============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. HIS 4 0.900 -5.495 4.657 7.392 -99.200 -91.000 PHE 7 1.000 -4.604 -4.260 5.428 -99.200 -91.000 HIS 10 0.900 -5.405 -7.733 14.808 -99.200 -91.000 TRP 12 1.040 -11.186 -13.219 19.218 -99.200 -91.000 TRP6 12 1.020 -11.051 -13.253 21.582 -99.200 -91.000 PHE 18 1.000 3.095 -9.754 16.856 -99.200 -91.000 HIS 24 0.900 0.642 0.787 21.147 -99.200 -91.000 TRP 34 1.040 -5.829 1.256 8.429 -99.200 -91.000 TRP6 34 1.020 -8.055 1.482 7.652 -99.200 -91.000 TYR 35 0.840 -4.071 -1.613 16.330 -99.200 -91.000 PHE 38 1.000 -8.154 -3.126 8.811 -99.200 -91.000 PHE 59 1.000 4.081 -1.477 1.133 -99.200 -91.000 HIS 67 0.900 -4.669 -17.598 19.750 -99.200 -91.000 PHE 68 1.000 -5.183 -15.605 9.527 -99.200 -91.000 PHE 69 1.000 -2.238 -20.555 9.786 -99.200 -91.000 TRP 73 1.040 -9.171 -17.234 8.363 -99.200 -91.000 TRP6 73 1.020 -10.810 -15.634 8.924 -99.200 -91.000 PHE 82 1.000 -0.149 -14.660 3.036 -99.200 -91.000 TRP 96 1.040 5.041 -17.827 8.650 -99.200 -91.000 TRP6 96 1.020 3.254 -19.357 8.432 -99.200 -91.000 HIS 97 0.900 3.352 -13.899 17.807 -99.200 -91.000 PHE 107 1.000 -6.634 -25.683 8.418 -99.200 -91.000 PHE 117 1.000 9.064 -8.916 7.622 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h16A1 ALA 163 HA -0.02 -0.03 0.17 -0.75 4.34 3.71 3h16A1 ALA 163 HB3 -0.02 -0.02 -0.01 -0.04 1.41 1.33 3h16A1 PRO 164 HA -0.06 0.11 0.49 -0.51 4.44 4.46 3h16A1 PRO 164 HB2 0.01 0.06 -0.47 -0.04 2.28 1.84 3h16A1 PRO 164 HB3 -0.00 0.05 -0.16 -0.04 2.02 1.87 3h16A1 PRO 164 HG2 -0.00 0.00 -0.02 -0.04 2.03 1.97 3h16A1 PRO 164 HG3 -0.01 0.07 -0.15 -0.04 2.03 1.89 3h16A1 PRO 164 HD2 -0.02 0.06 0.13 -0.04 3.68 3.81 3h16A1 PRO 164 HD3 -0.02 0.11 0.07 -0.04 3.65 3.77 3h16A1 PRO 165 HA -0.22 0.09 0.48 -0.51 4.44 4.28 3h16A1 PRO 165 HB2 -0.66 -0.07 0.08 -0.04 2.28 1.59 3h16A1 PRO 165 HB3 -0.27 -0.00 0.13 -0.04 2.02 1.83 3h16A1 PRO 165 HG2 -0.58 0.12 0.10 -0.04 2.03 1.63 3h16A1 PRO 165 HG3 -0.28 -0.04 0.10 -0.04 2.03 1.76 3h16A1 PRO 165 HD2 -0.12 0.11 0.29 -0.04 3.68 3.92 3h16A1 PRO 165 HD3 -0.13 0.14 0.23 -0.04 3.65 3.84 3h16A1 HIS 166 H -0.14 0.38 -0.23 -0.55 8.41 7.87 3h16A1 HIS 166 HA -0.11 0.12 0.98 -0.75 4.63 4.86 3h16A1 HIS 166 HB2 -0.10 0.14 0.05 -0.04 3.26 3.31 3h16A1 HIS 166 HB3 -0.10 -0.08 -0.09 -0.04 3.20 2.89 3h16A1 HIS 166 HD2 -1.16 0.13 -0.09 -0.04 6.97 5.80 3h16A1 HIS 166 HE1 -0.39 -0.05 -0.08 -0.04 7.75 7.19 3h16A1 ASP 167 H 0.14 0.25 0.23 -0.55 8.40 8.48 3h16A1 ASP 167 HA 0.16 0.12 0.66 -0.75 4.63 4.82 3h16A1 ASP 167 HB2 0.11 0.16 0.32 -0.04 2.71 3.25 3h16A1 ASP 167 HB3 0.13 0.01 0.06 -0.04 2.70 2.86 3h16A1 ILE 168 H 0.24 0.33 0.22 -0.55 8.25 8.49 3h16A1 ILE 168 HA 0.19 0.36 0.79 -0.75 4.18 4.77 3h16A1 ILE 168 HB 0.06 -0.07 -0.08 -0.04 1.89 1.77 3h16A1 ILE 168 HG12 0.04 0.06 -0.19 -0.04 1.49 1.35 3h16A1 ILE 168 HG13 0.12 -0.04 -0.84 -0.04 1.21 0.40 3h16A1 ILE 168 HG23 -0.10 -0.03 -0.29 -0.04 0.93 0.48 3h16A1 ILE 168 HD13 -0.06 -0.01 -0.19 -0.04 0.88 0.58 3h16A1 PHE 169 H -0.19 0.40 0.29 -0.55 8.34 8.29 3h16A1 PHE 169 HA -0.18 0.35 0.98 -0.75 4.62 5.01 3h16A1 PHE 169 HB2 -1.92 -0.04 0.03 -0.04 3.15 1.17 3h16A1 PHE 169 HB3 -0.23 0.07 -0.05 -0.04 3.06 2.81 3h16A1 PHE 169 HD2 -0.53 0.07 -0.21 -0.04 7.28 6.57 3h16A1 PHE 169 HE2 -0.13 0.03 -0.25 -0.04 7.38 6.98 3h16A1 PHE 169 HZ -0.12 0.02 -0.05 -0.04 7.32 7.13 3h16A1 ILE 170 H -0.08 0.31 0.22 -0.55 8.25 8.15 3h16A1 ILE 170 HA -0.24 0.28 1.20 -0.75 4.18 4.67 3h16A1 ILE 170 HB -0.03 -0.07 0.10 -0.04 1.89 1.84 3h16A1 ILE 170 HG12 -0.17 0.07 -0.27 -0.04 1.49 1.08 3h16A1 ILE 170 HG13 -0.08 0.02 -0.24 -0.04 1.21 0.87 3h16A1 ILE 170 HG23 -0.12 -0.01 -0.21 -0.04 0.93 0.55 3h16A1 ILE 170 HD13 -0.32 -0.01 -0.17 -0.04 0.88 0.33 3h16A1 SER 171 H -0.16 0.64 0.29 -0.55 8.46 8.69 3h16A1 SER 171 HA 0.17 0.18 0.65 -0.75 4.49 4.73 3h16A1 SER 171 HB2 0.17 0.02 0.01 -0.04 3.95 4.12 3h16A1 SER 171 HB3 -0.05 -0.01 0.15 -0.04 3.93 3.98 3h16A1 HIS 172 H -0.08 0.64 0.36 -0.55 8.41 8.79 3h16A1 HIS 172 HA 0.18 0.06 0.71 -0.75 4.63 4.82 3h16A1 HIS 172 HB2 0.11 -0.11 0.05 -0.04 3.26 3.27 3h16A1 HIS 172 HB3 0.07 0.05 -0.29 -0.04 3.20 2.98 3h16A1 HIS 172 HD2 0.13 0.09 -0.22 -0.04 6.97 6.92 3h16A1 HIS 172 HE1 0.31 0.14 -0.11 -0.04 7.75 8.05 3h16A1 ALA 173 H 0.32 0.08 0.18 -0.55 8.40 8.43 3h16A1 ALA 173 HA 0.23 0.26 0.62 -0.75 4.34 4.70 3h16A1 ALA 173 HB3 0.14 -0.01 -0.03 -0.04 1.41 1.47 3h16A1 TRP 174 H 0.38 0.67 0.26 -0.55 7.97 8.73 3h16A1 TRP 174 HA 0.11 0.08 0.35 -0.75 4.62 4.40 3h16A1 TRP 174 HB2 0.05 0.01 0.04 -0.04 3.23 3.29 3h16A1 TRP 174 HB3 0.03 0.11 -0.08 -0.04 3.23 3.25 3h16A1 TRP 174 HD1 0.03 0.20 0.26 -0.04 7.22 7.67 3h16A1 TRP 174 HE1 0.03 0.05 0.07 -0.04 10.20 10.30 3h16A1 TRP 174 HE3 0.04 -0.03 -0.18 -0.04 7.59 7.37 3h16A1 TRP 174 HZ2 0.03 0.03 0.01 -0.04 7.44 7.47 3h16A1 TRP 174 HZ3 0.02 0.01 -0.04 -0.04 7.13 7.08 3h16A1 TRP 174 HH2 0.03 0.03 -0.01 -0.04 7.19 7.19 3h16A1 GLU 175 H -0.94 0.12 -0.21 -0.55 8.60 7.02 3h16A1 GLU 175 HA -0.93 0.13 0.34 -0.75 4.29 3.08 3h16A1 GLU 175 HB2 -1.01 -0.08 -0.00 -0.04 2.09 0.96 3h16A1 GLU 175 HB3 -1.10 0.04 0.05 -0.04 1.99 0.94 3h16A1 GLU 175 HG2 -0.72 0.06 0.03 -0.04 2.34 1.67 3h16A1 GLU 175 HG3 -2.59 0.04 0.02 -0.04 2.34 -0.23 3h16A1 ASP 176 H -0.06 0.35 -0.48 -0.55 8.40 7.66 3h16A1 ASP 176 HA -0.04 0.16 