G1 LEU 136 HB3 -0.62 -0.02 0.06 -0.04 1.64 1.02 2fk3G1 LEU 136 HG -0.28 -0.04 -0.62 -0.04 1.64 0.66 2fk3G1 LEU 136 HD13 -0.03 -0.00 -0.12 -0.04 0.93 0.73 2fk3G1 LEU 136 HD23 -0.17 0.03 -0.01 -0.04 0.89 0.70 2fk3G1 HIS 137 H -0.66 0.34 0.25 -0.55 8.41 7.79 2fk3G1 HIS 137 HA -0.26 0.15 0.77 -0.75 4.63 4.53 2fk3G1 HIS 137 HB2 -0.10 0.02 0.11 -0.04 3.26 3.26 2fk3G1 HIS 137 HB3 -0.41 0.06 -0.14 -0.04 3.20 2.67 2fk3G1 HIS 137 HD2 -0.01 0.03 -0.16 -0.04 6.97 6.79 2fk3G1 HIS 137 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.67 2fk3G1 GLN 138 H 0.11 0.66 0.33 -0.55 8.47 9.02 2fk3G1 GLN 138 HA 0.10 0.11 0.74 -0.75 4.36 4.56 2fk3G1 GLN 138 HB2 0.16 0.09 -0.12 -0.04 2.15 2.24 2fk3G1 GLN 138 HB3 0.30 -0.05 0.05 -0.04 2.02 2.28 2fk3G1 GLN 138 HG2 0.48 -0.03 -0.25 -0.04 2.40 2.56 2fk3G1 GLN 138 HG3 0.19 0.05 0.04 -0.04 2.39 2.63 2fk3G1 GLN 138 HE21 0.10 -0.00 -0.06 -0.04 6.97 6.97 2fk3G1 GLN 138 HE22 0.27 -0.01 -0.10 -0.04 7.69 7.81 2fk3G1 GLU 139 H 0.12 0.25 0.22 -0.55 8.60 8.65 2fk3G1 GLU 139 HA -0.20 0.19 1.13 -0.75 4.29 4.66 2fk3G1 GLU 139 HB2 -0.03 0.10 0.04 -0.04 2.09 2.16 2fk3G1 GLU 139 HB3 -0.07 -0.06 -0.09 -0.04 1.99 1.72 2fk3G1 GLU 139 HG2 0.07 -0.00 -0.07 -0.04 2.34 2.30 2fk3G1 GLU 139 HG3 0.02 0.01 -0.07 -0.04 2.34 2.26 2fk3G1 ARG 140 H 0.15 1.03 0.32 -0.55 8.46 9.41 2fk3G1 ARG 140 HA 0.14 0.07 0.70 -0.75 4.34 4.49 2fk3G1 ARG 140 HB2 0.33 0.05 0.20 -0.04 1.90 2.45 2fk3G1 ARG 140 HB3 0.17 -0.07 0.10 -0.04 1.80 1.95 2fk3G1 ARG 140 HG2 0.21 0.17 -0.03 -0.04 1.67 1.98 2fk3G1 ARG 140 HG3 0.50 -0.05 -0.43 -0.04 1.67 1.64 2fk3G1 ARG 140 HD2 0.16 0.02 -0.06 -0.04 3.22 3.29 2fk3G1 ARG 140 HD3 0.18 -0.02 -0.07 -0.04 3.22 3.27 2fk3G1 MET 141 H 0.08 0.17 0.11 -0.55 8.47 8.28 2fk3G1 MET 141 HA 0.06 0.11 0.19 -0.75 4.52 4.13 2fk3G1 MET 141 HB2 0.05 -0.01 0.08 -0.04 2.15 2.23 2fk3G1 MET 141 HB3 0.04 0.05 0.08 -0.04 2.03 2.16 2fk3G1 MET 141 HG2 0.04 -0.04 0.04 -0.04 2.63 2.63 2fk3G1 MET 141 HG3 0.03 0.03 0.02 -0.04 2.56 2.60 2fk3G1 MET 141 HE3 0.01 0.00 -0.11 -0.04 2.10 1.96 2fk3G1 ASP 142 H 0.08 -0.01 -0.40 -0.55 8.40 7.52 2fk3G1 ASP 142 HA 0.05 0.23 0.80 -0.75 4.63 4.96 2fk3G1 ASP 142 HB2 0.03 0.02 0.12 -0.04 2.71 2.85 2fk3G1 ASP 142 HB3 0.04 -0.03 -0.03 -0.04 2.70 2.64 2fk3G1 VAL 143 H 0.12 0.43 -0.07 -0.55 8.24 8.17 2fk3G1 VAL 143 HA 0.06 0.19 0.98 -0.75 4.13 4.60 2fk3G1 VAL 143 HB 0.03 0.02 0.02 -0.04 2.12 2.16 2fk3G1 VAL 143 HG13 0.12 0.01 -0.04 -0.04 0.97 1.01 2fk3G1 VAL 143 HG23 0.07 -0.00 -0.29 -0.04 0.95 0.69 2fk3G1 CYS 144 H 0.06 0.18 0.06 -0.55 8.50 8.25 2fk3G1 CYS 144 HA 0.19 0.25 0.74 -0.75 4.58 5.01 2fk3G1 CYS 144 HB2 0.06 0.05 -0.09 -0.04 2.97 2.94 2fk3G1 CYS 144 HB3 0.04 -0.03 0.12 -0.04 2.97 3.06 2fk3G1 GLU 145 H 0.42 0.75 0.26 -0.55 8.60 9.49 2fk3G1 GLU 145 HA -0.04 0.17 0.89 -0.75 4.29 4.55 2fk3G1 GLU 145 HB2 -0.05 0.12 0.03 -0.04 2.09 2.15 2fk3G1 GLU 145 HB3 -0.44 -0.04 0.03 -0.04 1.99 1.50 2fk3G1 GLU 145 HG2 -0.26 0.01 -0.23 -0.04 2.34 1.83 2fk3G1 GLU 145 HG3 -0.89 0.02 -0.08 -0.04 2.34 1.35 2fk3G1 THR 146 H -0.03 0.09 0.18 -0.55 8.28 7.98 2fk3G1 THR 146 HA 0.21 0.27 0.61 -0.75 4.39 4.72 2fk3G1 THR 146 HB 0.14 -0.03 0.18 -0.04 4.32 4.58 2fk3G1 THR 146 HG23 0.03 0.05 0.08 -0.04 1.22 1.35 2fk3G1 HIS 147 H 0.43 0.44 0.30 -0.55 8.41 9.04 2fk3G1 HIS 147 HA 0.35 0.08 0.46 -0.75 4.63 4.77 2fk3G1 HIS 147 HB2 0.41 0.15 0.18 -0.04 3.26 3.97 2fk3G1 HIS 147 HB3 0.19 -0.03 0.16 -0.04 3.20 3.48 2fk3G1 HIS 147 HD2 -0.08 0.00 0.01 -0.04 6.97 6.86 2fk3G1 HIS 147 HE1 -0.05 0.04 -0.06 -0.04 7.75 7.64 2fk3G1 LEU 148 H 0.24 0.12 -0.10 -0.55 8.37 8.09 2fk3G1 LEU 148 HA 0.19 0.10 0.33 -0.75 4.35 4.22 2fk3G1 LEU 148 HB2 0.12 0.05 0.10 -0.04 1.64 1.87 2fk3G1 LEU 148 HB3 0.09 -0.05 0.08 -0.04 1.64 1.71 2fk3G1 LEU 148 HG 0.02 0.01 -0.23 -0.04 1.64 1.40 2fk3G1 LEU 148 HD13 0.03 0.00 0.02 -0.04 0.93 0.95 2fk3G1 LEU 148 HD23 0.03 0.02 -0.01 -0.04 0.89 0.88 2fk3G1 HIS 149 H 0.11 0.05 -0.27 -0.55 8.41 7.75 2fk3G1 HIS 149 HA -0.15 0.07 0.37 -0.75 4.63 4.17 2fk3G1 HIS 149 HB2 -0.20 -0.03 0.11 -0.04 3.26 3.09 2fk3G1 