============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TRP 17 1.040 7.156 4.053 -5.474 -99.200 -91.000 TRP6 17 1.020 5.988 2.014 -5.274 -99.200 -91.000 TYR 29 0.840 9.821 3.492 -0.905 -99.200 -91.000 TYR 41 0.840 3.629 -1.941 10.185 -99.200 -91.000 PHE 61 1.000 -0.977 -5.490 4.418 -99.200 -91.000 TRP 86 1.040 -6.931 1.543 3.562 -99.200 -91.000 TRP6 86 1.020 -7.366 -0.674 4.243 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d9oA18 GLY 161 HA2 -0.01 -0.05 0.16 -0.51 4.01 3.60 2d9oA18 GLY 161 HA3 -0.01 -0.02 0.15 -0.51 4.01 3.62 2d9oA18 SER 162 H -0.02 0.15 0.00 -0.55 8.46 8.05 2d9oA18 SER 162 HA -0.02 0.08 0.57 -0.75 4.49 4.37 2d9oA18 SER 162 HB2 -0.03 -0.07 0.04 -0.04 3.95 3.84 2d9oA18 SER 162 HB3 -0.02 0.05 0.07 -0.04 3.93 3.98 2d9oA18 SER 163 H -0.02 0.38 0.13 -0.55 8.46 8.41 2d9oA18 SER 163 HA -0.02 0.03 0.27 -0.75 4.49 4.01 2d9oA18 SER 163 HB2 -0.01 0.05 0.13 -0.04 3.95 4.08 2d9oA18 SER 163 HB3 -0.01 -0.08 0.09 -0.04 3.93 3.88 2d9oA18 GLY 164 H -0.02 0.01 -0.29 -0.55 8.43 7.58 2d9oA18 GLY 164 HA2 -0.04 0.03 0.30 -0.51 4.01 3.79 2d9oA18 GLY 164 HA3 -0.03 0.11 0.48 -0.51 4.01 4.06 2d9oA18 SER 165 H -0.04 0.12 0.06 -0.55 8.46 8.06 2d9oA18 SER 165 HA -0.01 0.07 0.50 -0.75 4.49 4.28 2d9oA18 SER 165 HB2 -0.01 0.01 0.11 -0.04 3.95 4.02 2d9oA18 SER 165 HB3 -0.03 -0.04 0.09 -0.04 3.93 3.91 2d9oA18 SER 166 H -0.01 0.08 0.17 -0.55 8.46 8.15 2d9oA18 SER 166 HA -0.01 0.15 0.65 -0.75 4.49 4.53 2d9oA18 SER 166 HB2 -0.00 0.00 0.08 -0.04 3.95 3.99 2d9oA18 SER 166 HB3 0.00 -0.01 -0.02 -0.04 3.93 3.86 2d9oA18 GLY 167 H -0.01 0.13 0.13 -0.55 8.43 8.14 2d9oA18 GLY 167 HA2 0.01 0.09 0.59 -0.51 4.01 4.19 2d9oA18 GLY 167 HA3 0.00 0.02 0.31 -0.51 4.01 3.83 2d9oA18 GLN 168 H 0.03 0.29 0.18 -0.55 8.47 8.43 2d9oA18 GLN 168 HA 0.02 0.07 0.75 -0.75 4.36 4.45 2d9oA18 GLN 168 HB2 0.02 0.02 -0.07 -0.04 2.15 2.08 2d9oA18 GLN 168 HB3 0.02 -0.02 -0.07 -0.04 2.02 1.91 2d9oA18 GLN 168 HG2 0.01 -0.03 0.04 -0.04 2.40 2.38 2d9oA18 GLN 168 HG3 0.01 0.09 -0.39 -0.04 2.39 2.06 2d9oA18 GLN 168 HE21 0.01 0.02 -0.07 -0.04 6.97 6.88 2d9oA18 GLN 168 HE22 0.01 -0.02 -0.05 -0.04 7.69 7.59 2d9oA18 GLY 169 H 0.03 0.06 0.09 -0.55 8.43 8.05 2d9oA18 GLY 169 HA2 0.03 -0.02 0.34 -0.51 4.01 3.85 2d9oA18 GLY 169 HA3 0.03 0.07 0.34 -0.51 4.01 3.94 2d9oA18 THR 170 H 0.04 0.02 0.13 -0.55 8.28 7.92 2d9oA18 THR 170 HA 0.07 0.07 0.31 -0.75 4.39 4.09 2d9oA18 THR 170 HB 0.08 0.18 -0.11 -0.04 4.32 4.43 2d9oA18 THR 170 HG23 0.05 0.01 0.08 -0.04 1.22 1.32 2d9oA18 PRO 171 HA 0.17 0.22 0.47 -0.51 4.44 4.79 2d9oA18 PRO 171 HB2 0.24 0.02 0.14 -0.04 2.28 2.64 2d9oA18 PRO 171 HB3 0.26 0.06 0.09 -0.04 2.02 2.39 2d9oA18 PRO 171 HG2 0.13 -0.02 -0.17 -0.04 2.03 1.92 2d9oA18 PRO 171 HG3 0.15 -0.17 -0.55 -0.04 2.03 1.42 2d9oA18 PRO 171 HD2 0.11 0.11 -0.22 -0.04 3.68 3.64 2d9oA18 PRO 171 HD3 0.10 0.12 -0.01 -0.04 3.65 3.83 2d9oA18 LYS 172 H 0.07 0.41 0.32 -0.55 8.42 8.67 2d9oA18 LYS 172 HA 0.01 -0.03 0.55 -0.75 4.32 4.09 2d9oA18 LYS 172 HB2 0.03 0.04 0.14 -0.04 1.87 2.05 2d9oA18 LYS 172 HB3 0.00 -0.02 -0.04 -0.04 1.79 1.69 2d9oA18 LYS 172 HG2 0.03 -0.04 0.01 -0.04 1.46 1.42 2d9oA18 LYS 172 HG3 0.04 0.07 0.02 -0.04 1.46 1.54 2d9oA18 LYS 172 HD2 0.01 0.00 -0.07 -0.04 1.69 1.59 2d9oA18 LYS 172 HD3 0.02 -0.04 -0.06 -0.04 1.68 1.56 2d9oA18 LYS 172 HE2 0.02 -0.04 -0.04 -0.04 2.99 2.88 2d9oA18 LYS 172 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 2d9oA18 LEU 173 H -0.08 0.74 0.47 -0.55 8.37 8.95 2d9oA18 LEU 173 HA -0.35 0.06 1.02 -0.75 4.35 4.32 2d9oA18 LEU 173 HB2 -0.33 -0.03 0.08 -0.04 1.64 1.32 2d9oA18 LEU 173 HB3 -0.49 0.02 -0.06 -0.04 1.64 1.06 2d9oA18 LEU 173 HG -0.92 0.17 -0.34 -0.04 1.64 0.51 2d9oA18 LEU 173 HD13 -1.25 -0.01 -0.07 -0.04 0.93 -0.45 2d9oA18 LEU 173 HD23 -2.15 0.02 -0.12 -0.04 0.89 -1.41 2d9oA18 LYS 174 H -0.20 0.52 0.30 -0.55 8.42 8.49 2d9oA18 LYS 174 HA -0.05 0.10 1.25 -0.75 4.32 4.87 2d9oA18 LYS 174 HB2 -0.04 -0.11 0.06 -0.04 1.87 1.74 2d9oA18 LYS 174 HB3 -0.05 