0.66 -0.75 4.63 4.65 3h16A1 ASP 176 HB2 0.17 0.14 0.02 -0.04 2.71 3.00 3h16A1 ASP 176 HB3 0.12 -0.06 0.07 -0.04 2.70 2.80 3h16A1 LYS 177 H 0.14 0.54 -0.27 -0.55 8.42 8.27 3h16A1 LYS 177 HA -0.10 -0.03 0.40 -0.75 4.32 3.84 3h16A1 LYS 177 HB2 0.42 0.06 0.11 -0.04 1.87 2.42 3h16A1 LYS 177 HB3 0.23 0.07 0.13 -0.04 1.79 2.17 3h16A1 LYS 177 HG2 0.20 0.00 -0.15 -0.04 1.46 1.47 3h16A1 LYS 177 HG3 0.23 -0.08 -0.01 -0.04 1.46 1.56 3h16A1 LYS 177 HD2 0.53 0.03 -0.01 -0.04 1.69 2.20 3h16A1 LYS 177 HD3 0.27 0.03 0.02 -0.04 1.68 1.96 3h16A1 LYS 177 HE2 0.24 -0.07 -0.06 -0.04 2.99 3.06 3h16A1 LYS 177 HE3 0.12 0.10 0.05 -0.04 2.99 3.22 3h16A1 ALA 178 H 0.06 0.21 -0.11 -0.55 8.40 8.02 3h16A1 ALA 178 HA 0.05 0.11 0.45 -0.75 4.34 4.20 3h16A1 ALA 178 HB3 0.06 0.03 0.05 -0.04 1.41 1.52 3h16A1 ASP 179 H 0.03 0.13 -0.18 -0.55 8.40 7.84 3h16A1 ASP 179 HA 0.04 0.30 0.97 -0.75 4.63 5.19 3h16A1 ASP 179 HB2 0.08 0.02 0.18 -0.04 2.71 2.96 3h16A1 ASP 179 HB3 0.05 0.02 -0.00 -0.04 2.70 2.73 3h16A1 PHE 180 H -0.01 0.15 -0.35 -0.55 8.34 7.58 3h16A1 PHE 180 HA -0.12 0.13 0.51 -0.75 4.62 4.38 3h16A1 PHE 180 HB2 -0.16 0.12 -0.11 -0.04 3.15 2.97 3h16A1 PHE 180 HB3 -0.20 0.03 0.04 -0.04 3.06 2.88 3h16A1 PHE 180 HD2 -0.26 0.03 -0.04 -0.04 7.28 6.97 3h16A1 PHE 180 HE2 -0.20 0.01 -0.09 -0.04 7.38 7.06 3h16A1 PHE 180 HZ -0.19 0.03 -0.12 -0.04 7.32 7.00 3h16A1 VAL 181 H -0.12 0.54 0.16 -0.55 8.24 8.27 3h16A1 VAL 181 HA -0.66 0.05 0.35 -0.75 4.13 3.11 3h16A1 VAL 181 HB -0.46 0.03 0.11 -0.04 2.12 1.76 3h16A1 VAL 181 HG13 -0.80 0.02 -0.17 -0.04 0.97 -0.02 3h16A1 VAL 181 HG23 -0.35 0.04 -0.12 -0.04 0.95 0.48 3h16A1 GLU 182 H -0.27 0.50 -0.00 -0.55 8.60 8.29 3h16A1 GLU 182 HA -0.60 0.03 0.33 -0.75 4.29 3.30 3h16A1 GLU 182 HB2 -0.10 0.22 0.18 -0.04 2.09 2.35 3h16A1 GLU 182 HB3 -0.13 0.02 -0.06 -0.04 1.99 1.78 3h16A1 GLU 182 HG2 -0.01 -0.02 0.03 -0.04 2.34 2.30 3h16A1 GLU 182 HG3 0.12 -0.04 0.01 -0.04 2.34 2.39 3h16A1 ALA 183 H -0.29 0.06 -0.53 -0.55 8.40 7.09 3h16A1 ALA 183 HA -0.11 0.06 0.39 -0.75 4.34 3.92 3h16A1 ALA 183 HB3 -0.15 0.04 -0.00 -0.04 1.41 1.25 3h16A1 LEU 184 H -0.65 0.68 0.03 -0.55 8.37 7.89 3h16A1 LEU 184 HA -0.36 -0.01 0.38 -0.75 4.35 3.61 3h16A1 LEU 184 HB2 -0.98 -0.05 0.02 -0.04 1.64 0.59 3h16A1 LEU 184 HB3 -0.74 0.05 0.10 -0.04 1.64 1.00 3h16A1 LEU 184 HG -0.33 0.04 -0.35 -0.04 1.64 0.96 3h16A1 LEU 184 HD13 -0.25 -0.02 -0.04 -0.04 0.93 0.58 3h16A1 LEU 184 HD23 -0.27 -0.01 -0.14 -0.04 0.89 0.44 3h16A1 ALA 185 H -0.54 0.69 -0.17 -0.55 8.40 7.83 3h16A1 ALA 185 HA -0.23 0.03 0.31 -0.75 4.34 3.69 3h16A1 ALA 185 HB3 -0.58 0.02 -0.02 -0.04 1.41 0.78 3h16A1 HIS 186 H -0.33 0.48 -0.17 -0.55 8.41 7.85 3h16A1 HIS 186 HA -0.03 0.04 0.44 -0.75 4.63 4.32 3h16A1 HIS 186 HB2 -0.08 0.07 0.15 -0.04 3.26 3.36 3h16A1 HIS 186 HB3 -0.04 -0.03 0.01 -0.04 3.20 3.10 3h16A1 HIS 186 HD2 0.03 -0.01 -0.05 -0.04 6.97 6.90 3h16A1 HIS 186 HE1 0.03 -0.05 -0.04 -0.04 7.75 7.65 3h16A1 THR 187 H -0.07 0.52 -0.18 -0.55 8.28 8.00 3h16A1 THR 187 HA -0.02 0.02 0.37 -0.75 4.39 4.01 3h16A1 THR 187 HB -0.12 0.12 0.08 -0.04 4.32 4.36 3h16A1 THR 187 HG23 -0.06 -0.03 -0.17 -0.04 1.22 0.92 3h16A1 LEU 188 H -0.09 0.44 -0.27 -0.55 8.37 7.89 3h16A1 LEU 188 HA -0.06 0.03 0.41 -0.75 4.35 3.98 3h16A1 LEU 188 HB2 -0.09 0.09 0.13 -0.04 1.64 1.73 3h16A1 LEU 188 HB3 -0.04 -0.01 -0.15 -0.04 1.64 1.40 3h16A1 LEU 188 HG -0.14 -0.00 -0.04 -0.04 1.64 1.41 3h16A1 LEU 188 HD13 -0.13 -0.02 -0.19 -0.04 0.93 0.54 3h16A1 LEU 188 HD23 -0.10 -0.00 -0.07 -0.04 0.89 0.67 3h16A1 ARG 189 H 0.01 0.66 -0.00 -0.55 8.46 8.57 3h16A1 ARG 189 HA 0.03 0.38 0.49 -0.75 4.34 4.49 3h16A1 ARG 189 HB2 0.08 0.03 0.17 -0.04 1.90 2.13 3h16A1 ARG 189 HB3 0.06 -0.04 0.03 -0.04 1.80 1.80 3h16A1 ARG 189 HG2 0.09 0.03 0.15 -0.04 1.67 1.89 3h16A1 ARG 189 HG3 0.07 0.02 0.08 -0.04 1.67 1.80 3h16A1 ARG 189 HD2 0.20 -0.04 -0.07 -0.04 3.22 3.26 3h16A1 ARG 189 HD3 0.13 -0.02 0.03 -0.04 3.22 3.31 3h16A1 ALA 190 H 0.01 0.40 -0.36 -0.55 8.40 7.90 3h16A1 ALA 190 HA 0.00 0.06 0.48 -0.75 4.34 4.12 3h16A1 ALA 190 HB3 -0.01 -0.00 0.08 -0.04 1.41 1.44 3h16A1 ALA 191 H -0.01 0.30 -0.42 -0.55 8.40 7.72 3h16A1 ALA 191 HA -0.01 0.04 0.58 -0.75 4.34 4.20 3h16A1 ALA 191 HB3 -0.03 0.01 0.11 -0.04 1.41 1.45 3h16A1 GLY 192 H 0.00 0.28 -0.47 -0.55 8.43 7.70 3h16A1 GLY 192 HA2 0.01 0.01 0.22 -0.51 4.01 3.74 3h16A1 GLY 192 HA3 0.00 0.16 0.83 -0.51 4.01 4.49 3h16A1 ALA 193 H 0.00 0.36 -0.02 -0.55 8.40 8.20 3h16A1 ALA 193 HA 0.03 0.14 0.64 -0.75 4.34 4.39 3h16A1 ALA 193 HB3 0.01 -0.01 -0.13 -0.04 1.41 1.24 3h16A1 GLU 194 H 0.06 0.16 0.21 -0.55 8.60 8.48 3h16A1 GLU 194 HA 0.08 0.11 0.66 -0.75 4.29 4.39 3h16A1 GLU 194 HB2 0.04 0.08 0.19 -0.04 2.09 2.36 3h16A1 GLU 194 HB3 0.08 -0.25 0.23 -0.04 1.99 2.01 3h16A1 GLU 194 HG2 0.04 -0.00 0.09 -0.04 2.34 2.42 3h16A1 GLU 194 HG3 -0.01 0.13 0.10 -0.04 2.34 2.52 3h16A1 VAL 195 H 0.15 0.24 0.19 -0.55 8.24 8.27 3h16A1 VAL 195 HA 0.26 0.31 1.06 -0.75 4.13 5.00 3h16A1 VAL 195 HB 0.13 -0.01 -0.01 -0.04 2.12 2.19 3h16A1 VAL 195 HG13 0.13 -0.03 -0.26 -0.04 0.97 0.78 3h16A1 VAL 195 HG23 0.05 0.01 -0.44 -0.04 0.95 0.52 3h16A1 TRP 196 H 0.63 0.60 0.37 -0.55 7.97 9.01 3h16A1 TRP 196 HA 0.12 0.11 0.87 -0.75 4.62 4.96 3h16A1 TRP 196 HB2 -0.01 -0.12 0.09 -0.04 3.23 3.15 3h16A1 TRP 196 HB3 -0.16 0.10 -0.07 -0.04 3.23 3.06 3h16A1 TRP 