HIS 149 HB3 -0.37 0.16 0.10 -0.04 3.20 3.05 2fk3G1 HIS 149 HD2 -0.22 0.00 0.01 -0.04 6.97 6.72 2fk3G1 HIS 149 HE1 -0.72 0.04 -0.11 -0.04 7.75 6.91 2fk3G1 TRP 150 H 0.05 0.44 -0.21 -0.55 7.97 7.70 2fk3G1 TRP 150 HA -0.23 0.04 0.38 -0.75 4.62 4.06 2fk3G1 TRP 150 HB2 -0.16 0.08 0.05 -0.04 3.23 3.16 2fk3G1 TRP 150 HB3 -0.14 -0.03 -0.10 -0.04 3.23 2.91 2fk3G1 TRP 150 HD1 0.22 0.04 -0.24 -0.04 7.22 7.19 2fk3G1 TRP 150 HE1 0.20 0.40 -0.08 -0.04 10.20 10.68 2fk3G1 TRP 150 HE3 -0.06 -0.05 -0.07 -0.04 7.59 7.37 2fk3G1 TRP 150 HZ2 0.12 0.13 -0.23 -0.04 7.44 7.43 2fk3G1 TRP 150 HZ3 0.05 -0.01 -0.16 -0.04 7.13 6.96 2fk3G1 TRP 150 HH2 0.10 -0.01 -0.25 -0.04 7.19 7.00 2fk3G1 HIS 151 H 0.00 0.54 -0.20 -0.55 8.41 8.21 2fk3G1 HIS 151 HA -0.43 0.03 0.42 -0.75 4.63 3.90 2fk3G1 HIS 151 HB2 -0.31 0.05 0.06 -0.04 3.26 3.02 2fk3G1 HIS 151 HB3 -0.15 0.08 0.09 -0.04 3.20 3.18 2fk3G1 HIS 151 HD2 -0.65 -0.07 0.06 -0.04 6.97 6.27 2fk3G1 HIS 151 HE1 -0.02 0.02 -0.04 -0.04 7.75 7.66 2fk3G1 THR 152 H -0.13 0.54 -0.17 -0.55 8.28 7.97 2fk3G1 THR 152 HA -0.25 0.02 0.38 -0.75 4.39 3.79 2fk3G1 THR 152 HB -0.21 0.14 0.15 -0.04 4.32 4.35 2fk3G1 THR 152 HG23 -0.14 -0.01 -0.10 -0.04 1.22 0.93 2fk3G1 VAL 153 H -0.28 0.49 -0.15 -0.55 8.24 7.75 2fk3G1 VAL 153 HA -0.19 0.02 0.36 -0.75 4.13 3.57 2fk3G1 VAL 153 HB -0.05 0.11 0.11 -0.04 2.12 2.25 2fk3G1 VAL 153 HG13 0.03 -0.01 -0.19 -0.04 0.97 0.76 2fk3G1 VAL 153 HG23 -0.50 0.07 -0.00 -0.04 0.95 0.48 2fk3G1 ALA 154 H -0.30 0.50 -0.28 -0.55 8.40 7.77 2fk3G1 ALA 154 HA -1.37 0.00 0.30 -0.75 4.34 2.53 2fk3G1 ALA 154 HB3 -0.66 0.03 0.02 -0.04 1.41 0.76 2fk3G1 LYS 155 H -0.27 0.60 -0.17 -0.55 8.42 8.03 2fk3G1 LYS 155 HA -0.13 -0.02 0.34 -0.75 4.32 3.76 2fk3G1 LYS 155 HB2 -0.34 0.07 0.11 -0.04 1.87 1.67 2fk3G1 LYS 155 HB3 -0.23 0.05 0.16 -0.04 1.79 1.73 2fk3G1 LYS 155 HG2 -0.13 -0.00 -0.14 -0.04 1.46 1.14 2fk3G1 LYS 155 HG3 -0.13 -0.04 0.05 -0.04 1.46 1.30 2fk3G1 LYS 155 HD2 -0.22 -0.01 -0.03 -0.04 1.69 1.38 2fk3G1 LYS 155 HD3 -0.15 -0.01 -0.02 -0.04 