0.11 0.23 -0.04 1.79 2.04 2d9oA18 LYS 174 HG2 -0.06 0.17 0.01 -0.04 1.46 1.55 2d9oA18 LYS 174 HG3 -0.04 -0.07 0.03 -0.04 1.46 1.34 2d9oA18 LYS 174 HD2 -0.03 -0.02 -0.04 -0.04 1.69 1.56 2d9oA18 LYS 174 HD3 -0.05 -0.01 -0.07 -0.04 1.68 1.51 2d9oA18 LYS 174 HE2 -0.10 0.01 -0.04 -0.04 2.99 2.82 2d9oA18 LYS 174 HE3 -0.06 -0.04 -0.05 -0.04 2.99 2.80 2d9oA18 LEU 175 H 0.01 0.48 0.15 -0.55 8.37 8.47 2d9oA18 LEU 175 HA 0.03 0.18 0.87 -0.75 4.35 4.68 2d9oA18 LEU 175 HB2 0.30 -0.09 -0.05 -0.04 1.64 1.75 2d9oA18 LEU 175 HB3 0.31 0.02 -0.14 -0.04 1.64 1.79 2d9oA18 LEU 175 HG 0.02 -0.08 -0.31 -0.04 1.64 1.23 2d9oA18 LEU 175 HD13 0.06 -0.01 -0.19 -0.04 0.93 0.75 2d9oA18 LEU 175 HD23 -0.02 0.03 -0.19 -0.04 0.89 0.66 2d9oA18 LYS 176 H 0.06 0.50 0.23 -0.55 8.42 8.65 2d9oA18 LYS 176 HA -0.40 0.19 1.10 -0.75 4.32 4.46 2d9oA18 LYS 176 HB2 -0.10 -0.03 -0.07 -0.04 1.87 1.63 2d9oA18 LYS 176 HB3 -0.05 0.05 0.13 -0.04 1.79 1.88 2d9oA18 LYS 176 HG2 -0.29 0.04 0.03 -0.04 1.46 1.21 2d9oA18 LYS 176 HG3 -0.13 -0.04 -0.04 -0.04 1.46 1.21 2d9oA18 LYS 176 HD2 -0.06 -0.02 -0.12 -0.04 1.69 1.44 2d9oA18 LYS 176 HD3 -0.08 0.01 -0.50 -0.04 1.68 1.07 2d9oA18 LYS 176 HE2 -0.14 -0.03 -0.11 -0.04 2.99 2.68 2d9oA18 LYS 176 HE3 -0.07 -0.06 -0.14 -0.04 2.99 2.68 2d9oA18 TRP 177 H -0.69 0.63 0.28 -0.55 7.97 7.64 2d9oA18 TRP 177 HA -0.02 0.09 0.78 -0.75 4.62 4.72 2d9oA18 TRP 177 HB2 0.05 -0.01 0.02 -0.04 3.23 3.24 2d9oA18 TRP 177 HB3 -0.18 -0.06 -0.15 -0.04 3.23 2.79 2d9oA18 TRP 177 HD1 0.11 0.30 -0.06 -0.04 7.22 7.52 2d9oA18 TRP 177 HE1 0.07 0.06 -0.10 -0.04 10.20 10.19 2d9oA18 TRP 177 HE3 -0.18 -0.10 -0.48 -0.04 7.59 6.79 2d9oA18 TRP 177 HZ2 0.02 -0.08 -0.19 -0.04 7.44 7.15 2d9oA18 TRP 177 HZ3 -0.10 -0.06 -0.26 -0.04 7.13 6.67 2d9oA18 TRP 177 HH2 -0.03 -0.06 -0.29 -0.04 7.19 6.77 2d9oA18 LYS 178 H 0.20 0.09 0.10 -0.55 8.42 8.25 2d9oA18 LYS 178 HA 0.03 0.06 0.38 -0.75 4.32 4.04 2d9oA18 LYS 178 HB2 0.14 -0.02 0.10 -0.04 1.87 2.05 2d9oA18 LYS 178 HB3 0.09 -0.01 0.01 -0.04 1.79 1.85 2d9oA18 LYS 178 HG2 0.04 0.00 0.06 -0.04 1.46 1.53 2d9oA18 LYS 178 HG3 0.05 0.00 0.05 -0.04 1.46 1.53 2d9oA18 LYS 178 HD2 0.05 0.02 0.03 -0.04 1.69 1.75 2d9oA18 LYS 178 HD3 0.08 0.02 0.05 -0.04 1.68 1.79 2d9oA18 LYS 178 HE2 0.06 -0.02 0.00 -0.04 2.99 3.00 2d9oA18 LYS 178 HE3 0.04 -0.02 0.01 -0.04 2.99 2.98 2d9oA18 CYS 179 H 0.04 0.20 0.23 -0.55 8.50 8.43 2d9oA18 CYS 179 HA 0.14 -0.02 0.61 -0.75 4.58 4.56 2d9oA18 CYS 179 HB2 0.08 -0.02 0.10 -0.04 2.97 3.09 2d9oA18 CYS 179 HB3 0.04 0.19 -0.09 -0.04 2.97 3.07 2d9oA18 LYS 180 H 0.07 0.09 0.07 -0.55 8.42 8.10 2d9oA18 LYS 180 HA 0.03 0.05 0.34 -0.75 4.32 4.00 2d9oA18 LYS 180 HB2 0.04 0.00 0.08 -0.04 1.87 1.96 2d9oA18 LYS 180 HB3 0.03 -0.02 -0.07 -0.04 1.79 1.70 2d9oA18 LYS 180 HG2 0.02 0.05 0.02 -0.04 1.46 1.51 2d9oA18 LYS 180 HG3 0.02 0.01 0.09 -0.04 1.46 1.54 2d9oA18 LYS 180 HD2 0.02 -0.02 -0.03 -0.04 1.69 1.62 2d9oA18 LYS 180 HD3 0.02 0.03 -0.00 -0.04 1.68 1.68 2d9oA18 LYS 180 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.96 2d9oA18 LYS 180 HE3 0.02 0.00 -0.02 -0.04 2.99 2.95 2d9oA18 LYS 181 H 0.02 0.09 0.12 -0.55 8.42 8.08 2d9oA18 LYS 181 HA 0.01 0.07 0.40 -0.75 4.32 4.04 2d9oA18 LYS 181 HB2 0.01 -0.02 0.16 -0.04 1.87 1.99 2d9oA18 LYS 181 HB3 0.01 -0.01 0.17 -0.04 1.79 1.92 2d9oA18 LYS 181 HG2 0.00 0.03 0.01 -0.04 1.46 1.46 2d9oA18 LYS 181 HG3 0.00 -0.02 0.03 -0.04 1.46 1.43 2d9oA18 LYS 181 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.60 2d9oA18 LYS 181 HD3 0.00 0.08 -0.33 -0.04 1.68 1.39 2d9oA18 LYS 181 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 2d9oA18 LYS 181 HE3 0.00 0.00 -0.03 -0.04 2.99 2.92 2d9oA18 GLU 182 H 0.00 0.24 0.36 -0.55 8.60 8.66 2d9oA18 GLU 182 HA -0.00 0.11 0.39 -0.75 4.29 4.03 2d9oA18 GLU 182 HB2 -0.00 -0.02 -0.14 -0.04 2.09 1.90 2d9oA18 GLU 182 HB3 -0.00 0.01 0.20 -0.04 1.99 2.16 2d9oA18 GLU 182 HG2 -0.01 -0.06 0.04 -0.04 2.34 2.27 2d9oA18 GLU 182 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.29 