196 HD1 -0.04 0.23 0.15 -0.04 7.22 7.53 3h16A1 TRP 196 HE1 0.04 0.09 -0.21 -0.04 10.20 10.08 3h16A1 TRP 196 HE3 -0.04 -0.09 -0.06 -0.04 7.59 7.37 3h16A1 TRP 196 HZ2 0.08 0.16 -0.09 -0.04 7.44 7.56 3h16A1 TRP 196 HZ3 0.01 -0.03 -0.07 -0.04 7.13 7.00 3h16A1 TRP 196 HH2 0.09 0.08 -0.09 -0.04 7.19 7.24 3h16A1 TYR 197 H 0.02 -0.13 0.23 -0.55 8.29 7.86 3h16A1 TYR 197 HA 0.29 0.15 0.51 -0.75 4.56 4.75 3h16A1 TYR 197 HB2 0.18 0.12 0.10 -0.04 3.06 3.41 3h16A1 TYR 197 HB3 0.03 0.06 -0.16 -0.04 2.98 2.87 3h16A1 TYR 197 HD2 0.06 -0.01 -0.31 -0.04 7.15 6.84 3h16A1 TYR 197 HE2 -0.01 0.04 -0.10 -0.04 6.85 6.74 3h16A1 ASP 198 H -0.38 -0.03 0.20 -0.55 8.40 7.64 3h16A1 ASP 198 HA -0.23 0.09 0.40 -0.75 4.63 4.14 3h16A1 ASP 198 HB2 -0.29 0.02 0.16 -0.04 2.71 2.57 3h16A1 ASP 198 HB3 -0.11 0.00 0.13 -0.04 2.70 2.68 3h16A1 ASP 199 H -0.20 0.06 -0.24 -0.55 8.40 7.48 3h16A1 ASP 199 HA -0.21 0.18 0.68 -0.75 4.63 4.53 3h16A1 ASP 199 HB2 -0.62 -0.00 -0.01 -0.04 2.71 2.04 3h16A1 ASP 199 HB3 -0.52 0.05 0.14 -0.04 2.70 2.33 3h16A1 PHE 200 H 0.05 0.61 -0.58 -0.55 8.34 7.87 3h16A1 PHE 200 HA -0.15 0.24 0.92 -0.75 4.62 4.88 3h16A1 PHE 200 HB2 0.04 0.13 0.06 -0.04 3.15 3.33 3h16A1 PHE 200 HB3 -0.02 -0.10 0.07 -0.04 3.06 2.97 3h16A1 PHE 200 HD2 -0.31 -0.13 -0.22 -0.04 7.28 6.58 3h16A1 PHE 200 HE2 -1.71 0.06 -0.18 -0.04 7.38 5.51 3h16A1 PHE 200 HZ -1.75 0.12 -0.23 -0.04 7.32 5.42 3h16A1 SER 201 H -0.05 0.19 -0.18 -0.55 8.46 7.88 3h16A1 SER 201 HA -0.56 0.18 0.58 -0.75 4.49 3.93 3h16A1 SER 201 HB2 0.06 0.04 0.12 -0.04 3.95 4.13 3h16A1 SER 201 HB3 0.18 -0.11 -0.04 -0.04 3.93 3.92 3h16A1 LEU 202 H 0.01 0.79 0.41 -0.55 8.37 9.03 3h16A1 LEU 202 HA 0.14 0.13 0.71 -0.75 4.35 4.58 3h16A1 LEU 202 HB2 0.33 -0.15 0.02 -0.04 1.64 1.80 3h16A1 LEU 202 HB3 0.58 0.04 -0.07 -0.04 1.64 2.15 3h16A1 LEU 202 HG 0.06 0.19 -0.07 -0.04 1.64 1.78 3h16A1 LEU 202 HD13 -0.14 -0.03 -0.15 -0.04 0.93 0.56 3h16A1 LEU 202 HD23 0.03 0.01 -0.19 -0.04 0.89 0.69 3h16A1 ARG 203 H 0.14 0.22 0.19 -0.55 8.46 8.46 3h16A1 ARG 203 HA 0.37 0.10 0.90 -0.75 4.34 4.95 3h16A1 ARG 203 HB2 -0.02 0.01 0.03 -0.04 1.90 1.88 3h16A1 ARG 203 HB3 -0.10 0.11 0.11 -0.04 1.80 1.88 3h16A1 ARG 203 HG2 -0.38 -0.06 -0.03 -0.04 1.67 1.16 3h16A1 ARG 203 HG3 0.01 0.02 -0.26 -0.04 1.67 1.39 3h16A1 ARG 203 HD2 -0.17 0.03 -0.02 -0.04 3.22 3.02 3h16A1 ARG 203 HD3 -0.35 0.04 0.01 -0.04 3.22 2.87 3h16A1 PRO 204 HA -0.14 0.08 0.52 -0.51 4.44 4.39 3h16A1 PRO 204 HB2 -0.03 0.01 0.13 -0.04 2.28 2.35 3h16A1 PRO 204 HB3 -0.06 0.09 0.12 -0.04 2.02 2.13 3h16A1 PRO 204 HG2 0.08 0.04 0.10 -0.04 2.03 2.21 3h16A1 PRO 204 HG3 0.02 0.08 0.09 -0.04 2.03 2.18 3h16A1 PRO 204 HD2 0.02 0.10 0.23 -0.04 3.68 4.00 3h16A1 PRO 204 HD3 0.29 0.06 0.22 -0.04 3.65 4.18 3h16A1 GLY 205 H -0.11 0.21 0.19 -0.55 8.43 8.18 3h16A1 GLY 205 HA2 -0.03 -0.00 0.38 -0.51 4.01 3.85 3h16A1 GLY 205 HA3 -0.02 0.18 0.86 -0.51 4.01 4.52 3h16A1 ASP 206 H 0.06 0.42 -0.17 -0.55 8.40 8.17 3h16A1 ASP 206 HA 0.06 0.05 0.39 -0.75 4.63 4.38 3h16A1 ASP 206 HB2 0.28 -0.01 0.02 -0.04 2.71 2.96 3h16A1 ASP 206 HB3 0.11 0.02 0.02 -0.04 2.70 2.81 3h16A1 SER 207 H 0.06 0.17 0.16 -0.55 8.46 8.30 3h16A1 SER 207 HA 0.16 0.16 0.79 -0.75 4.49 4.85 3h16A1 SER 207 HB2 0.04 0.15 0.11 -0.04 3.95 4.21 3h16A1 SER 207 HB3 0.01 -0.00 0.17 -0.04 3.93 4.07 3h16A1 LEU 208 H 0.10 0.22 0.15 -0.55 8.37 8.30 3h16A1 LEU 208 HA -0.39 0.15 0.43 -0.75 4.35 3.78 3h16A1 LEU 208 HB2 -1.70 0.08 0.04 -0.04 1.64 0.03 3h16A1 LEU 208 HB3 -0.28 -0.06 0.15 -0.04 1.64 1.40 3h16A1 LEU 208 HG -0.34 0.01 -0.29 -0.04 1.64 0.98 3h16A1 LEU 208 HD13 -0.67 0.01 -0.06 -0.04 0.93 0.17 3h16A1 LEU 208 HD23 -0.73 0.01 -0.11 -0.04 0.89 0.02 3h16A1 ARG 209 H -0.06 0.10 0.02 -0.55 8.46 7.97 3h16A1 ARG 209 HA -0.08 0.14 0.38 -0.75 4.34 4.03 3h16A1 ARG 209 HB2 -0.04 0.01 0.10 -0.04 1.90 1.93 3h16A1 ARG 209 HB3 -0.02 -0.04 0.09 -0.04 1.80 1.79 3h16A1 ARG 209 HG2 -0.02 0.04 -0.03 -0.04 1.67 1.62 3h16A1 ARG 209 HG3 -0.02 0.02 -0.23 -0.04 1.67 1.40 3h16A1 ARG 209 HD2 -0.03 0.08 -0.04 -0.04 3.22 3.19 3h16A1 ARG 209 HD3 -0.04 -0.10 0.09 -0.04 3.22 3.14 3h16A1 ARG 210 H -0.03 0.03 -0.31 -0.55 8.46 7.60 3h16A1 ARG 210 HA -0.03 0.11 0.37 -0.75 4.34 4.03 3h16A1 ARG 210 HB2 -0.01 -0.02 0.07 -0.04 1.90 1.89 3h16A1 ARG 210 HB3 -0.02 0.04 0.04 -0.04 1.80 1.81 3h16A1 ARG 210 HG2 -0.04 0.05 -0.18 -0.04 1.67 1.45 3h16A1 ARG 210 HG3 -0.03 0.02 0.03 -0.04 1.67 1.65 3h16A1 ARG 210 HD2 -0.02 -0.02 0.01 -0.04 3.22 3.15 3h16A1 ARG 210 HD3 -0.02 0.04 -0.01 -0.04 3.22 3.19 3h16A1 SER 211 H -0.06 0.27 -0.40 -0.55 8.46 7.72 3h16A1 SER 211 HA -0.09 0.09 0.46 -0.75 4.49 4.20 3h16A1 SER 211 HB2 -0.06 0.03 0.08 -0.04 3.95 3.96 3h16A1 SER 211 HB3 -0.06 0.10 0.14 -0.04 3.93 4.06 3h16A1 ILE 212 H -0.06 0.46 -0.07 -0.55 8.25 8.03 3h16A1 ILE 212 HA -0.01 0.03 0.38 -0.75 4.18 3.83 3h16A1 ILE 212 HB -0.05 0.06 0.12 -0.04 1.89 1.98 3h16A1 ILE 212 HG12 -0.10 0.28 0.05 -0.04 1.49 1.69 3h16A1 ILE 212 HG13 -0.11 -0.03 -0.06 -0.04 1.21 0.97 3h16A1 ILE 212 HG23 0.03 0.01 -0.11 -0.04 0.93 0.82 3h16A1 ILE 212 HD13 0.06 -0.02 -0.08 -0.04 0.88 0.80 3h16A1 ASP 213 H -0.05 0.48 -0.27 -0.55 8.40 8.02 3h16A1 ASP 213 HA -0.03 0.05 0.35 -0.75 4.63 4.24 3h16A1 ASP 213 HB2 -0.03 0.06 0.10 -0.04 2.71 2.80 3h16A1 ASP 213 HB3 -0.02 -0.00 -0.06 -0.04 2.70 2.58 3h16A1 LYS 214 H -0.06 