1.68 1.46 2fk3G1 LYS 155 HE2 -0.29 0.00 -0.02 -0.04 2.99 2.65 2fk3G1 LYS 155 HE3 -0.75 0.05 -0.07 -0.04 2.99 2.17 2fk3G1 GLU 156 H -0.16 0.73 -0.11 -0.55 8.60 8.51 2fk3G1 GLU 156 HA -0.07 0.01 0.43 -0.75 4.29 3.91 2fk3G1 GLU 156 HB2 -0.10 0.08 0.07 -0.04 2.09 2.10 2fk3G1 GLU 156 HB3 -0.06 -0.05 0.01 -0.04 1.99 1.85 2fk3G1 GLU 156 HG2 -0.09 -0.05 0.00 -0.04 2.34 2.16 2fk3G1 GLU 156 HG3 -0.13 0.21 0.08 -0.04 2.34 2.46 2fk3G1 THR 157 H -0.11 0.53 -0.24 -0.55 8.28 7.91 2fk3G1 THR 157 HA 0.01 0.01 0.41 -0.75 4.39 4.07 2fk3G1 THR 157 HB 0.06 0.10 0.10 -0.04 4.32 4.54 2fk3G1 THR 157 HG23 0.19 -0.02 -0.14 -0.04 1.22 1.21 2fk3G1 CYS 158 H 0.00 0.47 -0.19 -0.55 8.50 8.23 2fk3G1 CYS 158 HA 0.07 0.02 0.30 -0.75 4.58 4.22 2fk3G1 CYS 158 HB2 0.02 0.10 -0.05 -0.04 2.97 3.00 2fk3G1 CYS 158 HB3 0.06 -0.01 -0.52 -0.04 2.97 2.46 2fk3G1 SER 159 H -0.02 0.46 -0.13 -0.55 8.46 8.23 2fk3G1 SER 159 HA -0.00 0.09 0.50 -0.75 4.49 4.32 2fk3G1 SER 159 HB2 -0.03 0.04 0.17 -0.04 3.95 4.09 2fk3G1 SER 159 HB3 -0.02 -0.05 -0.01 -0.04 3.93 3.82 2fk3G1 GLU 160 H -0.01 0.62 -0.21 -0.55 8.60 8.46 2fk3G1 GLU 160 HA -0.01 -0.01 0.44 -0.75 4.29 3.96 2fk3G1 GLU 160 HB2 0.00 0.18 0.19 -0.04 2.09 2.42 2fk3G1 GLU 160 HB3 -0.00 -0.07 0.02 -0.04 1.99 1.90 2fk3G1 GLU 160 HG2 -0.01 -0.07 0.05 -0.04 2.34 2.27 2fk3G1 GLU 160 HG3 -0.02 -0.01 0.06 -0.04 2.34 2.34 2fk3G1 LYS 161 H 0.01 0.35 -0.38 -0.55 8.42 7.85 2fk3G1 LYS 161 HA 0.01 0.09 0.64 -0.75 4.32 4.31 2fk3G1 LYS 161 HB2 0.02 0.03 0.00 -0.04 1.87 1.89 2fk3G1 LYS 161 HB3 0.01 -0.05 0.10 -0.04 1.79 1.81 2fk3G1 LYS 161 HG2 0.01 -0.04 -0.06 -0.04 1.46 1.33 2fk3G1 LYS 161 HG3 0.02 0.21 0.01 -0.04 1.46 1.66 2fk3G1 LYS 161 HD2 0.02 -0.02 -0.07 -0.04 1.69 1.59 2fk3G1 LYS 161 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.58 2fk3G1 LYS 161 HE2 0.04 0.03 -0.11 -0.04 2.99 2.91 2fk3G1 LYS 161 HE3 -0.00 -0.05 -0.08 -0.04 2.99 2.82 2fk3G1 SER 162 H 0.01 0.47 -0.60 -0.55 8.46 7.80 2fk3G1 SER 162 HA 0.01 0.05 0.36 -0.75 4.49 4.15 2fk3G1 SER 162 HB2 0.01 