2d9oA18 ASP 183 H 0.02 0.15 -0.45 -0.55 8.40 7.58 2d9oA18 ASP 183 HA 0.02 0.15 0.50 -0.75 4.63 4.54 2d9oA18 ASP 183 HB2 0.03 -0.07 -0.01 -0.04 2.71 2.62 2d9oA18 ASP 183 HB3 0.02 -0.03 -0.14 -0.04 2.70 2.52 2d9oA18 GLU 184 H 0.02 0.10 0.08 -0.55 8.60 8.25 2d9oA18 GLU 184 HA 0.02 0.23 0.59 -0.75 4.29 4.38 2d9oA18 GLU 184 HB2 0.01 0.03 0.13 -0.04 2.09 2.22 2d9oA18 GLU 184 HB3 0.02 -0.05 0.19 -0.04 1.99 2.11 2d9oA18 GLU 184 HG2 0.02 -0.04 0.17 -0.04 2.34 2.44 2d9oA18 GLU 184 HG3 0.02 0.08 0.09 -0.04 2.34 2.48 2d9oA18 SER 185 H 0.04 0.54 -0.70 -0.55 8.46 7.79 2d9oA18 SER 185 HA 0.05 0.12 0.54 -0.75 4.49 4.45 2d9oA18 SER 185 HB2 0.05 -0.06 -0.23 -0.04 3.95 3.66 2d9oA18 SER 185 HB3 0.06 -0.12 0.02 -0.04 3.93 3.85 2d9oA18 LYS 186 H 0.10 0.10 0.12 -0.55 8.42 8.19 2d9oA18 LYS 186 HA 0.23 0.13 0.53 -0.75 4.32 4.45 2d9oA18 LYS 186 HB2 0.16 -0.03 0.16 -0.04 1.87 2.12 2d9oA18 LYS 186 HB3 0.41 0.02 -0.04 -0.04 1.79 2.14 2d9oA18 LYS 186 HG2 0.22 -0.02 -0.02 -0.04 1.46 1.59 2d9oA18 LYS 186 HG3 0.20 0.07 -0.02 -0.04 1.46 1.67 2d9oA18 LYS 186 HD2 0.09 -0.02 0.01 -0.04 1.69 1.73 2d9oA18 LYS 186 HD3 0.09 -0.01 0.09 -0.04 1.68 1.80 2d9oA18 LYS 186 HE2 0.09 0.07 -0.04 -0.04 2.99 3.07 2d9oA18 LYS 186 HE3 0.06 0.02 0.00 -0.04 2.99 3.03 2d9oA18 GLY 187 H 0.13 0.09 0.04 -0.55 8.43 8.14 2d9oA18 GLY 187 HA2 0.12 -0.00 0.23 -0.51 4.01 3.84 2d9oA18 GLY 187 HA3 0.25 0.27 0.87 -0.51 4.01 4.90 2d9oA18 GLY 188 H 0.10 0.30 0.01 -0.55 8.43 8.29 2d9oA18 GLY 188 HA2 -0.13 0.21 0.87 -0.51 4.01 4.45 2d9oA18 GLY 188 HA3 -0.20 0.03 0.35 -0.51 4.01 3.67 2d9oA18 TYR 189 H -0.07 0.21 -0.33 -0.55 8.29 7.54 2d9oA18 TYR 189 HA -0.23 0.11 0.61 -0.75 4.56 4.29 2d9oA18 TYR 189 HB2 -1.05 0.02 -0.18 -0.04 3.06 1.80 2d9oA18 TYR 189 HB3 -0.69 0.00 -0.09 -0.04 2.98 2.16 2d9oA18 TYR 189 HD2 -0.47 -0.10 -0.15 -0.04 7.15 6.38 2d9oA18 TYR 189 HE2 -0.10 0.01 -0.01 -0.04 6.85 6.70 2d9oA18 SER 190 H -0.04 0.16 0.13 -0.55 8.46 8.16 2d9oA18 SER 190 HA -0.01 0.28 0.80 -0.75 4.49 4.80 2d9oA18 SER 190 HB2 -0.01 0.03 0.14 -0.04 3.95 4.07 2d9oA18 SER 190 HB3 -0.04 0.12 -0.17 -0.04 3.93 3.81 2d9oA18 LYS 191 H 0.00 0.24 0.13 -0.55 8.42 8.23 2d9oA18 LYS 191 HA -0.00 0.14 0.34 -0.75 4.32 4.05 2d9oA18 LYS 191 HB2 0.02 0.09 0.10 -0.04 1.87 2.03 2d9oA18 LYS 191 HB3 0.00 -0.04 0.14 -0.04 1.79 1.85 2d9oA18 LYS 191 HG2 -0.00 -0.02 -0.28 -0.04 1.46 1.12 2d9oA18 LYS 191 HG3 0.00 0.04 0.00 -0.04 1.46 1.47 2d9oA18 LYS 191 HD2 0.01 0.03 0.01 -0.04 1.69 1.71 2d9oA18 LYS 191 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 2d9oA18 LYS 191 HE2 0.00 0.02 0.01 -0.04 2.99 2.99 2d9oA18 LYS 191 HE3 0.00 0.04 0.02 -0.04 2.99 3.01 2d9oA18 ASP 192 H -0.01 0.08 -0.15 -0.55 8.40 7.77 2d9oA18 ASP 192 HA -0.02 0.14 0.43 -0.75 4.63 4.43 2d9oA18 ASP 192 HB2 -0.02 -0.06 0.09 -0.04 2.71 2.67 2d9oA18 ASP 192 HB3 -0.02 0.08 -0.05 -0.04 2.70 2.67 2d9oA18 VAL 193 H -0.02 0.02 -0.17 -0.55 8.24 7.52 2d9oA18 VAL 193 HA -0.01 0.09 0.33 -0.75 4.13 3.79 2d9oA18 VAL 193 HB 0.00 -0.16 0.16 -0.04 2.12 2.07 2d9oA18 VAL 193 HG13 0.06 0.05 -0.09 -0.04 0.97 0.95 2d9oA18 VAL 193 HG23 -0.05 0.02 0.03 -0.04 0.95 0.91 2d9oA18 LEU 194 H -0.03 0.44 -0.37 -0.55 8.37 7.86 2d9oA18 LEU 194 HA -0.04 0.09 0.46 -0.75 4.35 4.10 2d9oA18 LEU 194 HB2 -0.05 0.08 0.04 -0.04 1.64 1.67 2d9oA18 LEU 194 HB3 -0.05 0.01 -0.10 -0.04 1.64 1.46 2d9oA18 LEU 194 HG -0.22 -0.03 -0.07 -0.04 1.64 1.28 2d9oA18 LEU 194 HD13 -0.30 -0.00 -0.22 -0.04 0.93 0.37 2d9oA18 LEU 194 HD23 -0.43 0.01 -0.13 -0.04 0.89 0.30 2d9oA18 LEU 195 H -0.02 0.55 -0.03 -0.55 8.37 8.31 2d9oA18 LEU 195 HA -0.04 0.02 0.40 -0.75 4.35 3.97 2d9oA18 LEU 195 HB2 -0.02 0.15 0.18 -0.04 1.64 1.90 2d9oA18 LEU 195 HB3 -0.02 0.00 0.17 -0.04 1.64 1.75 2d9oA18 LEU 195 HG -0.04 -0.04 -0.01 -0.04 1.64 1.50 2d9oA18 LEU 195 HD13 -0.05 0.00 0.05 -0.04 0.93 0.89 2d9oA18 LEU 195 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.80 2d9oA18 ARG 196 H -0.01 0.69 -0.21 -0.55 8.46 8.38 2d9oA18 ARG 196 HA -0.02 