0.37 -0.25 -0.55 8.42 7.92 3h16A1 LYS 214 HA 0.02 0.04 0.40 -0.75 4.32 4.03 3h16A1 LYS 214 HB2 -0.06 -0.01 0.11 -0.04 1.87 1.87 3h16A1 LYS 214 HB3 -0.10 0.11 0.10 -0.04 1.79 1.86 3h16A1 LYS 214 HG2 0.04 0.01 -0.22 -0.04 1.46 1.25 3h16A1 LYS 214 HG3 0.05 -0.02 0.02 -0.04 1.46 1.48 3h16A1 LYS 214 HD2 -0.13 -0.03 -0.02 -0.04 1.69 1.48 3h16A1 LYS 214 HD3 -0.40 0.03 -0.05 -0.04 1.68 1.21 3h16A1 LYS 214 HE2 -0.06 -0.01 -0.08 -0.04 2.99 2.80 3h16A1 LYS 214 HE3 0.03 0.00 -0.03 -0.04 2.99 2.94 3h16A1 GLY 215 H -0.27 0.29 -0.52 -0.55 8.43 7.38 3h16A1 GLY 215 HA2 -0.45 0.01 0.36 -0.51 4.01 3.42 3h16A1 GLY 215 HA3 -2.03 0.02 0.23 -0.51 4.01 1.71 3h16A1 LEU 216 H -0.15 0.55 0.05 -0.55 8.37 8.27 3h16A1 LEU 216 HA 0.19 0.17 0.39 -0.75 4.35 4.35 3h16A1 LEU 216 HB2 0.03 -0.01 0.02 -0.04 1.64 1.64 3h16A1 LEU 216 HB3 0.06 0.02 0.04 -0.04 1.64 1.71 3h16A1 LEU 216 HG 0.26 -0.02 -0.02 -0.04 1.64 1.81 3h16A1 LEU 216 HD13 0.04 -0.03 -0.10 -0.04 0.93 0.81 3h16A1 LEU 216 HD23 0.16 0.01 -0.17 -0.04 0.89 0.85 3h16A1 GLY 217 H 0.02 0.21 -0.71 -0.55 8.43 7.40 3h16A1 GLY 217 HA2 0.04 -0.03 0.32 -0.51 4.01 3.83 3h16A1 GLY 217 HA3 0.06 0.02 0.23 -0.51 4.01 3.81 3h16A1 SER 218 H 0.20 0.31 -0.52 -0.55 8.46 7.91 3h16A1 SER 218 HA 0.05 0.13 0.51 -0.75 4.49 4.43 3h16A1 SER 218 HB2 -0.04 -0.08 0.21 -0.04 3.95 4.00 3h16A1 SER 218 HB3 0.06 0.06 -0.15 -0.04 3.93 3.86 3h16A1 SER 219 H 0.18 0.34 0.02 -0.55 8.46 8.46 3h16A1 SER 219 HA 0.23 0.31 0.84 -0.75 4.49 5.12 3h16A1 SER 219 HB2 0.56 0.04 -0.12 -0.04 3.95 4.38 3h16A1 SER 219 HB3 0.51 -0.07 -0.22 -0.04 3.93 4.12 3h16A1 ARG 220 H 0.15 0.41 0.29 -0.55 8.46 8.76 3h16A1 ARG 220 HA -0.11 0.05 0.62 -0.75 4.34 4.14 3h16A1 ARG 220 HB2 0.19 0.10 0.31 -0.04 1.90 2.46 3h16A1 ARG 220 HB3 -0.27 -0.03 0.12 -0.04 1.80 1.58 3h16A1 ARG 220 HG2 -0.03 -0.04 0.06 -0.04 1.67 1.62 3h16A1 ARG 220 HG3 0.05 0.10 0.08 -0.04 1.67 1.85 3h16A1 ARG 220 HD2 0.04 -0.02 0.03 -0.04 3.22 3.23 3h16A1 ARG 220 HD3 0.13 -0.03 0.08 -0.04 3.22 3.36 3h16A1 PHE 221 H 0.26 0.37 0.18 -0.55 8.34 8.60 3h16A1 PHE 221 HA 0.03 0.23 0.95 -0.75 4.62 5.07 3h16A1 PHE 221 HB2 -0.01 -0.05 0.06 -0.04 3.15 3.11 3h16A1 PHE 221 HB3 -0.04 -0.05 0.20 -0.04 3.06 3.13 3h16A1 PHE 221 HD2 0.02 0.04 0.08 -0.04 7.28 7.38 3h16A1 PHE 221 HE2 0.02 0.01 0.06 -0.04 7.38 7.43 3h16A1 PHE 221 HZ 0.02 0.05 0.03 -0.04 7.32 7.39 3h16A1 GLY 222 H 0.05 0.66 0.45 -0.55 8.43 9.04 3h16A1 GLY 222 HA2 -0.93 0.06 0.93 -0.51 4.01 3.55 3h16A1 GLY 222 HA3 -0.92 -0.02 0.31 -0.51 4.01 2.87 3h16A1 ILE 223 H -0.60 0.59 0.40 -0.55 8.25 8.10 3h16A1 ILE 223 HA -0.13 0.49 1.10 -0.75 4.18 4.88 3h16A1 ILE 223 HB -0.20 -0.08 0.10 -0.04 1.89 1.67 3h16A1 ILE 223 HG12 -0.07 0.10 -0.07 -0.04 1.49 1.40 3h16A1 ILE 223 HG13 -0.15 -0.03 -0.29 -0.04 1.21 0.70 3h16A1 ILE 223 HG23 -0.08 -0.01 -0.24 -0.04 0.93 0.56 3h16A1 ILE 223 HD13 -0.15 -0.02 -0.16 -0.04 0.88 0.51 3h16A1 VAL 224 H -0.10 0.47 0.14 -0.55 8.24 8.20 3h16A1 VAL 224 HA -0.16 0.29 1.07 -0.75 4.13 4.58 3h16A1 VAL 224 HB -0.13 -0.05 -0.01 -0.04 2.12 1.89 3h16A1 VAL 224 HG13 -0.50 -0.01 -0.19 -0.04 0.97 0.23 3h16A1 VAL 224 HG23 -0.22 0.02 -0.24 -0.04 0.95 0.47 3h16A1 VAL 225 H -0.09 0.69 0.24 -0.55 8.24 8.53 3h16A1 VAL 225 HA -0.11 0.16 0.65 -0.75 4.13 4.08 3h16A1 VAL 225 HB 0.09 -0.11 0.27 -0.04 2.12 2.33 3h16A1 VAL 225 HG13 -0.04 -0.03 -0.16 -0.04 0.97 0.70 3h16A1 VAL 225 HG23 0.12 0.04 -0.10 -0.04 0.95 0.97 3h16A1 LEU 226 H -0.35 0.64 0.27 -0.55 8.37 8.39 3h16A1 LEU 226 HA -0.69 0.06 0.65 -0.75 4.35 3.61 3h16A1 LEU 226 HB2 -0.90 -0.02 0.10 -0.04 1.64 0.77 3h16A1 LEU 226 HB3 -0.68 0.00 0.05 -0.04 1.64 0.97 3h16A1 LEU 226 HG -0.66 0.08 -0.13 -0.04 1.64 0.89 3h16A1 LEU 226 HD13 -1.34 0.01 -0.08 -0.04 0.93 -0.52 3h16A1 LEU 226 HD23 -0.90 0.01 -0.13 -0.04 0.89 -0.17 3h16A1 SER 227 H 0.04 0.19 0.19 -0.55 8.46 8.33 3h16A1 SER 227 HA 0.21 0.39 0.87 -0.75 4.49 5.21 3h16A1 SER 227 HB2 0.21 0.05 0.17 -0.04 3.95 4.34 3h16A1 SER 227 HB3 0.18 0.06 -0.04 -0.04 3.93 4.08 3h16A1 THR 228 H 0.15 0.32 0.17 -0.55 8.28 8.37 3h16A1 THR 228 HA 0.35 0.14 0.48 -0.75 4.39 4.60 3h16A1 THR 228 HB -0.11 -0.00 0.14 -0.04 4.32 4.31 3h16A1 THR 228 HG23 -0.01 0.02 -0.01 -0.04 1.22 1.17 3h16A1 HIS 229 H 0.16 0.09 -0.06 -0.55 8.41 8.06 3h16A1 HIS 229 HA 0.05 0.16 0.39 -0.75 4.63 4.47 3h16A1 HIS 229 HB2 0.02 -0.07 -0.00 -0.04 3.26 3.17 3h16A1 HIS 229 HB3 -0.09 0.01 -0.00 -0.04 3.20 3.08 3h16A1 HIS 229 HD2 -0.15 0.05 0.01 -0.04 6.97 6.83 3h16A1 HIS 229 HE1 -0.03 0.06 -0.01 -0.04 7.75 7.73 3h16A1 PHE 230 H 0.32 0.01 -0.37 -0.55 8.34 7.75 3h16A1 PHE 230 HA 0.22 0.04 0.43 -0.75 4.62 4.56 3h16A1 PHE 230 HB2 0.03 -0.01 0.23 -0.04 3.15 3.35 3h16A1 PHE 230 HB3 -0.19 0.05 0.22 -0.04 3.06 3.10 3h16A1 PHE 230 HD2 -0.36 -0.05 -0.17 -0.04 7.28 6.66 3h16A1 PHE 230 HE2 -0.20 0.03 -0.15 -0.04 7.38 7.02 3h16A1 PHE 230 HZ -0.51 0.01 -0.12 -0.04 7.32 6.66 3h16A1 PHE 231 H 0.33 0.36 -0.12 -0.55 8.34 8.36 3h16A1 PHE 231 HA 0.36 0.05 0.41 -0.75 4.62 4.69 3h16A1 PHE 231 HB2 0.26 0.06 0.14 -0.04 3.15 3.57 3h16A1 PHE 231 HB3 0.44 0.00 0.01 -0.04 3.06 3.47 3h16A1 PHE 231 HD2 0.41 0.02 -0.07 -0.04 7.28 7.60 3h16A1 PHE 231 HE2 0.40 0.06 -0.15 -0.04 7.38 7.65 3h16A1 PHE 231 HZ 0.09 0.02 -0.07 -0.04 7.32 7.32 3h16A1 LYS 232 H 0.21 0.45 -0.20 -0.55 8.42 8.32 3h16A1 LYS 232 HA 0.15 0.06 0.39 -0.75 4.32 4.17 