============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 2 0.900 10.409 3.199 34.653 -99.200 -91.000 TYR 8 0.840 10.162 6.805 34.994 -99.200 -91.000 HIS 18 0.900 13.471 16.637 24.879 -99.200 -91.000 PHE 22 1.000 6.992 18.691 18.826 -99.200 -91.000 HIS 24 0.900 -2.655 25.932 22.469 -99.200 -91.000 PHE 26 1.000 1.910 15.757 20.203 -99.200 -91.000 PHE 45 1.000 8.199 13.627 51.502 -99.200 -91.000 PHE 49 1.000 11.988 12.724 54.529 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kblC1 SER -1 HA 0.05 -0.12 0.20 -0.75 4.49 3.87 3kblC1 SER -1 HB2 0.06 -0.00 -0.01 -0.04 3.95 3.96 3kblC1 SER -1 HB3 0.04 -0.02 0.04 -0.04 3.93 3.94 3kblC1 HIS 0 H 0.13 0.03 0.06 -0.55 8.41 8.09 3kblC1 HIS 0 HA -0.13 0.08 0.40 -0.75 4.63 4.22 3kblC1 HIS 0 HB2 -0.13 0.00 0.08 -0.04 3.26 3.18 3kblC1 HIS 0 HB3 -0.26 -0.02 -0.01 -0.04 3.20 2.87 3kblC1 HIS 0 HD2 -0.21 0.02 0.01 -0.04 6.97 6.74 3kblC1 HIS 0 HE1 -0.38 -0.03 0.05 -0.04 7.75 7.35 3kblC1 GLU 144 H -0.57 0.08 0.13 -0.55 8.60 7.70 3kblC1 GLU 144 HA -0.01 0.12 0.45 -0.75 4.29 4.10 3kblC1 GLU 144 HB2 -0.13 -0.07 0.12 -0.04 2.09 1.97 3kblC1 GLU 144 HB3 -0.04 0.05 -0.01 -0.04 1.99 1.95 3kblC1 GLU 144 HG2 -0.10 0.08 0.02 -0.04 2.34 2.30 3kblC1 GLU 144 HG3 -0.26 -0.03 0.10 -0.04 2.34 2.11 3kblC1 ALA 145 H 0.07 0.19 0.17 -0.55 8.40 8.28 3kblC1 ALA 145 HA 0.25 -0.01 0.41 -0.75 4.34 4.24 3kblC1 ALA 145 HB3 0.10 0.03 0.11 -0.04 1.41 1.61 3kblC1 THR 146 H 0.24 0.18 0.30 -0.55 8.28 8.45 3kblC1 THR 146 HA 0.08 0.28 0.77 -0.75 4.39 4.76 3kblC1 THR 146 HB 0.07 -0.03 0.17 -0.04 4.32 4.48 3kblC1 THR 146 HG23 0.07 0.12 -0.28 -0.04 1.22 1.09 3kblC1 VAL 147 H 0.05 0.23 0.17 -0.55 8.24 8.14 3kblC1 VAL 147 HA 0.04 0.14 0.40 -0.75 4.13 3.96 3kblC1 VAL 147 HB 0.03 -0.03 0.17 -0.04 2.12 2.25 3kblC1 VAL 147 HG13 0.02 0.02 -0.10 -0.04 0.97 0.87 3kblC1 VAL 147 HG23 0.03 0.04 0.06 -0.04 0.95 1.03 3kblC1 GLU 148 H 0.06 0.11 -0.03 -0.55 8.60 8.19 3kblC1 GLU 148 HA 0.03 0.12 0.42 -0.75 4.29 4.11 3kblC1 GLU 148 HB2 0.04 0.06 0.09 -0.04 2.09 2.25 3kblC1 GLU 148 HB3 0.07 -0.05 0.11 -0.04 1.99 2.08 3kblC1 GLU 148 HG2 0.09 0.01 -0.30 -0.04 2.34 2.10 3kblC1 GLU 148 HG3 0.05 0.02 -0.05 -0.04 