0.03 0.56 -0.75 4.34 4.16 2d9oA18 ARG 196 HB2 -0.02 -0.02 0.01 -0.04 1.90 1.83 2d9oA18 ARG 196 HB3 -0.02 -0.02 0.04 -0.04 1.80 1.76 2d9oA18 ARG 196 HG2 -0.00 0.11 0.15 -0.04 1.67 1.88 2d9oA18 ARG 196 HG3 0.01 0.09 -0.05 -0.04 1.67 1.67 2d9oA18 ARG 196 HD2 -0.01 -0.00 -0.05 -0.04 3.22 3.11 2d9oA18 ARG 196 HD3 -0.01 -0.09 -0.11 -0.04 3.22 2.96 2d9oA18 LEU 197 H 0.02 0.46 -0.09 -0.55 8.37 8.22 2d9oA18 LEU 197 HA 0.10 0.00 0.36 -0.75 4.35 4.06 2d9oA18 LEU 197 HB2 0.04 0.04 0.22 -0.04 1.64 1.90 2d9oA18 LEU 197 HB3 0.09 -0.01 0.02 -0.04 1.64 1.69 2d9oA18 LEU 197 HG 0.05 0.11 0.15 -0.04 1.64 1.91 2d9oA18 LEU 197 HD13 0.09 -0.06 -0.06 -0.04 0.93 0.87 2d9oA18 LEU 197 HD23 0.09 -0.01 0.07 -0.04 0.89 0.99 2d9oA18 LEU 198 H 0.05 0.26 -0.62 -0.55 8.37 7.51 2d9oA18 LEU 198 HA 0.31 0.15 0.77 -0.75 4.35 4.83 2d9oA18 LEU 198 HB2 -0.07 0.02 0.03 -0.04 1.64 1.57 2d9oA18 LEU 198 HB3 0.03 -0.06 -0.05 -0.04 1.64 1.53 2d9oA18 LEU 198 HG 0.06 0.10 -0.09 -0.04 1.64 1.68 2d9oA18 LEU 198 HD13 0.06 -0.05 -0.18 -0.04 0.93 0.72 2d9oA18 LEU 198 HD23 0.19 0.00 -0.15 -0.04 0.89 0.90 2d9oA18 GLN 199 H -0.03 0.48 0.01 -0.55 8.47 8.38 2d9oA18 GLN 199 HA -0.11 0.15 0.33 -0.75 4.36 3.97 2d9oA18 GLN 199 HB2 -0.04 -0.00 0.36 -0.04 2.15 2.43 2d9oA18 GLN 199 HB3 -0.05 -0.06 -0.04 -0.04 2.02 1.83 2d9oA18 GLN 199 HG2 -0.09 -0.02 0.20 -0.04 2.40 2.45 2d9oA18 GLN 199 HG3 -0.05 -0.10 -0.03 -0.04 2.39 2.17 2d9oA18 GLN 199 HE21 -0.05 0.00 -0.00 -0.04 6.97 6.88 2d9oA18 GLN 199 HE22 -0.05 -0.01 -0.00 -0.04 7.69 7.59 2d9oA18 LYS 200 H -0.04 0.43 -0.09 -0.55 8.42 8.16 2d9oA18 LYS 200 HA -0.11 -0.05 0.25 -0.75 4.32 3.66 2d9oA18 LYS 200 HB2 -0.25 -0.06 0.03 -0.04 1.87 1.55 2d9oA18 LYS 200 HB3 -0.13 0.02 0.06 -0.04 1.79 1.70 2d9oA18 LYS 200 HG2 -0.15 0.14 -0.23 -0.04 1.46 1.17 2d9oA18 LYS 200 HG3 -1.18 0.04 -0.40 -0.04 1.46 -0.11 2d9oA18 LYS 200 HD2 -0.75 -0.01 -0.07 -0.04 1.69 0.83 2d9oA18 LYS 200 HD3 -0.34 -0.07 -0.06 -0.04 1.68 1.17 2d9oA18 LYS 200 HE2 -0.05 -0.08 -0.03 -0.04 2.99 2.80 2d9oA18 LYS 200 HE3 -0.05 0.06 -0.07 -0.04 2.99 2.89 2d9oA18 TYR 201 H 0.09 0.26 -1.03 -0.55 8.29 7.05 2d9oA18 TYR 201 HA 0.05 0.04 0.74 -0.75 4.56 4.63 2d9oA18 TYR 201 HB2 0.15 0.15 0.21 -0.04 3.06 3.54 2d9oA18 TYR 201 HB3 0.14 -0.08 0.06 -0.04 2.98 3.06 2d9oA18 TYR 201 HD2 0.06 0.05 0.04 -0.04 7.15 7.26 2d9oA18 TYR 201 HE2 0.04 0.04 0.04 -0.04 6.85 6.93 2d9oA18 GLY 202 H 0.12 0.70 0.23 -0.55 8.43 8.93 2d9oA18 GLY 202 HA2 0.04 0.10 0.84 -0.51 4.01 4.48 2d9oA18 GLY 202 HA3 0.09 -0.15 0.25 -0.51 4.01 3.69 2d9oA18 GLU 203 H -0.05 0.08 0.13 -0.55 8.60 8.22 2d9oA18 GLU 203 HA -0.11 0.06 0.41 -0.75 4.29 3.89 2d9oA18 GLU 203 HB2 -0.04 0.05 0.09 -0.04 2.09 2.15 2d9oA18 GLU 203 HB3 -0.04 -0.08 0.14 -0.04 1.99 1.96 2d9oA18 GLU 203 HG2 -0.03 -0.01 -0.11 -0.04 2.34 2.14 2d9oA18 GLU 203 HG3 -0.07 0.05 -0.50 -0.04 2.34 1.79 2d9oA18 VAL 204 H -0.16 0.14 0.15 -0.55 8.24 7.82 2d9oA18 VAL 204 HA -0.31 0.13 0.55 -0.75 4.13 3.74 2d9oA18 VAL 204 HB -0.12 -0.02 0.17 -0.04 2.12 2.11 2d9oA18 VAL 204 HG13 -0.07 -0.01 -0.29 -0.04 0.97 0.56 2d9oA18 VAL 204 HG23 -0.30 0.04 -0.07 -0.04 0.95 0.58 2d9oA18 LEU 205 H -0.08 0.39 0.20 -0.55 8.37 8.34 2d9oA18 LEU 205 HA -0.03 0.00 0.35 -0.75 4.35 3.92 2d9oA18 LEU 205 HB2 0.01 0.02 0.09 -0.04 1.64 1.71 2d9oA18 LEU 205 HB3 0.00 -0.05 0.00 -0.04 1.64 1.55 2d9oA18 LEU 205 HG 0.00 0.05 -0.33 -0.04 1.64 1.32 2d9oA18 LEU 205 HD13 0.03 0.04 -0.00 -0.04 0.93 0.95 2d9oA18 LEU 205 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.74 2d9oA18 ASN 206 H -0.00 0.36 0.09 -0.55 8.53 8.43 2d9oA18 ASN 206 HA -0.00 0.17 0.83 -0.75 4.76 5.01 2d9oA18 ASN 206 HB2 0.01 0.00 -0.15 -0.04 2.88 2.70 2d9oA18 ASN 206 HB3 0.01 -0.03 0.05 -0.04 2.79 2.78 2d9oA18 ASN 206 HD21 0.01 -0.02 -0.45 -0.04 7.03 6.53 2d9oA18 ASN 206 HD22 0.01 0.00 -0.13 -0.04 7.74 7.59 2d9oA18 LEU 207 H 0.00 0.23 0.07 -0.55 8.37 8.12 2d9oA18 LEU 207 HA 0.02 0.16 1.14 -0.75 4.35 4.92 2d9oA18 LEU 207 HB2 -0.01 -0.01 -0.06 -0.04 1.64 