3h16A1 LYS 232 HB2 0.05 0.00 0.11 -0.04 1.87 2.00 3h16A1 LYS 232 HB3 0.03 -0.02 0.10 -0.04 1.79 1.87 3h16A1 LYS 232 HG2 0.07 0.00 0.04 -0.04 1.46 1.53 3h16A1 LYS 232 HG3 0.08 0.10 0.05 -0.04 1.46 1.65 3h16A1 LYS 232 HD2 -0.06 -0.07 -0.06 -0.04 1.69 1.46 3h16A1 LYS 232 HD3 0.00 0.01 0.01 -0.04 1.68 1.67 3h16A1 LYS 232 HE2 -0.01 0.03 0.00 -0.04 2.99 2.97 3h16A1 LYS 232 HE3 -0.03 -0.03 -0.02 -0.04 2.99 2.86 3h16A1 LYS 233 H -0.19 0.34 -0.71 -0.55 8.42 7.32 3h16A1 LYS 233 HA -0.34 0.02 0.46 -0.75 4.32 3.71 3h16A1 LYS 233 HB2 -1.28 0.13 0.01 -0.04 1.87 0.69 3h16A1 LYS 233 HB3 -1.35 -0.08 -0.02 -0.04 1.79 0.30 3h16A1 LYS 233 HG2 -0.09 0.22 0.05 -0.04 1.46 1.60 3h16A1 LYS 233 HG3 0.03 -0.10 0.03 -0.04 1.46 1.37 3h16A1 LYS 233 HD2 -0.02 -0.04 -0.34 -0.04 1.69 1.25 3h16A1 LYS 233 HD3 -0.11 0.02 -0.08 -0.04 1.68 1.46 3h16A1 LYS 233 HE2 0.19 -0.11 0.05 -0.04 2.99 3.08 3h16A1 LYS 233 HE3 0.39 -0.04 0.07 -0.04 2.99 3.36 3h16A1 GLU 234 H -0.28 0.46 -0.30 -0.55 8.60 7.93 3h16A1 GLU 234 HA -0.32 0.04 0.35 -0.75 4.29 3.61 3h16A1 GLU 234 HB2 -0.22 0.09 -0.20 -0.04 2.09 1.72 3h16A1 GLU 234 HB3 -0.18 -0.05 0.13 -0.04 1.99 1.86 3h16A1 GLU 234 HG2 0.02 -0.01 0.01 -0.04 2.34 2.32 3h16A1 GLU 234 HG3 -0.04 0.13 -0.17 -0.04 2.34 2.22 3h16A1 TRP 235 H -0.33 0.06 -0.03 -0.55 7.97 7.12 3h16A1 TRP 235 HA -0.09 0.13 0.43 -0.75 4.62 4.34 3h16A1 TRP 235 HB2 -0.06 -0.00 -0.08 -0.04 3.23 3.04 3h16A1 TRP 235 HB3 -0.06 -0.06 0.10 -0.04 3.23 3.16 3h16A1 TRP 235 HD1 -0.33 0.00 -0.06 -0.04 7.22 6.80 3h16A1 TRP 235 HE1 -1.72 0.11 -0.03 -0.04 10.20 8.52 3h16A1 TRP 235 HE3 -0.08 -0.04 0.03 -0.04 7.59 7.46 3h16A1 TRP 235 HZ2 -0.31 -0.06 -0.11 -0.04 7.44 6.92 3h16A1 TRP 235 HZ3 -0.06 0.27 -0.17 -0.04 7.13 7.13 3h16A1 TRP 235 HH2 -0.07 -0.04 -0.17 -0.04 7.19 6.87 3h16A1 PRO 236 HA 0.03 0.15 0.57 -0.51 4.44 4.68 3h16A1 PRO 236 HB2 0.07 -0.25 0.19 -0.04 2.28 2.25 3h16A1 PRO 236 HB3 0.05 0.11 0.16 -0.04 2.02 2.29 3h16A1 PRO 236 HG2 0.09 0.01 0.15 -0.04 2.03 2.24 3h16A1 PRO 236 HG3 0.07 0.17 0.12 -0.04 2.03 2.35 3h16A1 PRO 236 HD2 0.23 -0.03 0.26 -0.04 3.68 4.10 3h16A1 PRO 236 HD3 0.29 0.22 0.27 -0.04 3.65 4.38 3h16A1 GLN 237 H 0.02 0.24 0.20 -0.55 8.47 8.39 3h16A1 GLN 237 HA 0.10 0.11 0.34 -0.75 4.36 4.15 3h16A1 GLN 237 HB2 0.02 0.07 0.16 -0.04 2.15 2.37 3h16A1 GLN 237 HB3 0.06 -0.01 0.05 -0.04 2.02 2.07 3h16A1 GLN 237 HG2 0.11 0.08 0.03 -0.04 2.40 2.57 3h16A1 GLN 237 HG3 0.11 -0.04 0.01 -0.04 2.39 2.43 3h16A1 GLN 237 HE21 0.27 0.28 -0.21 -0.04 6.97 7.27 3h16A1 GLN 237 HE22 0.18 -0.08 -0.07 -0.04 7.69 7.67 3h16A1 LYS 238 H 0.05 0.03 -0.34 -0.55 8.42 7.60 3h16A1 LYS 238 HA 0.06 0.16 0.46 -0.75 4.32 4.24 3h16A1 LYS 238 HB2 0.04 0.03 0.06 -0.04 1.87 1.96 3h16A1 LYS 238 HB3 0.04 -0.08 0.07 -0.04 1.79 1.78 3h16A1 LYS 238 HG2 0.03 0.01 -0.21 -0.04 1.46 1.25 3h16A1 LYS 238 HG3 0.03 0.05 0.00 -0.04 1.46 1.50 3h16A1 LYS 238 HD2 0.03 0.02 -0.01 -0.04 1.69 1.69 3h16A1 LYS 238 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.61 3h16A1 LYS 238 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 3h16A1 LYS 238 HE3 0.02 -0.01 -0.05 -0.04 2.99 2.91 3h16A1 GLU 239 H 0.05 0.09 -0.11 -0.55 8.60 8.09 3h16A1 GLU 239 HA 0.01 0.09 0.40 -0.75 4.29 4.04 3h16A1 GLU 239 HB2 0.05 0.11 0.17 -0.04 2.09 2.38 3h16A1 GLU 239 HB3 -0.03 -0.03 0.00 -0.04 1.99 1.89 3h16A1 GLU 239 HG2 0.01 0.05 0.06 -0.04 2.34 2.42 3h16A1 GLU 239 HG3 0.04 -0.02 0.10 -0.04 2.34 2.42 3h16A1 LEU 240 H 0.09 0.52 -0.14 -0.55 8.37 8.30 3h16A1 LEU 240 HA 0.08 -0.01 0.30 -0.75 4.35 3.97 3h16A1 LEU 240 HB2 0.21 0.03 -0.05 -0.04 1.64 1.79 3h16A1 LEU 240 HB3 0.21 0.09 0.00 -0.04 1.64 1.90 3h16A1 LEU 240 HG 0.37 0.01 -0.09 -0.04 1.64 1.89 3h16A1 LEU 240 HD13 0.38 -0.04 -0.07 -0.04 0.93 1.16 3h16A1 LEU 240 HD23 0.52 0.02 -0.05 -0.04 0.89 1.34 3h16A1 ASP 241 H 0.12 0.58 -0.19 -0.55 8.40 8.37 3h16A1 ASP 241 HA 0.20 -0.05 0.42 -0.75 4.63 4.45 3h16A1 ASP 241 HB2 0.09 0.08 0.18 -0.04 2.71 3.02 3h16A1 ASP 241 HB3 0.10 -0.02 0.07 -0.04 2.70 2.81 3h16A1 GLY 242 H 0.05 0.24 -0.61 -0.55 8.43 7.56 3h16A1 GLY 242 HA2 0.03 0.03 0.49 -0.51 4.01 4.04 3h16A1 GLY 242 HA3 -0.00 -0.01 0.31 -0.51 4.01 3.80 3h16A1 LEU 243 H -0.11 0.47 0.00 -0.55 8.37 8.18 3h16A1 LEU 243 HA -0.27 -0.04 0.29 -0.75 4.35 3.58 3h16A1 LEU 243 HB2 -0.63 0.18 0.06 -0.04 1.64 1.20 3h16A1 LEU 243 HB3 -1.12 -0.04 -0.07 -0.04 1.64 0.37 3h16A1 LEU 243 HG -0.19 0.08 -0.02 -0.04 1.64 1.47 3h16A1 LEU 243 HD13 -0.22 -0.03 -0.09 -0.04 0.93 0.55 3h16A1 LEU 243 HD23 -0.21 -0.02 -0.04 -0.04 0.89 0.58 3h16A1 PHE 244 H -0.01 0.22 -0.68 -0.55 8.34 7.32 3h16A1 PHE 244 HA -0.01 0.27 1.05 -0.75 4.62 5.17 3h16A1 PHE 244 HB2 0.02 0.18 -0.02 -0.04 3.15 3.29 3h16A1 PHE 244 HB3 0.00 -0.16 0.18 -0.04 3.06 3.04 3h16A1 PHE 244 HD2 -0.02 0.16 -0.10 -0.04 7.28 7.28 3h16A1 PHE 244 HE2 -0.14 -0.04 -0.16 -0.04 7.38 7.01 3h16A1 PHE 244 HZ -0.34 -0.10 -0.13 -0.04 7.32 6.71 3h16A1 GLN 245 H 0.02 0.59 -0.02 -0.55 8.47 8.51 3h16A1 GLN 245 HA 0.07 -0.01 0.55 -0.75 4.36 4.21 3h16A1 GLN 245 HB2 0.04 -0.01 0.15 -0.04 2.15 2.29 3h16A1 GLN 245 HB3 0.01 0.06 0.16 -0.04 2.02 2.21 3h16A1 GLN 245 HG2 0.02 -0.09 -0.00 -0.04 2.40 2.29 3h16A1 GLN 245 HG3 0.02 0.09 -0.25 -0.04 2.39 2.21 3h16A1 GLN 245 HE21 0.03 -0.13 0.04 -0.04 6.97 6.87 3h16A1 GLN 245 HE22 0.03 0.94 0.09 -0.04 7.69 8.71 3h16A1 LEU 246 H 