2.34 2.31 3kblC1 TYR 149 H 0.18 0.08 -0.20 -0.55 8.29 7.80 3kblC1 TYR 149 HA -0.07 0.06 0.41 -0.75 4.56 4.20 3kblC1 TYR 149 HB2 -0.00 0.04 0.12 -0.04 3.06 3.17 3kblC1 TYR 149 HB3 -0.02 -0.01 0.16 -0.04 2.98 3.06 3kblC1 TYR 149 HD2 -0.16 -0.03 -0.03 -0.04 7.15 6.89 3kblC1 TYR 149 HE2 -0.20 0.03 -0.08 -0.04 6.85 6.56 3kblC1 LEU 150 H 0.04 0.52 -0.20 -0.55 8.37 8.18 3kblC1 LEU 150 HA -0.23 0.00 0.43 -0.75 4.35 3.80 3kblC1 LEU 150 HB2 -0.02 0.01 0.08 -0.04 1.64 1.67 3kblC1 LEU 150 HB3 -0.01 0.16 0.20 -0.04 1.64 1.95 3kblC1 LEU 150 HG -0.04 -0.01 -0.19 -0.04 1.64 1.35 3kblC1 LEU 150 HD13 -0.07 -0.02 0.06 -0.04 0.93 0.86 3kblC1 LEU 150 HD23 0.01 0.00 -0.04 -0.04 0.89 0.82 3kblC1 ALA 151 H -0.03 0.48 -0.17 -0.55 8.40 8.14 3kblC1 ALA 151 HA -0.05 0.00 0.37 -0.75 4.34 3.90 3kblC1 ALA 151 HB3 -0.01 0.02 0.12 -0.04 1.41 1.49 3kblC1 ASP 152 H -0.07 0.44 -0.24 -0.55 8.40 7.98 3kblC1 ASP 152 HA -0.05 0.05 0.64 -0.75 4.63 4.52 3kblC1 ASP 152 HB2 -0.05 0.11 0.17 -0.04 2.71 2.90 3kblC1 ASP 152 HB3 -0.01 -0.04 0.02 -0.04 2.70 2.63 3kblC1 LEU 153 H -0.26 0.57 0.02 -0.55 8.37 8.14 3kblC1 LEU 153 HA -0.16 0.00 0.44 -0.75 4.35 3.87 3kblC1 LEU 153 HB2 -0.24 0.16 0.21 -0.04 1.64 1.72 3kblC1 LEU 153 HB3 -0.18 -0.02 0.02 -0.04 1.64 1.42 3kblC1 LEU 153 HG -0.88 0.18 0.06 -0.04 1.64 0.95 3kblC1 LEU 153 HD13 -0.38 -0.02 -0.12 -0.04 0.93 0.37 3kblC1 LEU 153 HD23 -0.29 -0.02 0.00 -0.04 0.89 0.55 3kblC1 VAL 154 H -0.12 0.53 -0.14 -0.55 8.24 7.97 3kblC1 VAL 154 HA -0.08 0.03 0.37 -0.75 4.13 3.70 3kblC1 VAL 154 HB -0.07 0.07 0.11 -0.04 2.12 2.20 3kblC1 VAL 154 HG13 -0.05 -0.01 -0.09 -0.04 0.97 0.78 3kblC1 VAL 154 HG23 -0.06 0.05 0.04 -0.04 0.95 0.94 3kblC1 LYS 155 H -0.10 0.45 -0.19 -0.55 8.42 8.02 3kblC1 LYS 155 HA -0.20 -0.00 0.51 -0.75 4.32 3.87 3kblC1 LYS 155 HB2 -0.10 0.11 0.23 -0.04 1.87 2.07 3kblC1 LYS 155 HB3 -0.11 0.17 0.26 -0.04 1.79 2.07 3kblC1 LYS 155 HG2 -0.35 -0.03 -0.14 -0.04 1.46 0.90 3kblC1 LYS 155 HG3 -0.20 -0.04 0.06 -0.04 1.46 1.24 3kblC1 LYS 155 HD2 0.05 -0.03 -0.00 -0.04 1.69 1.67 3kblC1 LYS 155 HD3 -0.02 -0.00 0.02 -0.04 1.68 1.64 3kblC1 LYS 155 HE2 -0.03 0.04 0.12 -0.04 2.99 3.09 3kblC1 LYS 155 HE3 0.03 -0.01 0.01 -0.04 2.99 2.98 3kblC1 GLU 156 H -0.12 0.65 -0.14 -0.55 8.60 8.44 3kblC1 GLU 156 HA -0.06 -0.01 0.36 -0.75 4.29 3.83 3kblC1 GLU 156 HB2 -0.05 0.08 0.13 -0.04 2.09 2.22 3kblC1 GLU 156 HB3 0.02 -0.07 0.06 -0.04 1.99 1.95 3kblC1 GLU 156 HG2 0.04 -0.07 0.00 -0.04 2.34 2.27 3kblC1 GLU 156 HG3 -0.04 0.37 0.04 -0.04 2.34 2.67 3kblC1 LYS 157 H -0.08 0.55 -0.21 -0.55 8.42 8.13 3kblC1 LYS 157 HA 0.00 -0.02 0.48 -0.75 4.32 4.03 3kblC1 LYS 157 HB2 -0.04 0.05 0.10 -0.04 1.87 1.93 3kblC1 LYS 157 HB3 -0.05 0.14 0.14 -0.04 1.79 1.99 3kblC1 LYS 157 HG2 -0.00 -0.01 -0.11 -0.04 1.46 1.29 3kblC1 LYS 157 HG3 0.00 -0.05 0.02 -0.04 1.46 1.39 3kblC1 LYS 157 HD2 -0.02 -0.02 -0.05 -0.04 1.69 1.56 3kblC1 LYS 157 HD3 -0.03 0.02 -0.02 -0.04 1.68 1.61 3kblC1 LYS 157 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 3kblC1 LYS 157 HE3 -0.01 0.01 -0.05 -0.04 2.99 2.90 3kblC1 LYS 158 H -0.10 0.51 -0.15 -0.55 8.42 8.13 3kblC1 LYS 158 HA -0.02 0.01 0.45 -0.75 4.32 4.00 3kblC1 LYS 158 HB2 -0.08 0.03 0.14 -0.04 1.87 1.92 3kblC1 LYS 158 HB3 -0.17 0.12 0.20 -0.04 1.79 1.89 3kblC1 LYS 158 HG2 -0.01 -0.01 -0.12 -0.04 1.46 1.28 3kblC1 LYS 158 HG3 -0.02 -0.03 0.05 -0.04 1.46 1.42 3kblC1 LYS 158 HD2 -0.03 -0.01 0.01 -0.04 1.69 1.62 3kblC1 LYS 158 HD3 -0.04 -0.00 0.01 -0.04 1.68 1.60 3kblC1 LYS 158 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.92 3kblC1 LYS 158 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 3kblC1 HIS 159 H -0.19 0.55 -0.05 -0.55 8.41 8.17 3kblC1 HIS 159 HA -0.01 0.00 0.42 -0.75 4.63 4.29 3kblC1 HIS 159 HB2 0.04 0.15 0.13 -0.04 3.26 3.54 3kblC1 HIS 159 HB3 0.07 -0.05 -0.00 -0.04 3.20 3.17 3kblC1 HIS 159 HD2 -0.00 -0.03 -0.02 -0.04 6.97 6.88 3kblC1 HIS 159 HE1 0.01 -0.04 -0.04 -0.04 7.75 7.63 3kblC1 LEU 160 H 0.11 0.44 -0.36 -0.55 8.37 8.01 3kblC1 LEU 160 HA 0.31 -0.02 0.30 -0.75 4.35 4.19 3kblC1 LEU 160 HB2 0.09 0.20 0.19 -0.04 1.64 2.08 3kblC1 LEU 160 HB3 0.15 -0.08 -0.03 -0.04 1.64 1.65 3kblC1 LEU 160 HG 0.07 0.10 0.02 -0.04 1.64 1.78 3kblC1 LEU 160 HD13 0.08 -0.04 -0.07 -0.04 0.93 0.87 3kblC1 LEU 160 HD23 0.14 -0.03 0.03 -0.04 0.89 0.99 3kblC1 THR 161 H 0.06 0.52 -0.53 -0.55 8.28 7.78 