0.18 0.08 -0.04 3.95 4.18 2fk3G1 SER 162 HB3 0.01 -0.12 0.23 -0.04 3.93 4.01 2fk3G1 THR 163 H 0.02 0.67 -0.02 -0.55 8.28 8.41 2fk3G1 THR 163 HA 0.02 0.07 0.79 -0.75 4.39 4.52 2fk3G1 THR 163 HB 0.04 0.11 -0.08 -0.04 4.32 4.34 2fk3G1 THR 163 HG23 0.02 0.02 -0.35 -0.04 1.22 0.86 2fk3G1 ASN 164 H 0.05 0.76 0.20 -0.55 8.53 9.00 2fk3G1 ASN 164 HA 0.05 0.15 0.90 -0.75 4.76 5.11 2fk3G1 ASN 164 HB2 0.10 0.04 -0.04 -0.04 2.88 2.93 2fk3G1 ASN 164 HB3 0.08 0.04 -0.05 -0.04 2.79 2.82 2fk3G1 ASN 164 HD21 0.03 -0.01 -0.11 -0.04 7.03 6.89 2fk3G1 ASN 164 HD22 0.03 0.02 -0.05 -0.04 7.74 7.70 2fk3G1 LEU 165 H 0.07 0.16 0.11 -0.55 8.37 8.16 2fk3G1 LEU 165 HA 0.16 0.11 0.74 -0.75 4.35 4.60 2fk3G1 LEU 165 HB2 0.03 0.02 0.05 -0.04 1.64 1.70 2fk3G1 LEU 165 HB3 0.09 -0.01 0.14 -0.04 1.64 1.82 2fk3G1 LEU 165 HG 0.24 -0.00 -0.33 -0.04 1.64 1.51 2fk3G1 LEU 165 HD13 0.12 0.04 -0.13 -0.04 0.93 0.91 2fk3G1 LEU 165 HD23 -0.03 -0.02 -0.13 -0.04 0.89 0.66 2fk3G1 HIS 166 H 0.26 0.69 0.42 -0.55 8.41 9.23 2fk3G1 HIS 166 HA 0.08 0.11 0.52 -0.75 4.63 4.60 2fk3G1 HIS 166 HB2 0.07 -0.03 -0.04 -0.04 3.26 3.23 2fk3G1 HIS 166 HB3 0.09 -0.04 0.06 -0.04 3.20 3.26 2fk3G1 HIS 166 HD2 0.04 0.03 -0.05 -0.04 6.97 6.95 2fk3G1 HIS 166 HE1 0.03 -0.02 -0.05 -0.04 7.75 7.66 2fk3G1 ASP 167 H 0.25 0.27 0.33 -0.55 8.40 8.70 2fk3G1 ASP 167 HA 0.01 0.20 0.78 -0.75 4.63 4.87 2fk3G1 ASP 167 HB2 0.17 -0.08 0.04 -0.04 2.71 2.80 2fk3G1 ASP 167 HB3 0.06 0.03 0.00 -0.04 2.70 2.75 2fk3G1 TYR 168 H -0.25 0.31 0.22 -0.55 8.29 8.01 2fk3G1 TYR 168 HA 0.13 0.23 0.74 -0.75 4.56 4.91 2fk3G1 TYR 168 HB2 -0.02 -0.00 0.05 -0.04 3.06 3.04 2fk3G1 TYR 168 HB3 0.05 0.04 -0.09 -0.04 2.98 2.94 2fk3G1 TYR 168 HD2 -0.09 -0.01 -0.30 -0.04 7.15 6.70 2fk3G1 TYR 168 HE2 -0.10 0.01 -0.07 -0.04 6.85 6.65 2fk3G1 GLY 169 H 0.15 0.81 0.41 -0.55 8.43 9.25 2fk3G1 GLY 169 HA2 -0.06 0.06 0.55 -0.51 4.01 4.05 2fk3G1 GLY 169 HA3 -0.02 0.05 0.41 -0.51 4.01 3.94 2fk3G1 MET 170 H -0.20 0.13 0.15 -0.55 8.47 8.00 2fk3G1 MET 170 HA -0.34 0.14 0.83 -0.75 