0.05 0.05 0.18 -0.55 8.37 8.09 3h16A1 LEU 246 HA 0.04 0.08 0.57 -0.75 4.35 4.29 3h16A1 LEU 246 HB2 0.04 -0.05 0.13 -0.04 1.64 1.73 3h16A1 LEU 246 HB3 0.03 -0.02 -0.01 -0.04 1.64 1.60 3h16A1 LEU 246 HG 0.03 0.10 -0.13 -0.04 1.64 1.60 3h16A1 LEU 246 HD13 0.05 -0.03 0.01 -0.04 0.93 0.92 3h16A1 LEU 246 HD23 0.03 0.01 0.03 -0.04 0.89 0.92 3h16A1 GLU 247 H 0.03 0.38 0.21 -0.55 8.60 8.67 3h16A1 GLU 247 HA 0.01 0.09 0.52 -0.75 4.29 4.16 3h16A1 GLU 247 HB2 0.01 0.08 0.12 -0.04 2.09 2.27 3h16A1 GLU 247 HB3 0.00 -0.07 0.09 -0.04 1.99 1.97 3h16A1 GLU 247 HG2 0.01 -0.05 0.14 -0.04 2.34 2.40 3h16A1 GLU 247 HG3 0.00 0.06 -0.04 -0.04 2.34 2.32 3h16A1 SER 248 H 0.01 0.19 0.17 -0.55 8.46 8.28 3h16A1 SER 248 HA 0.01 0.11 0.35 -0.75 4.49 4.20 3h16A1 SER 248 HB2 0.01 -0.01 0.09 -0.04 3.95 4.00 3h16A1 SER 248 HB3 0.01 0.02 0.13 -0.04 3.93 4.05 3h16A1 SER 249 H 0.01 -0.03 -0.93 -0.55 8.46 6.96 3h16A1 SER 249 HA 0.01 0.17 0.67 -0.75 4.49 4.59 3h16A1 SER 249 HB2 0.01 0.05 0.13 -0.04 3.95 4.09 3h16A1 SER 249 HB3 0.00 -0.00 0.01 -0.04 3.93 3.90 3h16A1 GLY 250 H 0.02 0.85 -0.11 -0.55 8.43 8.63 3h16A1 GLY 250 HA2 0.02 -0.01 0.32 -0.51 4.01 3.83 3h16A1 GLY 250 HA3 0.02 0.13 0.65 -0.51 4.01 4.30 3h16A1 ARG 251 H 0.03 0.04 -0.81 -0.55 8.46 7.16 3h16A1 ARG 251 HA 0.06 0.08 0.38 -0.75 4.34 4.11 3h16A1 ARG 251 HB2 0.02 -0.08 0.01 -0.04 1.90 1.80 3h16A1 ARG 251 HB3 0.03 0.04 -0.15 -0.04 1.80 1.67 3h16A1 ARG 251 HG2 0.03 0.02 0.00 -0.04 1.67 1.69 3h16A1 ARG 251 HG3 0.11 0.08 0.04 -0.04 1.67 1.87 3h16A1 ARG 251 HD2 0.06 -0.02 -0.05 -0.04 3.22 3.16 3h16A1 ARG 251 HD3 0.04 0.02 -0.01 -0.04 3.22 3.22 3h16A1 SER 252 H 0.12 0.22 0.19 -0.55 8.46 8.44 3h16A1 SER 252 HA 0.07 0.03 0.87 -0.75 4.49 4.71 3h16A1 SER 252 HB2 0.11 0.04 0.12 -0.04 3.95 4.17 3h16A1 SER 252 HB3 0.08 0.03 -0.01 -0.04 3.93 3.99 3h16A1 ARG 253 H 0.05 0.10 0.18 -0.55 8.46 8.24 3h16A1 ARG 253 HA 0.12 0.30 1.02 -0.75 4.34 5.03 3h16A1 ARG 253 HB2 0.01 -0.04 0.12 -0.04 1.90 1.95 3h16A1 ARG 253 HB3 -0.00 0.03 0.05 -0.04 1.80 1.83 3h16A1 ARG 253 HG2 -0.18 0.15 -0.02 -0.04 1.67 1.59 3h16A1 ARG 253 HG3 -0.04 -0.10 -0.11 -0.04 1.67 1.38 3h16A1 ARG 253 HD2 -0.07 -0.06 0.00 -0.04 3.22 3.05 3h16A1 ARG 253 HD3 -0.03 -0.07 0.00 -0.04 3.22 3.08 3h16A1 ILE 254 H 0.04 0.09 0.10 -0.55 8.25 7.93 3h16A1 ILE 254 HA -0.03 0.28 1.16 -0.75 4.18 4.83 3h16A1 ILE 254 HB -0.13 0.19 0.21 -0.04 1.89 2.12 3h16A1 ILE 254 HG12 -0.06 0.02 -0.14 -0.04 1.49 1.26 3h16A1 ILE 254 HG13 -0.02 -0.05 -0.17 -0.04 1.21 0.92 3h16A1 ILE 254 HG23 -0.27 -0.05 -0.26 -0.04 0.93 0.31 3h16A1 ILE 254 HD13 -0.08 -0.00 -0.05 -0.04 0.88 0.71 3h16A1 LEU 255 H 0.01 0.82 0.36 -0.55 8.37 9.00 3h16A1 LEU 255 HA 0.09 0.22 0.82 -0.75 4.35 4.73 3h16A1 LEU 255 HB2 0.09 -0.09 0.14 -0.04 1.64 1.74 3h16A1 LEU 255 HB3 0.19 0.03 0.03 -0.04 1.64 1.85 3h16A1 LEU 255 HG 0.10 0.04 -0.17 -0.04 1.64 1.57 3h16A1 LEU 255 HD13 0.00 -0.00 -0.05 -0.04 0.93 0.84 3h16A1 LEU 255 HD23 0.06 0.04 -0.17 -0.04 0.89 0.77 3h16A1 PRO 256 HA -0.06 0.14 0.81 -0.51 4.44 4.82 3h16A1 PRO 256 HB2 -0.67 -0.04 -0.03 -0.04 2.28 1.49 3h16A1 PRO 256 HB3 -0.20 0.06 0.01 -0.04 2.02 1.84 3h16A1 PRO 256 HG2 -0.18 -0.14 0.09 -0.04 2.03 1.76 3h16A1 PRO 256 HG3 -0.42 0.05 -0.01 -0.04 2.03 1.61 3h16A1 PRO 256 HD2 0.00 0.25 0.21 -0.04 3.68 4.10 3h16A1 PRO 256 HD3 0.24 0.36 0.20 -0.04 3.65 4.42 3h16A1 ILE 257 H -0.19 0.60 0.31 -0.55 8.25 8.42 3h16A1 ILE 257 HA 0.13 0.14 0.90 -0.75 4.18 4.59 3h16A1 ILE 257 HB 0.01 -0.05 0.03 -0.04 1.89 1.84 3h16A1 ILE 257 HG12 0.16 0.01 -0.14 -0.04 1.49 1.48 3h16A1 ILE 257 HG13 0.09 0.08 -0.40 -0.04 1.21 0.93 3h16A1 ILE 257 HG23 0.10 -0.02 -0.28 -0.04 0.93 0.69 3h16A1 ILE 257 HD13 -0.02 -0.01 -0.16 -0.04 0.88 0.66 3h16A1 TRP 258 H 0.25 0.66 0.20 -0.55 7.97 8.53 3h16A1 TRP 258 HA 0.03 0.23 0.72 -0.75 4.62 4.85 3h16A1 TRP 258 HB2 0.02 -0.06 0.24 -0.04 3.23 3.38 3h16A1 TRP 258 HB3 0.02 -0.06 0.03 -0.04 3.23 3.18 3h16A1 TRP 258 HD1 -0.03 0.20 -0.01 -0.04 7.22 7.34 3h16A1 TRP 258 HE1 -0.10 0.02 -0.04 -0.04 10.20 10.03 3h16A1 TRP 258 HE3 0.16 0.01 -0.01 -0.04 7.59 7.70 3h16A1 TRP 258 HZ2 -0.07 0.09 -0.03 -0.04 7.44 7.39 3h16A1 TRP 258 HZ3 0.28 -0.02 -0.10 -0.04 7.13 7.26 3h16A1 TRP 258 HH2 0.11 0.04 -0.02 -0.04 7.19 7.28 3h16A1 HIS 259 H 0.26 0.67 0.18 -0.55 8.41 8.98 3h16A1 HIS 259 HA -0.06 0.01 0.84 -0.75 4.63 4.66 3h16A1 HIS 259 HB2 -0.38 0.08 -0.37 -0.04 3.26 2.55 3h16A1 HIS 259 HB3 -0.17 -0.06 -0.10 -0.04 3.20 2.83 3h16A1 HIS 259 HD2 -0.18 -0.09 -0.10 -0.04 6.97 6.55 3h16A1 HIS 259 HE1 -0.17 0.06 -0.00 -0.04 7.75 7.58 3h16A1 LYS 260 H -0.18 0.14 0.06 -0.55 8.42 7.88 3h16A1 LYS 260 HA -0.13 0.07 0.33 -0.75 4.32 3.83 3h16A1 LYS 260 HB2 -0.31 0.04 -0.01 -0.04 1.87 1.54 3h16A1 LYS 260 HB3 -0.16 0.03 0.18 -0.04 1.79 1.81 3h16A1 LYS 260 HG2 -0.30 0.05 0.03 -0.04 1.46 1.20 3h16A1 LYS 260 HG3 -1.23 -0.06 -0.13 -0.04 1.46 0.00 3h16A1 LYS 260 HD2 -0.20 -0.03 -0.02 -0.04 1.69 1.41 3h16A1 LYS 260 HD3 -0.13 0.02 0.02 -0.04 1.68 1.55 3h16A1 LYS 260 HE2 -0.08 0.02 0.00 -0.04 2.99 2.89 3h16A1 LYS 260 HE3 -0.04 0.01 -0.01 -0.04 2.99 2.91 3h16A1 VAL 261 H 0.03 0.10 -0.11 -0.55 8.24 7.71 3h16A1 VAL 261 HA 0.03 0.22 0.98 -0.75 4.13 4.61 3h16A1 VAL 261 HB 0.13 0.06 -0.05 -0.04 2.12 2.22 3h16A1 VAL 261 HG13 0.33 0.06 -0.28 -0.04 0.97 1.04 3h16A1 VAL 261 HG23 0.26 -0.02 -0.23 -0.04 