3kblC1 THR 161 HA 0.06 -0.02 0.29 -0.75 4.39 3.97 3kblC1 THR 161 HB 0.01 -0.08 0.11 -0.04 4.32 4.31 3kblC1 THR 161 HG23 0.02 0.03 0.07 -0.04 1.22 1.30 3kblC1 LEU 162 H -0.11 0.57 -0.26 -0.55 8.37 8.02 3kblC1 LEU 162 HA -0.21 0.04 0.62 -0.75 4.35 4.04 3kblC1 LEU 162 HB2 -0.99 0.06 0.04 -0.04 1.64 0.72 3kblC1 LEU 162 HB3 -0.61 -0.07 0.13 -0.04 1.64 1.04 3kblC1 LEU 162 HG -0.13 0.12 0.12 -0.04 1.64 1.71 3kblC1 LEU 162 HD13 -0.17 -0.03 0.04 -0.04 0.93 0.73 3kblC1 LEU 162 HD23 -0.11 -0.02 0.01 -0.04 0.89 0.73 3kblC1 PHE 163 H 0.05 0.48 -0.44 -0.55 8.34 7.87 3kblC1 PHE 163 HA 0.05 0.22 0.92 -0.75 4.62 5.06 3kblC1 PHE 163 HB2 0.36 -0.01 0.19 -0.04 3.15 3.64 3kblC1 PHE 163 HB3 0.18 -0.06 0.08 -0.04 3.06 3.22 3kblC1 PHE 163 HD2 0.13 0.03 -0.03 -0.04 7.28 7.36 3kblC1 PHE 163 HE2 0.04 -0.02 -0.06 -0.04 7.38 7.31 3kblC1 PHE 163 HZ 0.03 -0.03 -0.04 -0.04 7.32 7.24 3kblC1 PRO 164 HA 0.12 -0.03 0.35 -0.51 4.44 4.37 3kblC1 PRO 164 HB2 -0.13 -0.00 -0.00 -0.04 2.28 2.11 3kblC1 PRO 164 HB3 -0.01 0.00 0.08 -0.04 2.02 2.06 3kblC1 PRO 164 HG2 -0.06 -0.00 0.04 -0.04 2.03 1.97 3kblC1 PRO 164 HG3 -0.02 0.19 0.05 -0.04 2.03 2.21 3kblC1 PRO 164 HD2 0.02 0.06 0.06 -0.04 3.68 3.78 3kblC1 PRO 164 HD3 -0.02 0.30 -0.68 -0.04 3.65 3.21 3kblC1 HIS 165 H 0.20 0.11 0.18 -0.55 8.41 8.35 3kblC1 HIS 165 HA -0.01 -0.04 0.31 -0.75 4.63 4.14 3kblC1 HIS 165 HB2 -0.02 0.35 -0.26 -0.04 3.26 3.29 3kblC1 HIS 165 HB3 -0.03 -0.02 0.16 -0.04 3.20 3.27 3kblC1 HIS 165 HD2 0.01 -0.06 -0.02 -0.04 6.97 6.85 3kblC1 HIS 165 HE1 -0.00 0.00 -0.01 -0.04 7.75 7.69 3kblC1 MET 166 H -0.01 0.24 -0.27 -0.55 8.47 7.88 3kblC1 MET 166 HA -0.25 0.21 0.79 -0.75 4.52 4.52 3kblC1 MET 166 HB2 -0.46 0.17 0.01 -0.04 2.15 1.83 3kblC1 MET 166 HB3 -1.21 -0.07 -0.01 -0.04 2.03 0.70 3kblC1 MET 166 HG2 -0.18 -0.04 -0.07 -0.04 2.63 2.29 3kblC1 MET 166 HG3 -0.06 0.25 -0.31 -0.04 2.56 2.40 3kblC1 MET 166 HE3 -0.11 -0.02 -0.01 -0.04 2.10 1.91 3kblC1 PHE 167 H 0.00 0.13 -0.03 -0.55 8.34 7.89 3kblC1 PHE 167 HA 0.01 0.21 0.92 -0.75 4.62 5.01 3kblC1 PHE 167 HB2 0.04 0.05 0.20 -0.04 3.15 3.39 3kblC1 PHE 167 HB3 0.01 -0.11 0.12 -0.04 3.06 3.04 3kblC1 PHE 167 HD2 0.03 0.03 0.02 -0.04 7.28 7.31 3kblC1 PHE 167 HE2 -0.24 0.04 -0.02 -0.04 7.38 7.12 3kblC1 PHE 167 HZ -0.30 0.02 -0.03 -0.04 7.32 6.97 3kblC1 SER 168 H 0.03 0.31 -0.03 -0.55 8.46 8.23 3kblC1 SER 168 HA 0.05 0.09 0.37 -0.75 4.49 4.24 3kblC1 SER 168 HB2 0.00 0.04 0.02 -0.04 3.95 3.98 3kblC1 SER 168 HB3 -0.01 0.07 0.03 -0.04 3.93 3.98 3kblC1 ALA 169 H 0.06 0.13 -0.05 -0.55 8.40 8.01 3kblC1 ALA 169 HA 0.03 0.11 0.51 -0.75 4.34 4.24 3kblC1 ALA 169 HB3 0.04 0.03 0.07 -0.04 1.41 1.51 3kblC1 VAL 170 H 0.10 0.09 -0.21 -0.55 8.24 7.67 3kblC1 VAL 170 HA 0.03 0.05 0.39 -0.75 4.13 3.84 3kblC1 VAL 170 HB 0.09 0.09 0.09 -0.04 2.12 2.35 3kblC1 VAL 170 HG13 -0.02 0.01 -0.12 -0.04 0.97 0.80 3kblC1 VAL 170 HG23 -0.03 0.00 0.02 -0.04 0.95 0.90 3kblC1 GLU 171 H 0.09 0.47 -0.13 -0.55 8.60 8.48 3kblC1 GLU 171 HA 0.05 0.05 0.40 -0.75 4.29 4.03 3kblC1 GLU 171 HB2 0.05 0.05 0.17 -0.04 2.09 2.33 3kblC1 GLU 171 HB3 0.04 -0.01 0.00 -0.04 1.99 1.98 3kblC1 GLU 171 HG2 0.08 0.02 0.03 -0.04 2.34 2.43 3kblC1 GLU 171 HG3 0.13 0.09 0.08 -0.04 2.34 2.59 3kblC1 ARG 172 H 0.03 0.50 -0.15 -0.55 8.46 8.29 3kblC1 ARG 172 HA 0.01 0.02 0.43 -0.75 4.34 4.04 3kblC1 ARG 172 HB2 0.01 0.01 0.14 -0.04 1.90 2.03 3kblC1 ARG 172 HB3 0.02 0.11 0.23 -0.04 1.80 2.12 3kblC1 ARG 172 HG2 0.01 -0.02 -0.19 -0.04 1.67 1.44 3kblC1 ARG 172 HG3 0.01 -0.02 0.03 -0.04 1.67 1.64 3kblC1 ARG 172 HD2 0.01 -0.00 0.01 -0.04 3.22 3.20 3kblC1 ARG 172 HD3 0.01 -0.00 0.01 -0.04 3.22 3.20 3kblC1 LEU 173 H 0.02 0.64 -0.00 -0.55 8.37 8.49 3kblC1 LEU 173 HA 0.01 -0.00 0.38 -0.75 4.35 3.99 3kblC1 LEU 173 HB2 0.02 0.06 0.14 -0.04 1.64 1.81 3kblC1 LEU 173 HB3 0.02 -0.04 -0.01 -0.04 1.64 1.56 3kblC1 LEU 173 HG 0.02 0.15 0.04 -0.04 1.64 1.81 3kblC1 LEU 173 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.83 3kblC1 LEU 173 HD23 0.02 -0.01 0.01 -0.04 0.89 0.87 3kblC1 LEU 174 H 0.01 0.67 -0.23 -0.55 8.37 8.28 3kblC1 LEU 174 HA -0.02 -0.01 0.51 -0.75 4.35 4.08 3kblC1 LEU 174 HB2 -0.00 0.03 0.10 -0.04 1.64 1.72 3kblC1 LEU 174 HB3 0.00 0.10 0.14 -0.04 1.64 1.84 3kblC1 LEU 174 HG -0.04 -0.03 -0.09 -0.04 1.64 1.44 3kblC1 LEU 174 HD13 -0.06 -0.02 0.07 -0.04 0.93 0.88 3kblC1 LEU 174 HD23 -0.01 0.01 -0.10 -0.04 0.89 0.74 3kblC1 ASP 175 H 0.00 0.63 -0.06 -0.55 8.40 8.43 3kblC1 ASP 175 HA -0.02 0.00 0.50 -0.75 4.63 4.37 3kblC1 ASP 175 HB2 0.00 0.12 0.23 -0.04 2.71 3.02 3kblC1 ASP 175 HB3 -0.00 -0.06 0.01 -0.04 2.70 2.61 3kblC1 ASP 176 H 0.00 0.68 -0.02 -0.55 8.40 8.51 3kblC1 ASP 176 HA 0.00 0.03 0.52 -0.75 4.63 4.43 3kblC1 ASP 176 HB2 0.01 0.07 0.14 -0.04 2.71 2.89 3kblC1 ASP 176 HB3 0.01 -0.04 0.01 -0.04 2.70 2.64 3kblC1 GLU 177 H 0.00 0.62 -0.12 -0.55 8.60 8.55 3kblC1 GLU 177 HA 0.03 0.01 0.46 -0.75 4.29 4.04 3kblC1 GLU 177 HB2 0.03 0.06 0.15 -0.04 2.09 2.28 3kblC1 GLU 177 HB3 -0.03 0.09 0.18 -0.04 1.99 2.19 3kblC1 GLU 177 HG2 -0.00 -0.01 -0.02 -0.04 2.34 2.27 3kblC1 GLU 177 HG3 -0.03 -0.06 -0.16 -0.04 2.34 2.05 3kblC1 ILE 178 H -0.04 0.60 -0.16 -0.55 8.25 8.10 3kblC1 ILE 178 HA -0.08 -0.03 0.40 -0.75 4.18 3.71 3kblC1 ILE 178 HB -0.04 0.14 0.19 -0.04 1.89 2.15 3kblC1 ILE 178 HG12 -0.11 -0.09 0.01 -0.04 1.49 1.26 3kblC1 ILE 178 HG13 -0.09 0.08 0.08 -0.04 1.21 1.23 3kblC1 ILE 178 HG23 -0.04 -0.02 -0.11 -0.04 0.93 0.72 3kblC1 ILE 178 HD13 -0.06 0.00 -0.15 -0.04 0.88 0.63 3kblC1 GLY 179 H -0.01 0.53 -0.18 -0.55 8.43 8.23 3kblC1 GLY 179 HA2 -0.01 -0.01 0.41 -0.51 4.01 3.89 3kblC1 GLY 179 HA3 -0.01 0.09 0.33 -0.51 4.01 3.91 3kblC1 ARG 180 H 0.01 0.56 -0.15 -0.55 8.46 8.33 3kblC1 ARG 180 HA 0.03 0.02 0.45 -0.75 4.34 4.08 3kblC1 ARG 180 HB2 0.03 0.05 0.13 -0.04 1.90 2.07 3kblC1 ARG 180 HB3 0.05 0.09 0.20 -0.04 1.80 2.10 3kblC1 ARG 180 HG2 0.06 -0.04 -0.22 -0.04 1.67 1.44 3kblC1 ARG 180 HG3 0.04 -0.02 0.03 -0.04 1.67 1.68 3kblC1 ARG 180 HD2 0.05 0.00 -0.02 -0.04 3.22 3.22 3kblC1 ARG 180 HD3 0.05 -0.00 -0.01 -0.04 3.22 3.22 3kblC1 VAL 181 H 0.03 0.68 -0.03 -0.55 8.24 8.37 3kblC1 VAL 181 HA 0.09 -0.01 0.45 -0.75 4.13 3.91 3kblC1 VAL 181 HB -0.02 0.12 0.14 -0.04 2.12 2.33 3kblC1 VAL 181 HG13 0.06 -0.05 -0.09 -0.04 0.97 0.85 3kblC1 VAL 181 HG23 0.11 0.03 -0.01 -0.04 0.95 1.05 3kblC1 ARG 182 H 0.02 0.63 -0.14 -0.55 8.46 8.41 3kblC1 ARG 182 HA 0.05 -0.03 0.47 -0.75 4.34 4.08 3kblC1 ARG 182 HB2 0.00 0.14 0.19 -0.04 1.90 2.19 3kblC1 ARG 182 HB3 0.01 -0.04 -0.01 -0.04 1.80 1.73 3kblC1 ARG 182 HG2 0.02 -0.06 0.04 -0.04 1.67 1.62 3kblC1 ARG 182 HG3 -0.01 0.04 0.06 -0.04 1.67 1.72 3kblC1 ARG 182 HD2 -0.02 0.01 -0.08 -0.04 3.22 3.10 3kblC1 ARG 182 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.14 3kblC1 VAL 183 H 0.04 0.54 -0.15 -0.55 8.24 8.12 3kblC1 VAL 183 HA 0.09 0.01 0.43 -0.75 4.13 3.90 3kblC1 VAL 183 HB 0.05 0.13 0.21 -0.04 2.12 2.47 3kblC1 VAL 183 HG13 0.08 -0.02 -0.11 -0.04 0.97 0.88 3kblC1 VAL 183 HG23 -0.00 0.03 0.06 -0.04 0.95 1.00 3kblC1 ALA 184 H 0.08 0.61 -0.06 -0.55 8.40 8.48 3kblC1 ALA 184 HA 0.09 0.03 0.45 -0.75 4.34 4.15 3kblC1 ALA 184 HB3 0.07 0.00 0.12 -0.04 1.41 1.56 3kblC1 LEU 185 H 0.10 0.61 -0.09 -0.55 8.37 8.44 3kblC1 LEU 185 HA 0.06 0.00 0.46 -0.75 4.35 4.11 3kblC1 LEU 185 HB2 0.10 0.17 0.14 -0.04 1.64 2.02 3kblC1 LEU 185 HB3 0.09 -0.06 -0.04 -0.04 1.64 1.59 3kblC1 LEU 185 HG 0.08 0.07 -0.04 -0.04 1.64 1.71 3kblC1 LEU 185 HD13 0.06 -0.02 -0.19 -0.04 0.93 0.74 3kblC1 LEU 185 HD23 0.05 -0.05 -0.12 -0.04 0.89 0.74 3kblC1 PHE 186 H 0.26 0.51 -0.21 -0.55 8.34 8.35 3kblC1 PHE 186 HA 0.18 -0.02 0.38 -0.75 4.62 4.40 3kblC1 PHE 186 HB2 0.08 -0.00 0.11 -0.04 3.15 3.29 3kblC1 PHE 186 HB3 0.07 0.12 0.19 -0.04 3.06 3.40 3kblC1 PHE 186 HD2 0.10 0.02 -0.08 -0.04 7.28 7.28 3kblC1 PHE 186 HE2 -0.17 -0.01 -0.05 -0.04 7.38 7.11 3kblC1 PHE 186 HZ -0.32 -0.03 -0.04 -0.04 7.32 6.90 3kblC1 GLN 187 H 0.23 0.61 -0.09 -0.55 8.47 8.67 3kblC1 GLN 187 HA 0.07 0.10 0.30 -0.75 4.36 4.08 3kblC1 GLN 187 HB2 0.16 0.01 0.11 -0.04 2.15 2.39 3kblC1 GLN 187 HB3 0.09 0.03 0.16 -0.04 2.02 2.26 3kblC1 GLN 187 HG2 0.06 -0.08 -0.02 -0.04 2.40 2.33 3kblC1 GLN 187 HG3 0.04 -0.01 -0.14 -0.04 2.39 2.25 3kblC1 GLN 187 HE21 0.08 0.56 0.13 -0.04 6.97 7.71 3kblC1 GLN 187 HE22 0.05 -0.07 0.08 -0.04 7.69 7.71 3kblC1 THR 188 H 0.02 0.54 -0.11 -0.55 8.28 8.18 3kblC1 THR 188 HA -0.03 0.02 0.45 -0.75 4.39 4.07 3kblC1 THR 188 HB -0.03 -0.07 0.08 -0.04 4.32 4.26 3kblC1 THR 188 HG23 0.01 0.09 0.07 -0.04 1.22 1.35 3kblC1 GLU 189 H -0.12 0.40 -0.28 -0.55 8.60 8.05 3kblC1 GLU 189 HA -0.33 -0.02 0.51 -0.75 4.29 3.69 3kblC1 GLU 189 HB2 -0.29 0.17 0.19 -0.04 2.09 2.11 3kblC1 GLU 189 HB3 -0.87 -0.10 0.05 -0.04 1.99 1.02 3kblC1 