4.52 4.41 2fk3G1 MET 170 HB2 -1.00 -0.04 0.10 -0.04 2.15 1.17 2fk3G1 MET 170 HB3 -1.64 0.05 -0.03 -0.04 2.03 0.37 2fk3G1 MET 170 HG2 -0.91 -0.05 -0.01 -0.04 2.63 1.63 2fk3G1 MET 170 HG3 -0.48 0.11 0.05 -0.04 2.56 2.19 2fk3G1 MET 170 HE3 0.00 -0.02 -0.02 -0.04 2.10 2.02 2fk3G1 LEU 171 H -0.31 0.68 0.15 -0.55 8.37 8.34 2fk3G1 LEU 171 HA -0.01 0.17 0.74 -0.75 4.35 4.49 2fk3G1 LEU 171 HB2 -0.22 -0.12 -0.23 -0.04 1.64 1.03 2fk3G1 LEU 171 HB3 -0.07 0.04 -0.14 -0.04 1.64 1.43 2fk3G1 LEU 171 HG -0.10 -0.00 -0.41 -0.04 1.64 1.09 2fk3G1 LEU 171 HD13 -0.09 -0.01 -0.29 -0.04 0.93 0.50 2fk3G1 LEU 171 HD23 -0.02 0.02 -0.15 -0.04 0.89 0.71 2fk3G1 LEU 172 H 0.05 0.16 0.12 -0.55 8.37 8.15 2fk3G1 LEU 172 HA 0.04 0.09 0.37 -0.75 4.35 4.10 2fk3G1 LEU 172 HB2 0.01 -0.05 -0.30 -0.04 1.64 1.26 2fk3G1 LEU 172 HB3 0.03 0.10 0.05 -0.04 1.64 1.78 2fk3G1 LEU 172 HG -0.00 -0.08 -0.05 -0.04 1.64 1.47 2fk3G1 LEU 172 HD13 -0.02 0.00 -0.14 -0.04 0.93 0.74 2fk3G1 LEU 172 HD23 0.01 0.03 0.01 -0.04 0.89 0.89 2fk3G1 PRO 173 HA -0.25 0.20 0.56 -0.51 4.44 4.44 2fk3G1 PRO 173 HB2 -0.04 0.01 0.07 -0.04 2.28 2.28 2fk3G1 PRO 173 HB3 -0.19 0.03 0.14 -0.04 2.02 1.96 2fk3G1 PRO 173 HG2 0.10 0.04 0.06 -0.04 2.03 2.18 2fk3G1 PRO 173 HG3 0.31 0.04 -0.03 -0.04 2.03 2.31 2fk3G1 PRO 173 HD2 0.05 0.12 0.17 -0.04 3.68 3.98 2fk3G1 PRO 173 HD3 0.12 -0.04 0.13 -0.04 3.65 3.83 2fk3G1 CYS 174 H -0.20 0.54 0.26 -0.55 8.50 8.54 2fk3G1 CYS 174 HA -0.03 0.20 0.81 -0.75 4.58 4.80 2fk3G1 CYS 174 HB2 0.00 -0.04 0.10 -0.04 2.97 2.99 2fk3G1 CYS 174 HB3 0.01 0.10 -0.05 -0.04 2.97 2.99 2fk3G1 GLY 175 H -0.18 0.24 0.18 -0.55 8.43 8.12 2fk3G1 GLY 175 HA2 -0.06 0.09 0.32 -0.51 4.01 3.85 2fk3G1 GLY 175 HA3 -0.06 0.13 0.39 -0.51 4.01 3.96 2fk3G1 ILE 176 H -0.04 0.20 0.10 -0.55 8.25 7.96 2fk3G1 ILE 176 HA -0.04 0.04 0.46 -0.75 4.18 3.89 2fk3G1 ILE 176 HB -0.01 0.01 0.19 -0.04 1.89 2.05 2fk3G1 ILE 176 HG12 -0.01 0.03 0.06 -0.04 1.49 1.53 2fk3G1 ILE 176 HG13 -0.02 -0.05 0.13 -0.04 1.21 1.23 2fk3G1 ILE 176 HG23 0.00 0.01 -0.06 -0.04 0.93 0.85 2fk3G1 ILE 176 HD13 -0.00 0.02 0.04 -0.04 0.88 0.89 2fk3G1 ASP 177 H -0.08 0.20 0.36 -0.55 8.40 8.33 2fk3G1 ASP 177 HA 0.09 0.02 0.37 -0.75 4.63 4.36 2fk3G1 ASP 177 HB2 0.07 -0.02 -0.16 -0.04 2.71 2.55 2fk3G1 ASP 177 HB3 0.10 0.13 0.20 -0.04 2.70 3.09 2fk3G1 LYS 178 H -0.39 0.40 -0.34 -0.55 8.42 7.54 2fk3G1 LYS 178 HA 0.12 0.20 0.88 -0.75 4.32 4.77 2fk3G1 LYS 178 HB2 -0.09 -0.14 -0.30 -0.04 1.87 1.29 2fk3G1 LYS 178 HB3 0.01 0.05 -0.25 -0.04 1.79 1.56 2fk3G1 LYS 178 HG2 0.07 -0.04 -0.31 -0.04 1.46 1.14 2fk3G1 LYS 178 HG3 0.03 0.10 -0.49 -0.04 1.46 1.05 2fk3G1 LYS 178 HD2 -0.01 -0.05 -0.17 -0.04 1.69 1.42 2fk3G1 LYS 178 HD3 0.01 0.05 -0.19 -0.04 1.68 1.50 2fk3G1 LYS 178 HE2 0.01 -0.00 -0.06 -0.04 2.99 2.90 2fk3G1 LYS 178 HE3 0.02 0.01 -0.10 -0.04 2.99 2.88 2fk3G1 PHE 179 H 0.43 0.79 0.28 -0.55 8.34 9.29 2fk3G1 PHE 179 HA 0.09 0.17 0.94 -0.75 4.62 5.07 2fk3G1 PHE 179 HB2 0.06 -0.02 -0.04 -0.04 3.15 3.11 2fk3G1 PHE 179 HB3 -0.13 0.25 0.09 -0.04 3.06 3.22 2fk3G1 PHE 179 HD2 0.15 0.06 -0.41 -0.04 7.28 7.03 2fk3G1 PHE 179 HE2 0.17 0.03 -0.16 -0.04 7.38 7.38 2fk3G1 PHE 179 HZ 0.14 -0.00 -0.04 -0.04 7.32 7.38 2fk3G1 ARG 180 H 0.12 0.58 0.28 -0.55 8.46 8.89 2fk3G1 ARG 180 HA 0.36 0.33 1.08 -0.75 4.34 5.35 2fk3G1 ARG 180 HB2 0.05 0.03 0.09 -0.04 1.90 2.03 2fk3G1 ARG 180 HB3 0.08 -0.14 0.06 -0.04 1.80 1.75 2fk3G1 ARG 180 HG2 0.14 0.33 -0.04 -0.04 1.67 2.06 2fk3G1 ARG 180 HG3 0.10 -0.07 -0.11 -0.04 1.67 1.55 2fk3G1 ARG 180 HD2 0.06 -0.16 0.06 -0.04 3.22 3.14 2fk3G1 ARG 180 HD3 0.06 0.05 -0.07 -0.04 3.22 3.22 2fk3G1 GLY 181 H -0.57 0.23 0.05 -0.55 8.43 7.59 2fk3G1 GLY 181 HA2 -2.05 0.15 0.50 -0.51 4.01 2.09 2fk3G1 GLY 181 HA3 -0.56 0.00 0.54 -0.51 4.01 3.48 2fk3G1 VAL 182 H -0.46 0.65 0.36 -0.55 8.24 8.25 2fk3G1 VAL 182 HA -0.26 0.11 0.92 -0.75 4.13 4.14 2fk3G1 VAL 182 HB -0.16 -0.06 -0.19 -0.04 2.12 1.68 2fk3G1 VAL 182 HG13 0.18 0.03 -0.06 -0.04 0.97 1.08 2fk3G1 VAL 182 HG23 -0.01 0.03 -0.15 -0.04 0.95 0.77 2fk3G1 GLU 183 H 0.05 0.85 0.40 -0.55 