============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 6 1.000 -14.348 50.604 62.243 -99.200 -91.000 TYR 8 0.840 -9.060 60.683 66.464 -99.200 -91.000 PHE 14 1.000 -2.387 57.661 54.391 -99.200 -91.000 TYR 16 0.840 2.317 53.278 64.028 -99.200 -91.000 PHE 32 1.000 -3.328 48.477 71.630 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uptH1 GLY 2170 HA2 -0.03 -0.03 0.13 -0.51 4.01 3.57 1uptH1 GLY 2170 HA3 -0.03 -0.07 0.17 -0.51 4.01 3.57 1uptH1 GLU 2171 H -0.03 0.10 0.08 -0.55 8.60 8.19 1uptH1 GLU 2171 HA -0.19 0.24 0.69 -0.75 4.29 4.27 1uptH1 GLU 2171 HB2 -0.01 -0.04 0.06 -0.04 2.09 2.06 1uptH1 GLU 2171 HB3 0.01 -0.03 -0.03 -0.04 1.99 1.89 1uptH1 GLU 2171 HG2 -0.17 0.02 0.03 -0.04 2.34 2.18 1uptH1 GLU 2171 HG3 -0.07 0.03 -0.04 -0.04 2.34 2.23 1uptH1 PRO 2172 HA -0.04 0.11 0.57 -0.51 4.44 4.57 1uptH1 PRO 2172 HB2 -0.03 -0.14 0.07 -0.04 2.28 2.14 1uptH1 PRO 2172 HB3 -0.08 0.12 0.14 -0.04 2.02 2.16 1uptH1 PRO 2172 HG2 -0.34 -0.06 0.12 -0.04 2.03 1.71 1uptH1 PRO 2172 HG3 -0.25 0.13 0.11 -0.04 2.03 1.98 1uptH1 PRO 2172 HD2 -0.64 0.05 0.25 -0.04 3.68 3.31 1uptH1 PRO 2172 HD3 -0.30 0.35 0.28 -0.04 3.65 3.94 1uptH1 THR 2173 H 0.01 0.21 0.20 -0.55 8.28 8.14 1uptH1 THR 2173 HA 0.06 0.09 0.38 -0.75 4.39 4.16 1uptH1 THR 2173 HB 0.01 0.01 0.07 -0.04 4.32 4.37 1uptH1 THR 2173 HG23 0.04 0.01 0.02 -0.04 1.22 1.24 1uptH1 GLU 2174 H 0.07 0.07 -0.43 -0.55 8.60 7.77 1uptH1 GLU 2174 HA 0.13 0.07 0.35 -0.75 4.29 4.10 1uptH1 GLU 2174 HB2 0.14 0.01 0.02 -0.04 2.09 2.22 1uptH1 GLU 2174 HB3 0.15 0.06 -0.01 -0.04 1.99 2.14 1uptH1 GLU 2174 HG2 0.04 0.14 0.02 -0.04 2.34 2.50 1uptH1 GLU 2174 HG3 0.01 -0.04 -0.01 -0.04 2.34 2.26 1uptH1 PHE 2175 H 0.31 0.39 -0.19 -0.55 8.34 8.30 1uptH1 PHE 2175 HA 0.05 0.06 0.45 -0.75 4.62 4.42 1uptH1 PHE 2175 HB2 0.03 0.22 0.12 -0.04 3.15 3.47 1uptH1 PHE 2175 HB3 0.03 0.00 -0.09 -0.04 3.06 2.96 1uptH1 PHE 2175 HD2 0.02 -0.05 -0.04 -0.04 7.28 7.17 1uptH1 PHE 2175 HE2 0.01 0.01 -0.01 -0.04 7.38 7.36 1uptH1 PHE 2175 HZ 0.01 0.01 -0.00 -0.04 7.32 7.30 1uptH1 GLU 2176 H 0.19 0.25 -0.15 -0.55 8.60 8.34 1uptH1 GLU 2176 HA 0.07 0.08 0.47 -0.75 4.29 4.15 1uptH1 GLU 2176 HB2 0.09 0.00 0.06 -0.04 2.09 2.20 1uptH1 GLU 2176 