1.52 2d9oA18 LEU 207 HB3 -0.00 -0.01 0.14 -0.04 1.64 1.73 2d9oA18 LEU 207 HG 0.03 0.01 -0.32 -0.04 1.64 1.33 2d9oA18 LEU 207 HD13 0.04 0.05 -0.13 -0.04 0.93 0.84 2d9oA18 LEU 207 HD23 0.00 -0.03 -0.05 -0.04 0.89 0.77 2d9oA18 VAL 208 H 0.03 0.62 0.33 -0.55 8.24 8.68 2d9oA18 VAL 208 HA 0.03 0.15 0.93 -0.75 4.13 4.48 2d9oA18 VAL 208 HB 0.02 0.05 0.07 -0.04 2.12 2.21 2d9oA18 VAL 208 HG13 0.02 -0.02 -0.07 -0.04 0.97 0.85 2d9oA18 VAL 208 HG23 0.02 -0.01 -0.14 -0.04 0.95 0.77 2d9oA18 LEU 209 H 0.04 0.22 0.18 -0.55 8.37 8.26 2d9oA18 LEU 209 HA 0.08 0.08 1.01 -0.75 4.35 4.76 2d9oA18 LEU 209 HB2 0.08 -0.04 0.01 -0.04 1.64 1.64 2d9oA18 LEU 209 HB3 0.13 0.13 -0.09 -0.04 1.64 1.77 2d9oA18 LEU 209 HG 0.23 0.06 -0.06 -0.04 1.64 1.82 2d9oA18 LEU 209 HD13 0.07 0.03 -0.48 -0.04 0.93 0.51 2d9oA18 LEU 209 HD23 0.18 -0.01 -0.16 -0.04 0.89 0.86 2d9oA18 SER 210 H -0.00 0.45 0.28 -0.55 8.46 8.65 2d9oA18 SER 210 HA -0.01 -0.08 0.45 -0.75 4.49 4.09 2d9oA18 SER 210 HB2 -0.07 -0.01 0.04 -0.04 3.95 3.87 2d9oA18 SER 210 HB3 -0.08 0.37 0.19 -0.04 3.93 4.37 2d9oA18 SER 211 H 0.00 0.07 0.23 -0.55 8.46 8.22 2d9oA18 SER 211 HA 0.02 0.14 0.46 -0.75 4.49 4.36 2d9oA18 SER 211 HB2 0.02 0.04 0.10 -0.04 3.95 4.06 2d9oA18 SER 211 HB3 0.01 -0.10 0.17 -0.04 3.93 3.96 2d9oA18 LYS 212 H -0.00 -0.00 0.04 -0.55 8.42 7.90 2d9oA18 LYS 212 HA -0.00 0.07 0.36 -0.75 4.32 3.99 2d9oA18 LYS 212 HB2 -0.01 -0.05 0.14 -0.04 1.87 1.90 2d9oA18 LYS 212 HB3 -0.02 -0.01 0.05 -0.04 1.79 1.77 2d9oA18 LYS 212 HG2 -0.01 0.06 -0.00 -0.04 1.46 1.47 2d9oA18 LYS 212 HG3 -0.01 -0.02 0.03 -0.04 1.46 1.43 2d9oA18 LYS 212 HD2 -0.01 0.01 -0.04 -0.04 1.69 1.60 2d9oA18 LYS 212 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 2d9oA18 LYS 212 HE2 -0.01 -0.04 0.02 -0.04 2.99 2.92 2d9oA18 LYS 212 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.94 2d9oA18 LYS 213 H -0.03 -0.05 -0.25 -0.55 8.42 7.53 2d9oA18 LYS 213 HA -0.04 0.26 0.80 -0.75 4.32 4.59 2d9oA18 LYS 213 HB2 -0.08 -0.06 0.10 -0.04 1.87 1.79 2d9oA18 LYS 213 HB3 -0.06 0.07 0.01 -0.04 1.79 1.77 2d9oA18 LYS 213 HG2 -0.04 0.03 -0.03 -0.04 1.46 1.38 2d9oA18 LYS 213 HG3 -0.03 -0.02 -0.19 -0.04 1.46 1.18 2d9oA18 LYS 213 HD2 -0.03 -0.15 0.02 -0.04 1.69 1.49 2d9oA18 LYS 213 HD3 -0.05 0.02 0.02 -0.04 1.68 1.62 2d9oA18 LYS 213 HE2 -0.03 -0.03 -0.01 -0.04 2.99 2.88 2d9oA18 LYS 213 HE3 -0.04 0.04 -0.02 -0.04 2.99 2.93 2d9oA18 PRO 214 HA -0.01 0.07 0.45 -0.51 4.44 4.44 2d9oA18 PRO 214 HB2 0.05 0.23 0.03 -0.04 2.28 2.55 2d9oA18 PRO 214 HB3 0.04 -0.06 -0.05 -0.04 2.02 1.90 2d9oA18 PRO 214 HG2 -0.00 -0.05 0.17 -0.04 2.03 2.11 2d9oA18 PRO 214 HG3 0.01 0.07 0.12 -0.04 2.03 2.20 2d9oA18 PRO 214 HD2 -0.02 -0.02 0.30 -0.04 3.68 3.89 2d9oA18 PRO 214 HD3 -0.01 0.42 0.07 -0.04 3.65 4.09 2d9oA18 GLY 215 H -0.12 0.13 0.21 -0.55 8.43 8.10 2d9oA18 GLY 215 HA2 -0.67 0.06 0.41 -0.51 4.01 3.30 2d9oA18 GLY 215 HA3 -0.44 0.23 0.92 -0.51 4.01 4.21 2d9oA18 THR 216 H -0.41 0.30 0.07 -0.55 8.28 7.69 2d9oA18 THR 216 HA -0.77 0.25 1.14 -0.75 4.39 4.27 2d9oA18 THR 216 HB -0.22 0.02 0.10 -0.04 4.32 4.18 2d9oA18 THR 216 HG23 -0.26 -0.01 -0.11 -0.04 1.22 0.80 2d9oA18 ALA 217 H -0.22 0.79 0.46 -0.55 8.40 8.88 2d9oA18 ALA 217 HA -0.00 -0.11 0.70 -0.75 4.34 4.17 2d9oA18 ALA 217 HB3 0.31 0.06 0.04 -0.04 1.41 1.78 2d9oA18 VAL 218 H 0.05 0.76 0.33 -0.55 8.24 8.83 2d9oA18 VAL 218 HA 0.00 0.07 1.08 -0.75 4.13 4.53 2d9oA18 VAL 218 HB 0.01 -0.10 0.05 -0.04 2.12 2.03 2d9oA18 VAL 218 HG13 -0.00 0.02 -0.08 -0.04 0.97 0.87 2d9oA18 VAL 218 HG23 -0.02 -0.03 -0.30 -0.04 0.95 0.56 2d9oA18 VAL 219 H 0.01 0.55 0.29 -0.55 8.24 8.54 2d9oA18 VAL 219 HA 0.05 0.12 1.13 -0.75 4.13 4.68 2d9oA18 VAL 219 HB 0.09 -0.02 -0.09 -0.04 2.12 2.05 2d9oA18 VAL 219 HG13 0.18 0.01 -0.10 -0.04 0.97 1.02 2d9oA18 VAL 219 HG23 0.08 0.01 -0.19 -0.04 0.95 0.81 2d9oA18 GLU 220 H 0.05 0.54 0.27 -0.55 8.60 8.91 2d9oA18 GLU 220 HA 0.10 0.12 0.99 -0.75 4.29 4.74 2d9oA18 GLU 220 HB2 0.04 0.00 0.04 -0.04 2.09 2.13 2d9oA18 GLU 220 