0.95 0.91 3h16A1 SER 262 H -0.03 0.20 0.12 -0.55 8.46 8.20 3h16A1 SER 262 HA -0.08 0.20 0.81 -0.75 4.49 4.66 3h16A1 SER 262 HB2 -0.06 0.13 0.04 -0.04 3.95 4.02 3h16A1 SER 262 HB3 -0.06 -0.00 0.12 -0.04 3.93 3.95 3h16A1 LYS 263 H -0.14 0.22 0.12 -0.55 8.42 8.06 3h16A1 LYS 263 HA -0.25 0.14 0.35 -0.75 4.32 3.80 3h16A1 LYS 263 HB2 -0.20 0.04 0.11 -0.04 1.87 1.78 3h16A1 LYS 263 HB3 -0.14 -0.04 0.12 -0.04 1.79 1.69 3h16A1 LYS 263 HG2 -0.16 0.02 -0.14 -0.04 1.46 1.14 3h16A1 LYS 263 HG3 -0.26 0.04 -0.00 -0.04 1.46 1.19 3h16A1 LYS 263 HD2 -0.17 -0.01 0.00 -0.04 1.69 1.48 3h16A1 LYS 263 HD3 -0.12 0.01 -0.02 -0.04 1.68 1.50 3h16A1 LYS 263 HE2 -0.12 0.03 -0.03 -0.04 2.99 2.83 3h16A1 LYS 263 HE3 -0.20 0.01 -0.02 -0.04 2.99 2.74 3h16A1 ASP 264 H -0.10 0.09 -0.03 -0.55 8.40 7.81 3h16A1 ASP 264 HA -0.10 0.13 0.38 -0.75 4.63 4.29 3h16A1 ASP 264 HB2 -0.07 -0.05 0.04 -0.04 2.71 2.58 3h16A1 ASP 264 HB3 -0.07 0.07 0.00 -0.04 2.70 2.67 3h16A1 GLU 265 H -0.10 -0.05 -0.49 -0.55 8.60 7.41 3h16A1 GLU 265 HA -0.10 0.12 0.39 -0.75 4.29 3.95 3h16A1 GLU 265 HB2 -0.07 -0.12 0.08 -0.04 2.09 1.94 3h16A1 GLU 265 HB3 -0.07 0.03 0.02 -0.04 1.99 1.92 3h16A1 GLU 265 HG2 -0.07 0.04 0.07 -0.04 2.34 2.34 3h16A1 GLU 265 HG3 -0.07 0.03 0.06 -0.04 2.34 2.32 3h16A1 VAL 266 H -0.16 0.36 -0.36 -0.55 8.24 7.53 3h16A1 VAL 266 HA -0.30 0.22 0.99 -0.75 4.13 4.29 3h16A1 VAL 266 HB -0.17 -0.07 -0.12 -0.04 2.12 1.72 3h16A1 VAL 266 HG13 -0.15 0.03 -0.09 -0.04 0.97 0.71 3h16A1 VAL 266 HG23 -0.99 -0.01 0.01 -0.04 0.95 -0.08 3h16A1 ALA 267 H -0.16 0.31 -0.14 -0.55 8.40 7.87 3h16A1 ALA 267 HA -0.10 0.08 0.44 -0.75 4.34 4.00 3h16A1 ALA 267 HB3 -0.09 0.04 0.09 -0.04 1.41 1.41 3h16A1 SER 268 H -0.23 0.12 -0.23 -0.55 8.46 7.58 3h16A1 SER 268 HA 0.00 0.13 0.50 -0.75 4.49 4.37 3h16A1 SER 268 HB2 -0.48 -0.00 0.00 -0.04 3.95 3.43 3h16A1 SER 268 HB3 -0.02 0.02 0.05 -0.04 3.93 3.94 3h16A1 PHE 269 H -0.09 0.19 -0.39 -0.55 8.34 7.50 3h16A1 PHE 269 HA 0.10 0.23 0.88 -0.75 4.62 5.07 3h16A1 PHE 269 HB2 -0.06 0.01 -0.05 -0.04 3.15 3.00 3h16A1 PHE 269 HB3 0.31 -0.04 0.08 -0.04 3.06 3.36 3h16A1 PHE 269 HD2 0.16 0.18 -0.36 -0.04 7.28 7.22 3h16A1 PHE 269 HE2 0.05 0.02 -0.07 -0.04 7.38 7.35 3h16A1 PHE 269 HZ 0.03 0.00 -0.03 -0.04 7.32 7.27 3h16A1 SER 270 H 0.05 0.10 -0.11 -0.55 8.46 7.95 3h16A1 SER 270 HA 0.28 -0.00 0.37 -0.75 4.49 4.38 3h16A1 SER 270 HB2 0.01 -0.05 0.03 -0.04 3.95 3.90 3h16A1 SER 270 HB3 0.05 0.04 0.12 -0.04 3.93 4.11 3h16A1 PRO 271 HA 0.21 0.05 0.52 -0.51 4.44 4.71 3h16A1 PRO 271 HB2 0.33 0.13 -0.18 -0.04 2.28 2.52 3h16A1 PRO 271 HB3 0.34 -0.03 -0.15 -0.04 2.02 2.14 3h16A1 PRO 271 HG2 -0.04 -0.01 -0.01 -0.04 2.03 1.92 3h16A1 PRO 271 HG3 0.21 -0.02 -0.03 -0.04 2.03 2.15 3h16A1 PRO 271 HD2 0.55 -0.03 0.17 -0.04 3.68 4.33 3h16A1 PRO 271 HD3 0.62 0.22 0.19 -0.04 3.65 4.64 3h16A1 THR 272 H 0.15 0.10 0.14 -0.55 8.28 8.13 3h16A1 THR 272 HA 0.09 0.04 0.52 -0.75 4.39 4.29 3h16A1 THR 272 HB 0.08 0.03 0.04 -0.04 4.32 4.43 3h16A1 THR 272 HG23 0.08 -0.00 0.05 -0.04 1.22 1.30 3h16A1 MET 273 H 0.07 0.15 0.22 -0.55 8.47 8.36 3h16A1 MET 273 HA 0.14 0.30 0.90 -0.75 4.52 5.10 3h16A1 MET 273 HB2 -0.01 -0.12 0.16 -0.04 2.15 2.14 3h16A1 MET 273 HB3 -0.15 0.01 -0.13 -0.04 2.03 1.72 3h16A1 MET 273 HG2 0.03 0.12 0.07 -0.04 2.63 2.80 3h16A1 MET 273 HG3 0.02 0.10 -0.06 -0.04 2.56 2.58 3h16A1 MET 273 HE3 -0.93 0.00 -0.11 -0.04 2.10 1.03 3h16A1 ALA 274 H 0.07 0.18 0.15 -0.55 8.40 8.26 3h16A1 ALA 274 HA 0.04 0.08 0.40 -0.75 4.34 4.11 3h16A1 ALA 274 HB3 0.03 0.00 0.12 -0.04 1.41 1.52 3h16A1 ASP 275 H 0.01 0.18 0.12 -0.55 8.40 8.17 3h16A1 ASP 275 HA 0.00 0.11 0.78 -0.75 4.63 4.77 3h16A1 ASP 275 HB2 0.00 0.04 0.15 -0.04 2.71 2.86 3h16A1 ASP 275 HB3 -0.00 0.00 0.05 -0.04 2.70 2.71 3h16A1 LYS 276 H -0.01 0.17 0.15 -0.55 8.42 8.18 3h16A1 LYS 276 HA -0.02 -0.02 0.33 -0.75 4.32 3.85 3h16A1 LYS 276 HB2 -0.02 -0.07 -0.19 -0.04 1.87 1.55 3h16A1 LYS 276 HB3 -0.03 0.16 0.18 -0.04 1.79 2.05 3h16A1 LYS 276 HG2 -0.03 -0.00 0.04 -0.04 1.46 1.43 3h16A1 LYS 276 HG3 -0.04 0.05 0.09 -0.04 1.46 1.51 3h16A1 LYS 276 HD2 -0.03 -0.02 0.06 -0.04 1.69 1.66 3h16A1 LYS 276 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.62 3h16A1 LYS 276 HE2 -0.02 0.03 0.00 -0.04 2.99 2.95 3h16A1 LYS 276 HE3 -0.03 -0.04 0.00 -0.04 2.99 2.89 3h16A1 LEU 277 H -0.02 0.05 -0.31 -0.55 8.37 7.54 3h16A1 LEU 277 HA -0.11 0.25 0.70 -0.75 4.35 4.43 3h16A1 LEU 277 HB2 -0.01 0.02 -0.11 -0.04 1.64 1.49 3h16A1 LEU 277 HB3 -0.01 -0.07 -0.11 -0.04 1.64 1.41 3h16A1 LEU 277 HG -0.02 0.01 -0.08 -0.04 1.64 1.50 3h16A1 LEU 277 HD13 -0.01 0.01 0.05 -0.04 0.93 0.94 3h16A1 LEU 277 HD23 0.08 0.00 0.04 -0.04 0.89 0.98 3h16A1 ALA 278 H -0.04 -0.07 -0.07 -0.55 8.40 7.68 3h16A1 ALA 278 HA -0.15 0.32 0.94 -0.75 4.34 4.70 3h16A1 ALA 278 HB3 0.12 -0.02 0.02 -0.04 1.41 1.49 3h16A1 PHE 279 H 0.12 0.70 0.39 -0.55 8.34 8.99 3h16A1 PHE 279 HA 0.06 0.16 0.67 -0.75 4.62 4.76 3h16A1 PHE 279 HB2 0.02 0.01 0.12 -0.04 3.15 3.26 3h16A1 PHE 279 HB3 0.04 -0.11 0.03 -0.04 3.06 2.98 3h16A1 PHE 279 HD2 -0.00 -0.00 -0.08 -0.04 7.28 7.16 3h16A1 PHE 279 HE2 -0.03 0.01 -0.07 -0.04 7.38 7.25 3h16A1 PHE 279 HZ -0.05 0.04 -0.15 -0.04 7.32 7.12 3h16A1 ASN 280 H 0.25 0.27 0.07 -0.55 8.53 8.58 3h16A1 ASN 280 HA 0.26 0.19 0.82 -0.75 4.76 5.28 3h16A1 ASN 280 HB2 0.15 0.16 -0.21 -0.04 2.88 2.94 