HB3 0.10 0.06 0.09 -0.04 1.99 2.20 1uptH1 GLU 2176 HG2 0.05 0.01 -0.01 -0.04 2.34 2.34 1uptH1 GLU 2176 HG3 0.06 0.01 -0.15 -0.04 2.34 2.21 1uptH1 TYR 2177 H 0.23 0.43 -0.13 -0.55 8.29 8.26 1uptH1 TYR 2177 HA 0.03 0.02 0.42 -0.75 4.56 4.27 1uptH1 TYR 2177 HB2 0.04 0.05 0.11 -0.04 3.06 3.22 1uptH1 TYR 2177 HB3 0.05 0.09 0.13 -0.04 2.98 3.20 1uptH1 TYR 2177 HD2 0.03 0.01 -0.07 -0.04 7.15 7.08 1uptH1 TYR 2177 HE2 0.02 0.00 -0.03 -0.04 6.85 6.79 1uptH1 LEU 2178 H 0.15 0.63 -0.16 -0.55 8.37 8.44 1uptH1 LEU 2178 HA 0.02 -0.02 0.34 -0.75 4.35 3.93 1uptH1 LEU 2178 HB2 0.02 0.12 0.18 -0.04 1.64 1.92 1uptH1 LEU 2178 HB3 -0.03 -0.03 -0.00 -0.04 1.64 1.54 1uptH1 LEU 2178 HG 0.16 -0.02 0.00 -0.04 1.64 1.75 1uptH1 LEU 2178 HD13 0.08 -0.01 -0.11 -0.04 0.93 0.85 1uptH1 LEU 2178 HD23 0.06 -0.01 -0.01 -0.04 0.89 0.89 1uptH1 ARG 2179 H -0.01 0.51 -0.18 -0.55 8.46 8.23 1uptH1 ARG 2179 HA -0.02 0.01 0.39 -0.75 4.34 3.96 1uptH1 ARG 2179 HB2 -0.01 0.11 0.18 -0.04 1.90 2.14 1uptH1 ARG 2179 HB3 -0.03 -0.03 -0.04 -0.04 1.80 1.65 1uptH1 ARG 2179 HG2 -0.06 -0.04 0.04 -0.04 1.67 1.57 1uptH1 ARG 2179 HG3 -0.07 0.15 0.06 -0.04 1.67 1.77 1uptH1 ARG 2179 HD2 -0.04 -0.01 -0.01 -0.04 3.22 3.12 1uptH1 ARG 2179 HD3 -0.03 -0.02 -0.02 -0.04 3.22 3.11 1uptH1 LYS 2180 H -0.05 0.46 -0.17 -0.55 8.42 8.11 1uptH1 LYS 2180 HA 0.02 0.04 0.55 -0.75 4.32 4.17 1uptH1 LYS 2180 HB2 -0.05 -0.03 0.11 -0.04 1.87 1.85 1uptH1 LYS 2180 HB3 -0.16 0.14 0.20 -0.04 1.79 1.93 1uptH1 LYS 2180 HG2 -0.10 -0.04 -0.02 -0.04 1.46 1.26 1uptH1 LYS 2180 HG3 -0.10 0.02 -0.31 -0.04 1.46 1.03 1uptH1 LYS 2180 HD2 0.05 -0.00 0.09 -0.04 1.69 1.78 1uptH1 LYS 2180 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.63 1uptH1 LYS 2180 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1uptH1 LYS 2180 HE3 0.03 0.01 -0.04 -0.04 2.99 2.95 1uptH1 VAL 2181 H -0.15 0.50 -0.04 -0.55 8.24 8.00 1uptH1 VAL 2181 HA -0.06 0.03 0.33 -0.75 4.13 3.67 1uptH1 VAL 2181 HB -0.11 0.05 0.11 -0.04 2.12 2.13 1uptH1 VAL 2181 HG13 -0.04 -0.01 -0.19 -0.04 0.97 0.68 1uptH1 VAL 2181 HG23 -0.35 0.00 -0.01 -0.04 0.95 0.55 1uptH1 LEU 2182 H 0.00 0.74 -0.03 -0.55 8.37 8.54 1uptH1 LEU 2182 HA 0.08 0.02 0.46 -0.75 4.35 4.16 1uptH1 LEU 