HB3 0.03 -0.17 0.33 -0.04 1.99 2.14 2d9oA18 GLU 220 HG2 0.05 0.06 -0.13 -0.04 2.34 2.27 2d9oA18 GLU 220 HG3 0.06 0.04 -0.06 -0.04 2.34 2.34 2d9oA18 PHE 221 H 0.32 0.29 -0.00 -0.55 8.34 8.39 2d9oA18 PHE 221 HA -0.01 0.17 0.56 -0.75 4.62 4.59 2d9oA18 PHE 221 HB2 -0.03 0.21 0.06 -0.04 3.15 3.35 2d9oA18 PHE 221 HB3 0.01 -0.19 0.14 -0.04 3.06 2.98 2d9oA18 PHE 221 HD2 -0.04 -0.14 -0.26 -0.04 7.28 6.80 2d9oA18 PHE 221 HE2 -0.05 0.01 -0.19 -0.04 7.38 7.11 2d9oA18 PHE 221 HZ -0.07 0.03 -0.07 -0.04 7.32 7.16 2d9oA18 ALA 222 H 0.13 0.11 0.20 -0.55 8.40 8.29 2d9oA18 ALA 222 HA 0.06 0.19 0.83 -0.75 4.34 4.67 2d9oA18 ALA 222 HB3 0.03 -0.00 0.10 -0.04 1.41 1.50 2d9oA18 THR 223 H 0.18 0.04 0.17 -0.55 8.28 8.12 2d9oA18 THR 223 HA 0.10 0.28 0.83 -0.75 4.39 4.84 2d9oA18 THR 223 HB 0.09 -0.10 0.13 -0.04 4.32 4.39 2d9oA18 THR 223 HG23 0.06 0.11 -0.13 -0.04 1.22 1.22 2d9oA18 VAL 224 H 0.09 0.20 0.16 -0.55 8.24 8.14 2d9oA18 VAL 224 HA 0.20 0.20 0.54 -0.75 4.13 4.32 2d9oA18 VAL 224 HB 0.07 -0.06 0.17 -0.04 2.12 2.26 2d9oA18 VAL 224 HG13 0.06 0.03 -0.08 -0.04 0.97 0.93 2d9oA18 VAL 224 HG23 0.08 0.04 0.03 -0.04 0.95 1.06 2d9oA18 LYS 225 H 0.08 0.11 0.06 -0.55 8.42 8.12 2d9oA18 LYS 225 HA 0.08 0.10 0.35 -0.75 4.32 4.09 2d9oA18 LYS 225 HB2 0.06 0.06 0.13 -0.04 1.87 2.08 2d9oA18 LYS 225 HB3 0.08 -0.10 0.11 -0.04 1.79 1.84 2d9oA18 LYS 225 HG2 0.07 0.01 -0.05 -0.04 1.46 1.45 2d9oA18 LYS 225 HG3 0.06 0.04 0.00 -0.04 1.46 1.52 2d9oA18 LYS 225 HD2 0.09 -0.09 -0.05 -0.04 1.69 1.60 2d9oA18 LYS 225 HD3 0.12 0.03 -0.56 -0.04 1.68 1.23 2d9oA18 LYS 225 HE2 0.09 0.09 -0.02 -0.04 2.99 3.11 2d9oA18 LYS 225 HE3 0.07 -0.00 -0.04 -0.04 2.99 2.98 2d9oA18 ALA 226 H 0.14 0.02 -0.31 -0.55 8.40 7.71 2d9oA18 ALA 226 HA 0.19 0.11 0.30 -0.75 4.34 4.20 2d9oA18 ALA 226 HB3 0.30 0.05 -0.04 -0.04 1.41 1.68 2d9oA18 ALA 227 H 0.13 0.22 -0.27 -0.55 8.40 7.94 2d9oA18 ALA 227 HA -1.01 -0.01 0.37 -0.75 4.34 2.93 2d9oA18 ALA 227 HB3 -0.27 0.04 0.16 -0.04 1.41 1.30 2d9oA18 GLU 228 H 0.21 0.62 -0.01 -0.55 8.60 8.88 2d9oA18 GLU 228 HA 0.43 0.04 0.35 -0.75 4.29 4.36 2d9oA18 GLU 228 HB2 0.09 0.10 0.13 -0.04 2.09 2.38 2d9oA18 GLU 228 HB3 0.08 -0.02 0.02 -0.04 1.99 2.03 2d9oA18 GLU 228 HG2 0.00 0.02 0.05 -0.04 2.34 2.37 2d9oA18 GLU 228 HG3 0.16 0.06 -0.02 -0.04 2.34 2.49 2d9oA18 LEU 229 H 0.07 0.49 -0.23 -0.55 8.37 8.15 2d9oA18 LEU 229 HA 0.01 -0.02 0.50 -0.75 4.35 4.08 2d9oA18 LEU 229 HB2 0.13 0.16 0.20 -0.04 1.64 2.08 2d9oA18 LEU 229 HB3 0.16 -0.05 0.07 -0.04 1.64 1.78 2d9oA18 LEU 229 HG 0.09 0.19 0.07 -0.04 1.64 1.95 2d9oA18 LEU 229 HD13 0.15 -0.02 -0.03 -0.04 0.93 0.99 2d9oA18 LEU 229 HD23 0.08 -0.02 0.02 -0.04 0.89 0.92 2d9oA18 ALA 230 H -0.11 0.72 0.04 -0.55 8.40 8.50 2d9oA18 ALA 230 HA -0.96 -0.05 0.47 -0.75 4.34 3.05 2d9oA18 ALA 230 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 2d9oA18 VAL 231 H -0.16 0.50 -0.35 -0.55 8.24 7.68 2d9oA18 VAL 231 HA -0.17 0.03 0.53 -0.75 4.13 3.78 2d9oA18 VAL 231 HB 0.22 0.05 0.06 -0.04 2.12 2.41 2d9oA18 VAL 231 HG13 0.16 -0.02 0.04 -0.04 0.97 1.10 2d9oA18 VAL 231 HG23 -0.72 -0.08 -0.16 -0.04 0.95 -0.05 2d9oA18 GLN 232 H -0.08 0.14 -0.39 -0.55 8.47 7.59 2d9oA18 GLN 232 HA 0.01 0.16 0.90 -0.75 4.36 4.68 2d9oA18 GLN 232 HB2 0.01 0.07 0.24 -0.04 2.15 2.43 2d9oA18 GLN 232 HB3 0.01 -0.07 0.03 -0.04 2.02 1.95 2d9oA18 GLN 232 HG2 0.06 0.02 -0.13 -0.04 2.40 2.32 2d9oA18 GLN 232 HG3 0.03 -0.10 -0.01 -0.04 2.39 2.28 2d9oA18 GLN 232 HE21 0.02 -0.04 -0.01 -0.04 6.97 6.89 2d9oA18 GLN 232 HE22 0.02 -0.04 -0.00 -0.04 7.69 7.63 2d9oA18 ASN 233 H -0.07 0.22 0.28 -0.55 8.53 8.42 2d9oA18 ASN 233 HA 0.04 -0.06 0.36 -0.75 4.76 4.35 2d9oA18 ASN 233 HB2 -0.20 0.16 0.18 -0.04 2.88 2.97 2d9oA18 ASN 233 HB3 0.30 -0.06 0.01 -0.04 2.79 3.00 2d9oA18 ASN 233 HD21 0.11 -0.04 0.03 -0.04 7.03 7.09 2d9oA18 ASN 233 HD22 0.16 -0.01 0.02 -0.04 7.74 7.87 2d9oA18 GLU 234 H -0.43 0.14 -0.02 -0.55 8.60 7.74 2d9oA18 GLU 234 HA 0.11 -0.14 0.41 -0.75 4.29 3.92 2d9oA18 GLU 234 HB2 -0.14 -0.00 