GLU 189 HG2 -0.08 0.24 0.08 -0.04 2.34 2.54 3kblC1 GLU 189 HG3 -0.08 -0.10 0.01 -0.04 2.34 2.14 3kblC1 PHE 190 H -0.21 0.46 -0.31 -0.55 8.34 7.73 3kblC1 PHE 190 HA -0.16 0.10 0.85 -0.75 4.62 4.65 3kblC1 PHE 190 HB2 -0.77 0.07 0.13 -0.04 3.15 2.54 3kblC1 PHE 190 HB3 -0.25 -0.13 0.10 -0.04 3.06 2.74 3kblC1 PHE 190 HD2 -0.68 0.06 0.01 -0.04 7.28 6.62 3kblC1 PHE 190 HE2 -0.08 -0.04 -0.02 -0.04 7.38 7.20 3kblC1 PHE 190 HZ -0.03 -0.04 -0.02 -0.04 7.32 7.19 3kblC1 PRO 191 HA 0.01 0.20 0.37 -0.51 4.44 4.51 3kblC1 PRO 191 HB2 -0.01 -0.05 -0.03 -0.04 2.28 2.14 3kblC1 PRO 191 HB3 -0.01 -0.01 0.10 -0.04 2.02 2.05 3kblC1 PRO 191 HG2 -0.05 -0.05 0.05 -0.04 2.03 1.94 3kblC1 PRO 191 HG3 -0.07 0.22 0.06 -0.04 2.03 2.20 3kblC1 PRO 191 HD2 -0.04 -0.02 0.12 -0.04 3.68 3.69 3kblC1 PRO 191 HD3 -0.16 0.34 -0.38 -0.04 3.65 3.41 3kblC1 ARG 192 H 0.04 0.09 -0.27 -0.55 8.46 7.77 3kblC1 ARG 192 HA 0.03 0.15 0.55 -0.75 4.34 4.32 3kblC1 ARG 192 HB2 0.04 -0.01 0.03 -0.04 1.90 1.92 3kblC1 ARG 192 HB3 0.03 -0.02 0.09 -0.04 1.80 1.86 3kblC1 ARG 192 HG2 0.01 0.02 -0.02 -0.04 1.67 1.64 3kblC1 ARG 192 HG3 0.01 -0.02 -0.08 -0.04 1.67 1.55 3kblC1 ARG 192 HD2 0.02 0.01 -0.00 -0.04 3.22 3.21 3kblC1 ARG 192 HD3 0.02 -0.01 0.00 -0.04 3.22 3.19 3kblC1 VAL 193 H 0.07 0.32 -0.29 -0.55 8.24 7.79 3kblC1 VAL 193 HA 0.06 0.03 0.59 -0.75 4.13 4.05 3kblC1 VAL 193 HB 0.16 0.17 0.10 -0.04 2.12 2.51 3kblC1 VAL 193 HG13 0.18 -0.03 -0.23 -0.04 0.97 0.85 3kblC1 VAL 193 HG23 0.07 -0.03 -0.03 -0.04 0.95 0.91 3kblC1 GLU 194 H 0.05 0.15 0.17 -0.55 8.60 8.42 3kblC1 GLU 194 HA 0.05 0.14 0.80 -0.75 4.29 4.52 3kblC1 GLU 194 HB2 0.03 -0.01 0.16 -0.04 2.09 2.23 3kblC1 GLU 194 HB3 0.03 -0.04 -0.02 -0.04 1.99 1.92 3kblC1 GLU 194 HG2 0.03 -0.00 -0.03 -0.04 2.34 2.29 3kblC1 GLU 194 HG3 0.03 0.11 -0.15 -0.04 2.34 2.29 3kblC1 LEU 195 H 0.05 0.19 0.06 -0.55 8.37 8.12 3kblC1 LEU 195 HA 0.03 0.20 0.52 -0.75 4.35 4.34 3kblC1 LEU 195 HB2 0.05 0.01 0.07 -0.04 1.64 1.73 3kblC1 LEU 195 HB3 0.03 -0.00 0.03 -0.04 1.64 1.65 3kblC1 LEU 195 HG 0.11 0.05 -0.27 -0.04 1.64 1.49 3kblC1 LEU 195 HD13 0.16 0.00 -0.02 -0.04 0.93 1.03 3kblC1 LEU 195 HD23 0.06 0.01 -0.14 -0.04 0.89 0.78