2182 HB2 0.03 0.13 0.12 -0.04 1.64 1.87 1uptH1 LEU 2182 HB3 0.06 -0.03 -0.02 -0.04 1.64 1.61 1uptH1 LEU 2182 HG -0.01 -0.06 0.02 -0.04 1.64 1.55 1uptH1 LEU 2182 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.80 1uptH1 LEU 2182 HD23 0.02 -0.01 0.01 -0.04 0.89 0.87 1uptH1 PHE 2183 H 0.17 0.48 -0.22 -0.55 8.34 8.22 1uptH1 PHE 2183 HA 0.00 -0.01 0.46 -0.75 4.62 4.31 1uptH1 PHE 2183 HB2 -0.02 0.02 0.17 -0.04 3.15 3.28 1uptH1 PHE 2183 HB3 -0.02 0.07 0.19 -0.04 3.06 3.26 1uptH1 PHE 2183 HD2 -0.01 -0.00 -0.01 -0.04 7.28 7.21 1uptH1 PHE 2183 HE2 -0.01 -0.04 -0.01 -0.04 7.38 7.27 1uptH1 PHE 2183 HZ -0.01 -0.04 -0.01 -0.04 7.32 7.22 1uptH1 GLU 2184 H 0.10 0.41 -0.18 -0.55 8.60 8.38 1uptH1 GLU 2184 HA -0.17 -0.04 0.44 -0.75 4.29 3.76 1uptH1 GLU 2184 HB2 0.02 0.09 0.13 -0.04 2.09 2.29 1uptH1 GLU 2184 HB3 -0.01 0.02 -0.02 -0.04 1.99 1.95 1uptH1 GLU 2184 HG2 0.11 0.15 0.10 -0.04 2.34 2.66 1uptH1 GLU 2184 HG3 0.03 -0.10 -0.00 -0.04 2.34 2.23 1uptH1 TYR 2185 H 0.11 0.45 -0.14 -0.55 8.29 8.16 1uptH1 TYR 2185 HA -0.07 0.05 0.20 -0.75 4.56 3.99 1uptH1 TYR 2185 HB2 -0.04 0.01 0.07 -0.04 3.06 3.06 1uptH1 TYR 2185 HB3 -0.04 0.05 0.15 -0.04 2.98 3.10 1uptH1 TYR 2185 HD2 -0.04 0.05 0.07 -0.04 7.15 7.18 1uptH1 TYR 2185 HE2 -0.04 -0.02 0.03 -0.04 6.85 6.78 1uptH1 GLY 2188 HA2 -0.20 0.01 0.29 -0.51 4.01 3.60 1uptH1 GLY 2188 HA3 -0.14 -0.15 0.41 -0.51 4.01 3.62 1uptH1 ARG 2189 H -0.12 0.74 0.17 -0.55 8.46 8.69 1uptH1 ARG 2189 HA -0.05 0.05 0.97 -0.75 4.34 4.55 1uptH1 ARG 2189 HB2 -0.06 0.07 0.13 -0.04 1.90 2.00 1uptH1 ARG 2189 HB3 -0.03 -0.11 -0.01 -0.04 1.80 1.61 1uptH1 ARG 2189 HG2 -0.05 -0.07 0.02 -0.04 1.67 1.54 1uptH1 ARG 2189 HG3 -0.09 0.06 -0.04 -0.04 1.67 1.56 1uptH1 ARG 2189 HD2 -0.07 0.02 0.05 -0.04 3.22 3.19 1uptH1 ARG 2189 HD3 -0.03 -0.08 0.01 -0.04 3.22 3.09 1uptH1 GLU 2190 H -0.02 0.14 0.13 -0.55 8.60 8.30 1uptH1 GLU 2190 HA 0.00 -0.03 0.32 -0.75 4.29 3.83 1uptH1 GLU 2190 HB2 0.01 0.21 -0.19 -0.04 2.09 2.07 1uptH1 GLU 2190 HB3 0.01 -0.10 0.16 -0.04 1.99 2.02 1uptH1 GLU 2190 HG2 -0.01 -0.02 -0.10 -0.04 2.34 2.18 1uptH1 GLU 2190 HG3 0.00 0.01 -0.05 -0.04 2.34 2.27 1uptH1 THR 2191 H -0.00 0.13 -0.23 -0.55 8.28 7.63 1uptH1 THR 2191 HA 0.18 