3h16A1 ASN 280 HB3 0.09 -0.05 0.13 -0.04 2.79 2.92 3h16A1 ASN 280 HD21 -0.10 0.00 -0.03 -0.04 7.03 6.86 3h16A1 ASN 280 HD22 -0.09 0.09 -0.05 -0.04 7.74 7.66 3h16A1 THR 281 H 0.14 0.58 0.22 -0.55 8.28 8.67 3h16A1 THR 281 HA 0.10 0.32 0.53 -0.75 4.39 4.59 3h16A1 THR 281 HB 0.13 0.02 0.19 -0.04 4.32 4.62 3h16A1 THR 281 HG23 0.02 0.02 -0.01 -0.04 1.22 1.21 3h16A1 SER 282 H 0.07 -0.03 -0.59 -0.55 8.46 7.37 3h16A1 SER 282 HA 0.02 0.13 0.56 -0.75 4.49 4.45 3h16A1 SER 282 HB2 0.01 -0.07 0.02 -0.04 3.95 3.88 3h16A1 SER 282 HB3 -0.01 0.08 -0.06 -0.04 3.93 3.89 3h16A1 THR 283 H 0.06 0.34 -0.07 -0.55 8.28 8.06 3h16A1 THR 283 HA 0.02 0.23 0.92 -0.75 4.39 4.81 3h16A1 THR 283 HB 0.03 0.02 0.11 -0.04 4.32 4.44 3h16A1 THR 283 HG23 0.00 -0.02 -0.10 -0.04 1.22 1.06 3h16A1 LYS 284 H 0.07 0.24 -0.01 -0.55 8.42 8.17 3h16A1 LYS 284 HA 0.04 0.13 0.73 -0.75 4.32 4.47 3h16A1 LYS 284 HB2 0.11 -0.05 -0.04 -0.04 1.87 1.85 3h16A1 LYS 284 HB3 0.05 -0.03 -0.01 -0.04 1.79 1.76 3h16A1 LYS 284 HG2 0.06 0.07 0.04 -0.04 1.46 1.58 3h16A1 LYS 284 HG3 0.08 -0.03 -0.50 -0.04 1.46 0.98 3h16A1 LYS 284 HD2 0.22 -0.05 -0.09 -0.04 1.69 1.73 3h16A1 LYS 284 HD3 0.11 -0.04 -0.16 -0.04 1.68 1.56 3h16A1 LYS 284 HE2 0.07 0.01 -0.03 -0.04 2.99 2.99 3h16A1 LYS 284 HE3 0.08 0.01 -0.05 -0.04 2.99 2.99 3h16A1 SER 285 H 0.03 0.09 0.15 -0.55 8.46 8.18 3h16A1 SER 285 HA 0.05 0.24 0.66 -0.75 4.49 4.69 3h16A1 SER 285 HB2 0.02 -0.03 0.17 -0.04 3.95 4.07 3h16A1 SER 285 HB3 0.02 0.14 0.10 -0.04 3.93 4.15 3h16A1 VAL 286 H 0.04 0.21 0.16 -0.55 8.24 8.09 3h16A1 VAL 286 HA -0.02 0.10 0.38 -0.75 4.13 3.83 3h16A1 VAL 286 HB -0.02 -0.01 0.10 -0.04 2.12 2.14 3h16A1 VAL 286 HG13 -0.13 0.03 -0.15 -0.04 0.97 0.68 3h16A1 VAL 286 HG23 0.03 0.02 0.04 -0.04 0.95 1.00 3h16A1 ASP 287 H -0.02 0.07 -0.16 -0.55 8.40 7.75 3h16A1 ASP 287 HA -0.05 0.15 0.36 -0.75 4.63 4.34 3h16A1 ASP 287 HB2 -0.01 -0.10 0.07 -0.04 2.71 2.63 3h16A1 ASP 287 HB3 -0.02 0.10 -0.06 -0.04 2.70 2.68 3h16A1 GLU 288 H -0.01 0.01 -0.19 -0.55 8.60 7.86 3h16A1 GLU 288 HA -0.01 0.10 0.39 -0.75 4.29 4.02 3h16A1 GLU 288 HB2 0.01 0.03 0.13 -0.04 2.09 2.23 3h16A1 GLU 288 HB3 0.02 0.09 0.02 -0.04 1.99 2.09 3h16A1 GLU 288 HG2 0.01 0.09 0.06 -0.04 2.34 2.46 3h16A1 GLU 288 HG3 0.01 -0.11 0.09 -0.04 2.34 2.29 3h16A1 ILE 289 H -0.07 0.47 -0.24 -0.55 8.25 7.87 3h16A1 ILE 289 HA -0.26 0.06 0.38 -0.75 4.18 3.61 3h16A1 ILE 289 HB -0.20 0.08 0.01 -0.04 1.89 1.74 3h16A1 ILE 289 HG12 -0.03 -0.05 -0.10 -0.04 1.49 1.27 3h16A1 ILE 289 HG13 -0.03 0.18 -0.11 -0.04 1.21 1.21 3h16A1 ILE 289 HG23 -0.90 -0.01 -0.12 -0.04 0.93 -0.14 3h16A1 ILE 289 HD13 0.04 -0.02 -0.27 -0.04 0.88 0.59 3h16A1 VAL 290 H -0.13 0.55 -0.17 -0.55 8.24 7.94 3h16A1 VAL 290 HA -0.18 0.02 0.42 -0.75 4.13 3.63 3h16A1 VAL 290 HB -0.09 0.06 0.10 -0.04 2.12 2.16 3h16A1 VAL 290 HG13 -0.08 0.02 -0.18 -0.04 0.97 0.70 3h16A1 VAL 290 HG23 -0.14 0.01 -0.06 -0.04 0.95 0.73 3h16A1 ALA 291 H -0.07 0.51 -0.22 -0.55 8.40 8.07 3h16A1 ALA 291 HA -0.04 0.06 0.43 -0.75 4.34 4.03 3h16A1 ALA 291 HB3 -0.02 0.03 0.10 -0.04 1.41 1.48 3h16A1 ASP 292 H -0.05 0.40 -0.17 -0.55 8.40 8.03 3h16A1 ASP 292 HA 0.03 0.04 0.41 -0.75 4.63 4.35 3h16A1 ASP 292 HB2 0.02 0.06 0.17 -0.04 2.71 2.92 3h16A1 ASP 292 HB3 0.30 0.01 -0.02 -0.04 2.70 2.94 3h16A1 LEU 293 H -0.18 0.66 -0.07 -0.55 8.37 8.24 3h16A1 LEU 293 HA -0.07 0.04 0.36 -0.75 4.35 3.92 3h16A1 LEU 293 HB2 -0.20 0.03 0.13 -0.04 1.64 1.57 3h16A1 LEU 293 HB3 -0.16 -0.01 -0.08 -0.04 1.64 1.34 3h16A1 LEU 293 HG -0.51 0.01 -0.01 -0.04 1.64 1.08 3h16A1 LEU 293 HD13 -0.28 -0.03 -0.16 -0.04 0.93 0.41 3h16A1 LEU 293 HD23 -0.08 0.00 -0.06 -0.04 0.89 0.71 3h16A1 MET 294 H -0.08 0.56 -0.31 -0.55 8.47 8.10 3h16A1 MET 294 HA -0.06 0.00 0.35 -0.75 4.52 4.06 3h16A1 MET 294 HB2 -0.04 0.11 0.15 -0.04 2.15 2.33 3h16A1 MET 294 HB3 -0.03 -0.03 -0.01 -0.04 2.03 1.93 3h16A1 MET 294 HG2 -0.06 0.26 0.08 -0.04 2.63 2.87 3h16A1 MET 294 HG3 -0.04 -0.01 -0.00 -0.04 2.56 2.47 3h16A1 MET 294 HE3 -0.01 0.00 -0.20 -0.04 2.10 1.85 3h16A1 ALA 295 H -0.03 0.42 -0.23 -0.55 8.40 8.01 3h16A1 ALA 295 HA -0.01 -0.04 0.40 -0.75 4.34 3.94 3h16A1 ALA 295 HB3 0.00 0.03 0.13 -0.04 1.41 1.54 3h16A1 ILE 296 H -0.06 0.40 -0.24 -0.55 8.25 7.80 3h16A1 ILE 296 HA -0.05 0.02 0.43 -0.75 4.18 3.83 3h16A1 ILE 296 HB -0.20 0.09 0.14 -0.04 1.89 1.88 3h16A1 ILE 296 HG12 -0.02 -0.04 0.01 -0.04 1.49 1.40 3h16A1 ILE 296 HG13 0.01 0.12 0.02 -0.04 1.21 1.32 3h16A1 ILE 296 HG23 -0.45 -0.02 -0.07 -0.04 0.93 0.35 3h16A1 ILE 296 HD13 0.08 -0.04 -0.07 -0.04 0.88 0.81 3h16A1 ILE 297 H -0.13 0.35 -0.20 -0.55 8.25 7.72 3h16A1 ILE 297 HA -0.07 0.05 0.52 -0.75 4.18 3.92 3h16A1 ILE 297 HB -0.04 0.05 0.07 -0.04 1.89 1.93 3h16A1 ILE 297 HG12 -0.17 -0.00 -0.04 -0.04 1.49 1.23 3h16A1 ILE 297 HG13 -0.22 0.24 -0.04 -0.04 1.21 1.15 3h16A1 ILE 297 HG23 0.07 -0.04 0.00 -0.04 0.93 0.93 3h16A1 ILE 297 HD13 -0.03 -0.06 -0.13 -0.04 0.88 0.62 3h16A1 ARG 298 H -0.01 0.33 -0.45 -0.55 8.46 7.77 3h16A1 ARG 298 HA 0.04 0.18 0.71 -0.75 4.34 4.51 3h16A1 ARG 298 HB2 0.00 0.09 0.10 -0.04 1.90 2.05 3h16A1 ARG 298 HB3 0.01 -0.09 0.06 -0.04 1.80 1.74 3h16A1 ARG 298 HG2 0.01 -0.04 -0.07 -0.04 1.67 1.53 3h16A1 ARG 298 HG3 0.00 0.01 -0.22 -0.04 1.67 1.42 3h16A1 ARG 298 HD2 -0.01 0.06 -0.13 -0.04 3.22 3.10 3h16A1 ARG 298 HD3 0.00 -0.08 -0.03 -0.04 3.22 3.07