0.17 -0.04 2.09 2.07 2d9oA18 GLU 234 HB3 -0.18 0.40 0.13 -0.04 1.99 2.29 2d9oA18 GLU 234 HG2 0.03 -0.07 -0.24 -0.04 2.34 2.02 2d9oA18 GLU 234 HG3 0.15 -0.07 0.06 -0.04 2.34 2.44 2d9oA18 VAL 235 H 0.06 -0.11 0.24 -0.55 8.24 7.87 2d9oA18 VAL 235 HA 0.01 0.36 0.91 -0.75 4.13 4.66 2d9oA18 VAL 235 HB 0.04 -0.04 -0.02 -0.04 2.12 2.06 2d9oA18 VAL 235 HG13 0.03 0.08 -0.10 -0.04 0.97 0.94 2d9oA18 VAL 235 HG23 0.05 -0.03 -0.04 -0.04 0.95 0.89 2d9oA18 GLY 236 H 0.07 0.03 0.18 -0.55 8.43 8.15 2d9oA18 GLY 236 HA2 0.12 0.01 0.33 -0.51 4.01 3.96 2d9oA18 GLY 236 HA3 0.12 0.04 1.13 -0.51 4.01 4.78 2d9oA18 LEU 237 H 0.22 0.50 0.16 -0.55 8.37 8.70 2d9oA18 LEU 237 HA 0.03 0.18 0.96 -0.75 4.35 4.77 2d9oA18 LEU 237 HB2 -0.01 0.03 0.13 -0.04 1.64 1.74 2d9oA18 LEU 237 HB3 -0.06 -0.08 0.07 -0.04 1.64 1.53 2d9oA18 LEU 237 HG -0.01 -0.05 -0.23 -0.04 1.64 1.31 2d9oA18 LEU 237 HD13 -0.67 -0.00 0.07 -0.04 0.93 0.29 2d9oA18 LEU 237 HD23 -0.07 0.01 0.03 -0.04 0.89 0.81 2d9oA18 VAL 238 H 0.02 0.17 0.09 -0.55 8.24 7.97 2d9oA18 VAL 238 HA 0.03 0.12 0.26 -0.75 4.13 3.78 2d9oA18 VAL 238 HB 0.01 0.04 0.10 -0.04 2.12 2.23 2d9oA18 VAL 238 HG13 -0.00 -0.05 0.06 -0.04 0.97 0.94 2d9oA18 VAL 238 HG23 0.01 0.02 -0.12 -0.04 0.95 0.82 2d9oA18 ASP 239 H 0.00 -0.03 -0.32 -0.55 8.40 7.51 2d9oA18 ASP 239 HA 0.02 0.09 0.43 -0.75 4.63 4.42 2d9oA18 ASP 239 HB2 -0.01 -0.02 0.05 -0.04 2.71 2.70 2d9oA18 ASP 239 HB3 -0.02 -0.06 0.03 -0.04 2.70 2.61 2d9oA18 ASN 240 H 0.05 -0.05 -0.31 -0.55 8.53 7.68 2d9oA18 ASN 240 HA 0.11 0.24 0.84 -0.75 4.76 5.19 2d9oA18 ASN 240 HB2 0.13 -0.10 0.08 -0.04 2.88 2.94 2d9oA18 ASN 240 HB3 0.31 -0.02 0.04 -0.04 2.79 3.08 2d9oA18 ASN 240 HD21 0.23 -0.04 -0.06 -0.04 7.03 7.11 2d9oA18 ASN 240 HD22 0.14 -0.02 -0.14 -0.04 7.74 7.68 2d9oA18 PRO 241 HA 0.09 -0.08 0.35 -0.51 4.44 4.29 2d9oA18 PRO 241 HB2 0.05 0.12 0.12 -0.04 2.28 2.53 2d9oA18 PRO 241 HB3 0.05 -0.03 0.01 -0.04 2.02 2.00 2d9oA18 PRO 241 HG2 0.06 -0.01 0.11 -0.04 2.03 2.15 2d9oA18 PRO 241 HG3 0.05 0.01 0.05 -0.04 2.03 2.10 2d9oA18 PRO 241 HD2 0.08 0.03 0.12 -0.04 3.68 3.87 2d9oA18 PRO 241 HD3 0.06 0.28 -0.17 -0.04 3.65 3.78 2d9oA18 LEU 242 H 0.09 -0.08 0.53 -0.55 8.37 8.37 2d9oA18 LEU 242 HA 0.04 -0.08 0.36 -0.75 4.35 3.91 2d9oA18 LEU 242 HB2 -0.06 0.18 -0.01 -0.04 1.64 1.72 2d9oA18 LEU 242 HB3 -0.08 -0.05 -0.12 -0.04 1.64 1.36 2d9oA18 LEU 242 HG -0.46 -0.06 0.16 -0.04 1.64 1.24 2d9oA18 LEU 242 HD13 -0.41 -0.03 -0.10 -0.04 0.93 0.34 2d9oA18 LEU 242 HD23 -0.81 -0.00 -0.09 -0.04 0.89 -0.06 2d9oA18 LYS 243 H 0.09 0.45 0.30 -0.55 8.42 8.69 2d9oA18 LYS 243 HA 0.02 0.24 1.02 -0.75 4.32 4.85 2d9oA18 LYS 243 HB2 0.04 0.01 0.14 -0.04 1.87 2.03 2d9oA18 LYS 243 HB3 0.02 -0.12 0.29 -0.04 1.79 1.93 2d9oA18 LYS 243 HG2 0.02 0.08 0.06 -0.04 1.46 1.58 2d9oA18 LYS 243 HG3 0.02 -0.09 0.01 -0.04 1.46 1.36 2d9oA18 LYS 243 HD2 0.01 -0.10 -0.14 -0.04 1.69 1.42 2d9oA18 LYS 243 HD3 0.01 0.10 -0.43 -0.04 1.68 1.32 2d9oA18 LYS 243 HE2 0.03 0.09 -0.01 -0.04 2.99 3.06 2d9oA18 LYS 243 HE3 0.02 -0.05 -0.02 -0.04 2.99 2.90 2d9oA18 ILE 244 H -0.02 0.36 0.03 -0.55 8.25 8.07 2d9oA18 ILE 244 HA -0.07 0.06 0.68 -0.75 4.18 4.10 2d9oA18 ILE 244 HB -0.11 0.12 0.22 -0.04 1.89 2.08 2d9oA18 ILE 244 HG12 -0.08 -0.15 -0.14 -0.04 1.49 1.08 2d9oA18 ILE 244 HG13 -0.05 0.01 -0.11 -0.04 1.21 1.02 2d9oA18 ILE 244 HG23 -0.33 -0.04 -0.21 -0.04 0.93 0.31 2d9oA18 ILE 244 HD13 -0.11 -0.02 -0.07 -0.04 0.88 0.63 2d9oA18 SER 245 H -0.07 0.71 0.48 -0.55 8.46 9.04 2d9oA18 SER 245 HA 0.05 0.13 0.88 -0.75 4.49 4.80 2d9oA18 SER 245 HB2 -0.02 0.00 0.13 -0.04 3.95 4.02 2d9oA18 SER 245 HB3 0.02 -0.00 -0.08 -0.04 3.93 3.83 2d9oA18 TRP 246 H 0.29 0.20 0.11 -0.55 7.97 8.02 2d9oA18 TRP 246 HA -0.06 0.02 0.50 -0.75 4.62 4.34 2d9oA18 TRP 246 HB2 -0.04 -0.01 0.13 -0.04 3.23 3.27 2d9oA18 TRP 246 HB3 -0.04 -0.01 -0.14 -0.04 3.23 2.99 2d9oA18 TRP 246 HD1 -0.06 0.05 0.04 -0.04 7.22 7.22 2d9oA18 TRP 246 HE1 -0.09 0.06 -0.04 -0.04 10.20 10.08 2d9oA18 TRP 246 HE3 -0.06 0.08 -0.26 -0.04 7.59 7.31 2d9oA18 TRP 246 HZ2 -0.13 -0.06 -0.26 -0.04 7.44 6.95 2d9oA18 TRP 246 HZ3 -0.07 0.07 0.02 -0.04 7.13 7.11 2d9oA18 TRP 246 HH2 -0.12 -0.11 0.02 -0.04 7.19 6.94 2d9oA18 LEU 247 H -0.01 0.13 0.30 -0.55 8.37 8.25 2d9oA18 LEU 247 HA 0.04 0.04 0.34 -0.75 4.35 4.02 2d9oA18 LEU 247 HB2 -0.01 -0.01 -0.01 -0.04 1.64 1.57 2d9oA18 LEU 247 HB3 0.01 0.07 -0.05 -0.04 1.64 1.62 2d9oA18 LEU 247 HG 0.03 0.02 -0.37 -0.04 1.64 1.28 2d9oA18 LEU 247 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.85 2d9oA18 LEU 247 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.73 2d9oA18 GLU 248 H 0.17 0.33 -0.09 -0.55 8.60 8.47 2d9oA18 GLU 248 HA 0.10 0.04 0.32 -0.75 4.29 3.98 2d9oA18 GLU 248 HB2 0.05 -0.08 0.10 -0.04 2.09 2.12 2d9oA18 GLU 248 HB3 0.05 0.20 -0.19 -0.04 1.99 2.01 2d9oA18 GLU 248 HG2 0.05 -0.06 -0.19 -0.04 2.34 2.10 2d9oA18 GLU 248 HG3 0.08 0.07 -0.26 -0.04 2.34 2.19 2d9oA18 GLY 249 H 0.05 0.08 0.07 -0.55 8.43 8.08 2d9oA18 GLY 249 HA2 0.02 0.05 0.28 -0.51 4.01 3.85 2d9oA18 GLY 249 HA3 0.10 0.14 0.54 -0.51 4.01 4.28 2d9oA18 GLN 250 H -0.09 0.01 0.02 -0.55 8.47 7.86 2d9oA18 GLN 250 HA -0.89 0.22 0.69 -0.75 4.36 3.62 2d9oA18 GLN 250 HB2 -0.22 -0.10 0.01 -0.04 2.15 1.80 2d9oA18 GLN 250 HB3 -0.46 0.12 -0.06 -0.04 2.02 1.58 2d9oA18 GLN 250 HG2 -1.12 0.06 -0.09 -0.04 2.40 1.20 2d9oA18 GLN 250 HG3 -0.11 -0.04 -0.17 -0.04 2.39 2.03 2d9oA18 GLN 250 HE21 -0.01 0.02 -0.04 -0.04 6.97 6.91 2d9oA18 GLN 250 HE22 -0.06 0.00 0.00 -0.04 7.69 7.60 2d9oA18 PRO 251 HA -0.17 0.02 0.44 -0.51 4.44 4.23 2d9oA18 PRO 251 HB2 -0.16 0.05 -0.02 -0.04 2.28 2.11 2d9oA18 PRO 251 HB3 -0.18 -0.03 0.08 -0.04 2.02 1.85 2d9oA18 PRO 251 HG2 -0.35 0.04 0.13 -0.04 2.03 1.80 2d9oA18 PRO 251 HG3 -0.36 0.02 0.08 -0.04 2.03 1.72 2d9oA18 PRO 251 HD2 -1.01 0.09 0.18 -0.04 3.68 2.90 2d9oA18 PRO 251 HD3 -1.14 0.17 0.18 -0.04 3.65 2.82 2d9oA18 GLN 252 H -0.10 0.14 0.22 -0.55 8.47 8.18 2d9oA18 GLN 252 HA -0.10 0.20 0.86 -0.75 4.36 4.56 2d9oA18 GLN 252 HB2 -0.06 0.01 0.05 -0.04 2.15 2.12 2d9oA18 GLN 252 HB3 -0.08 0.07 -0.01 -0.04 2.02 1.95 2d9oA18 GLN 252 HG2 -0.05 -0.06 -0.31 -0.04 2.40 1.94 2d9oA18 GLN 252 HG3 -0.04 0.03 -0.11 -0.04 2.39 2.23 2d9oA18 GLN 252 HE21 -0.03 -0.02 -0.03 -0.04 6.97 6.84 2d9oA18 GLN 252 HE22 -0.03 -0.04 0.02 -0.04 7.69 7.59 2d9oA18 ASP 253 H -0.06 0.18 0.10 -0.55 8.40 8.07 2d9oA18 ASP 253 HA -0.04 0.06 0.41 -0.75 4.63 4.30 2d9oA18 ASP 253 HB2 -0.03 0.02 0.23 -0.04 2.71 2.88 2d9oA18 ASP 253 HB3 -0.03 -0.01 0.11 -0.04 2.70 2.73 2d9oA18 ALA 254 H -0.03 0.48 0.29 -0.55 8.40 8.59 2d9oA18 ALA 254 HA -0.02 0.02 0.64 -0.75 4.34 4.23 2d9oA18 ALA 254 HB3 -0.02 0.02 -0.13 -0.04 1.41 1.23 2d9oA18 SER 255 H -0.01 0.12 0.10 -0.55 8.46 8.13 2d9oA18 SER 255 HA -0.01 0.10 0.53 -0.75 4.49 4.36 2d9oA18 SER 255 HB2 -0.01 -0.02 0.09 -0.04 3.95 3.97 2d9oA18 SER 255 HB3 -0.01 0.01 0.11 -0.04 3.93 4.01 2d9oA18 GLY 256 H -0.01 0.03 0.05 -0.55 8.43 7.95 2d9oA18 GLY 256 HA2 -0.01 -0.01 0.21 -0.51 4.01 3.70 2d9oA18 GLY 256 HA3 -0.00 0.28 0.91 -0.51 4.01 4.69 2d9oA18 PRO 257 HA -0.00 0.02 0.48 -0.51 4.44 4.42 2d9oA18 PRO 257 HB2 0.00 0.03 -0.03 -0.04 2.28 2.24 2d9oA18 PRO 257 HB3 -0.00 0.01 0.09 -0.04 2.02 2.08 2d9oA18 PRO 257 HG2 0.00 0.04 0.13 -0.04 2.03 2.16 2d9oA18 PRO 257 HG3 0.00 0.03 0.09 -0.04 2.03 2.11 2d9oA18 PRO 257 HD2 -0.00 0.19 0.24 -0.04 3.68 4.06 2d9oA18 PRO 257 HD3 -0.00 0.10 0.17 -0.04 3.65 3.88 2d9oA18 SER 258 H -0.00 0.13 0.23 -0.55 8.46 8.27 2d9oA18 SER 258 HA -0.00 0.16 0.80 -0.75 4.49 4.70 2d9oA18 SER 258 HB2 -0.00 0.01 0.01 -0.04 3.95 3.94 2d9oA18 SER 258 HB3 -0.00 0.04 0.03 -0.04 3.93 3.96 2d9oA18 SER 259 H 0.00 0.29 0.20 -0.55 8.46 8.41 2d9oA18 SER 259 HA 0.00 0.11 0.61 -0.75 4.49 4.46 2d9oA18 SER 259 HB2 0.00 -0.09 0.09 -0.04 3.95 3.91 2d9oA18 SER 259 HB3 0.00 0.09 -0.26 -0.04 3.93 3.73 2d9oA18 GLY 260 H 0.00 0.14 0.05 -0.55 8.43 8.08 2d9oA18 GLY 260 HA2 0.00 0.05 0.17 -0.51 4.01 3.73 2d9oA18 GLY 260 HA3 0.00 0.28 0.79 -0.51 4.01 4.56