0.19 -0.03 -0.75 4.39 3.98 1uptH1 THR 2191 HB 0.08 0.01 0.01 -0.04 4.32 4.38 1uptH1 THR 2191 HG23 -0.14 0.05 -0.30 -0.04 1.22 0.79 1uptH1 LYS 2192 H 0.03 -0.00 -0.21 -0.55 8.42 7.69 1uptH1 LYS 2192 HA 0.03 0.10 0.45 -0.75 4.32 4.15 1uptH1 LYS 2192 HB2 0.01 0.07 0.03 -0.04 1.87 1.94 1uptH1 LYS 2192 HB3 0.01 -0.07 0.02 -0.04 1.79 1.71 1uptH1 LYS 2192 HG2 0.00 -0.01 -0.06 -0.04 1.46 1.35 1uptH1 LYS 2192 HG3 0.00 -0.03 -0.26 -0.04 1.46 1.13 1uptH1 LYS 2192 HD2 0.00 0.03 0.07 -0.04 1.69 1.75 1uptH1 LYS 2192 HD3 0.00 0.05 -0.05 -0.04 1.68 1.64 1uptH1 LYS 2192 HE2 -0.01 -0.04 -0.05 -0.04 2.99 2.85 1uptH1 LYS 2192 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1uptH1 THR 2193 H 0.02 0.13 -0.23 -0.55 8.28 7.65 1uptH1 THR 2193 HA 0.00 0.01 0.23 -0.75 4.39 3.88 1uptH1 THR 2193 HB 0.01 0.20 0.14 -0.04 4.32 4.63 1uptH1 THR 2193 HG23 0.01 -0.02 0.07 -0.04 1.22 1.24 1uptH1 ALA 2195 HA -0.34 -0.13 0.34 -0.75 4.34 3.45 1uptH1 ALA 2195 HB3 -0.08 0.02 0.03 -0.04 1.41 1.34 1uptH1 LYS 2196 H -0.05 0.59 -0.72 -0.55 8.42 7.69 1uptH1 LYS 2196 HA -0.06 -0.02 0.56 -0.75 4.32 4.06 1uptH1 LYS 2196 HB2 -0.01 0.18 0.21 -0.04 1.87 2.21 1uptH1 LYS 2196 HB3 -0.01 -0.10 0.03 -0.04 1.79 1.67 1uptH1 LYS 2196 HG2 -0.02 -0.08 0.03 -0.04 1.46 1.34 1uptH1 LYS 2196 HG3 -0.03 0.13 0.03 -0.04 1.46 1.55 1uptH1 LYS 2196 HD2 -0.01 -0.02 -0.06 -0.04 1.69 1.56 1uptH1 LYS 2196 HD3 -0.00 0.00 -0.03 -0.04 1.68 1.61 1uptH1 LYS 2196 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.92 1uptH1 LYS 2196 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.90 1uptH1 VAL 2197 H -0.02 0.64 0.24 -0.55 8.24 8.56 1uptH1 VAL 2197 HA 0.05 0.02 0.37 -0.75 4.13 3.82 1uptH1 VAL 2197 HB 0.01 0.05 0.01 -0.04 2.12 2.15 1uptH1 VAL 2197 HG13 0.18 -0.02 -0.13 -0.04 0.97 0.97 1uptH1 VAL 2197 HG23 0.05 0.06 0.06 -0.04 0.95 1.08 1uptH1 ILE 2198 H -0.08 0.25 -0.23 -0.55 8.25 7.64 1uptH1 ILE 2198 HA 0.02 -0.01 0.30 -0.75 4.18 3.73 1uptH1 ILE 2198 HB -0.25 0.14 0.09 -0.04 1.89 1.82 1uptH1 ILE 2198 HG12 -0.08 -0.04 -0.05 -0.04 1.49 1.28 1uptH1 ILE 2198 HG13 -0.11 -0.07 -0.06 -0.04 1.21 0.92 1uptH1 ILE 2198 HG23 -0.08 -0.01 -0.13 -0.04 0.93 0.67 1uptH1 ILE 2198 HD13 -0.43 0.05 -0.05 -0.04 0.88 