8.60 9.36 2fk3G1 GLU 183 HA -0.01 0.18 1.06 -0.75 4.29 4.77 2fk3G1 GLU 183 HB2 0.30 0.06 0.07 -0.04 2.09 2.48 2fk3G1 GLU 183 HB3 0.12 -0.04 -0.01 -0.04 1.99 2.02 2fk3G1 GLU 183 HG2 0.10 -0.02 -0.08 -0.04 2.34 2.29 2fk3G1 GLU 183 HG3 0.05 0.21 0.10 -0.04 2.34 2.67 2fk3G1 PHE 184 H -0.66 0.81 0.41 -0.55 8.34 8.35 2fk3G1 PHE 184 HA 0.09 0.10 0.81 -0.75 4.62 4.86 2fk3G1 PHE 184 HB2 0.07 0.11 0.16 -0.04 3.15 3.46 2fk3G1 PHE 184 HB3 0.08 -0.06 -0.06 -0.04 3.06 2.98 2fk3G1 PHE 184 HD2 -0.04 -0.06 -0.39 -0.04 7.28 6.76 2fk3G1 PHE 184 HE2 -0.05 0.00 -0.19 -0.04 7.38 7.09 2fk3G1 PHE 184 HZ -0.07 0.03 -0.18 -0.04 7.32 7.07 2fk3G1 VAL 185 H 0.28 0.59 0.38 -0.55 8.24 8.94 2fk3G1 VAL 185 HA 0.02 0.34 1.14 -0.75 4.13 4.88 2fk3G1 VAL 185 HB 0.21 -0.13 0.14 -0.04 2.12 2.30 2fk3G1 VAL 185 HG13 0.07 0.01 -0.26 -0.04 0.97 0.74 2fk3G1 VAL 185 HG23 0.26 -0.01 -0.18 -0.04 0.95 0.98 2fk3G1 CYS 186 H 0.05 0.59 0.35 -0.55 8.50 8.93 2fk3G1 CYS 186 HA 0.15 0.29 1.10 -0.75 4.58 5.37 2fk3G1 CYS 186 HB2 0.05 -0.02 0.12 -0.04 2.97 3.08 2fk3G1 CYS 186 HB3 0.08 0.06 -0.02 -0.04 2.97 3.05 2fk3G1 CYS 187 H 0.08 0.58 0.30 -0.55 8.50 8.92 2fk3G1 CYS 187 HA -0.02 0.18 1.00 -0.75 4.58 4.99 2fk3G1 CYS 187 HB2 -0.00 -0.01 0.01 -0.04 2.97 2.93 2fk3G1 CYS 187 HB3 -0.08 0.13 0.04 -0.04 2.97 3.01 2fk3G1 PRO 188 HA 0.01 0.10 0.46 -0.51 4.44 4.50 2fk3G1 PRO 188 HB2 -0.00 0.00 -0.03 -0.04 2.28 2.20 2fk3G1 PRO 188 HB3 0.00 0.05 0.04 -0.04 2.02 2.07 2fk3G1 PRO 188 HG2 -0.01 0.06 -0.23 -0.04 2.03 1.82 2fk3G1 PRO 188 HG3 -0.00 0.11 -0.05 -0.04 2.03 2.05 2fk3G1 PRO 188 HD2 -0.03 0.07 0.04 -0.04 3.68 3.72 2fk3G1 PRO 188 HD3 -0.02 0.20 -0.13 -0.04 3.65 3.65 2fk3G1 LEU 189 H 0.02 0.24 0.13 -0.55 8.37 8.20 2fk3G1 LEU 189 HA 0.03 0.07 0.19 -0.75 4.35 3.89 2fk3G1 LEU 189 HB2 0.01 0.01 0.08 -0.04 1.64 1.70 2fk3G1 LEU 189 HB3 0.02 -0.01 0.05 -0.04 1.64 1.65 2fk3G1 LEU 189 HG 0.02 0.20 0.10 -0.04 1.64 1.91 2fk3G1 LEU 189 HD13 0.01 -0.01 -0.00 -0.04 0.93 0.89 2fk3G1 LEU 189 HD23 0.02 -0.02 -0.19 -0.04 0.89 0.66