0.42 1uptH1 THR 2199 H -0.14 0.56 -0.25 -0.55 8.28 7.91 1uptH1 THR 2199 HA -0.13 -0.00 0.33 -0.75 4.39 3.82 1uptH1 THR 2199 HB -0.12 -0.10 0.04 -0.04 4.32 4.09 1uptH1 THR 2199 HG23 -0.60 0.03 0.03 -0.04 1.22 0.63 1uptH1 THR 2200 H 0.01 0.46 -0.27 -0.55 8.28 7.94 1uptH1 THR 2200 HA 0.06 0.04 0.63 -0.75 4.39 4.36 1uptH1 THR 2200 HB 0.04 0.08 0.19 -0.04 4.32 4.58 1uptH1 THR 2200 HG23 0.02 -0.03 -0.05 -0.04 1.22 1.12 1uptH1 VAL 2201 H 0.08 0.75 0.09 -0.55 8.24 8.61 1uptH1 VAL 2201 HA 0.04 -0.00 0.37 -0.75 4.13 3.79 1uptH1 VAL 2201 HB 0.12 0.06 0.11 -0.04 2.12 2.37 1uptH1 VAL 2201 HG13 0.11 -0.02 -0.13 -0.04 0.97 0.89 1uptH1 VAL 2201 HG23 0.17 0.03 0.01 -0.04 0.95 1.11 1uptH1 LEU 2202 H 0.16 0.52 -0.18 -0.55 8.37 8.32 1uptH1 LEU 2202 HA 0.06 0.08 0.53 -0.75 4.35 4.26 1uptH1 LEU 2202 HB2 0.36 0.12 0.03 -0.04 1.64 2.12 1uptH1 LEU 2202 HB3 -0.04 -0.04 0.07 -0.04 1.64 1.58 1uptH1 LEU 2202 HG 0.12 -0.04 -0.03 -0.04 1.64 1.65 1uptH1 LEU 2202 HD13 0.17 -0.01 -0.03 -0.04 0.93 1.03 1uptH1 LEU 2202 HD23 0.05 -0.01 -0.04 -0.04 0.89 0.86 1uptH1 LYS 2203 H 0.11 0.27 -0.66 -0.55 8.42 7.59 1uptH1 LYS 2203 HA 0.07 0.07 0.33 -0.75 4.32 4.04 1uptH1 LYS 2203 HB2 -0.01 0.07 -0.12 -0.04 1.87 1.78 1uptH1 LYS 2203 HB3 0.01 -0.09 0.12 -0.04 1.79 1.79 1uptH1 LYS 2203 HG2 0.02 0.04 0.02 -0.04 1.46 1.50 1uptH1 LYS 2203 HG3 0.03 0.15 -0.22 -0.04 1.46 1.37 1uptH1 LYS 2203 HD2 0.00 -0.02 -0.04 -0.04 1.69 1.59 1uptH1 LYS 2203 HD3 0.00 -0.06 -0.01 -0.04 1.68 1.58 1uptH1 LYS 2203 HE2 0.00 -0.06 0.01 -0.04 2.99 2.89 1uptH1 LYS 2203 HE3 0.01 0.03 0.01 -0.04 2.99 3.00 1uptH1 PHE 2204 H 0.38 0.39 -0.02 -0.55 8.34 8.54 1uptH1 PHE 2204 HA -0.00 0.07 0.44 -0.75 4.62 4.38 1uptH1 PHE 2204 HB2 -0.01 0.05 0.11 -0.04 3.15 3.25 1uptH1 PHE 2204 HB3 -0.01 -0.05 -0.04 -0.04 3.06 2.93 1uptH1 PHE 2204 HD2 -0.01 -0.00 -0.03 -0.04 7.28 7.19 1uptH1 PHE 2204 HE2 -0.02 0.00 -0.08 -0.04 7.38 7.25 1uptH1 PHE 2204 HZ -0.02 -0.01 -0.06 -0.04 7.32 7.20 1uptH1 PRO 2205 HA 0.04 0.12 0.64 -0.51 4.44 4.73 1uptH1 PRO 2205 HB2 0.05 -0.21 0.06 -0.04 2.28 2.13 1uptH1 PRO 2205 HB3 0.02 0.06 0.16 -0.04 2.02 2.22 1uptH1 PRO 2205 HG2 0.02 0.01 0.12 -0.04 2.03 2.14 1uptH1 PRO 2205 HG3 -0.01 0.11 0.13 -0.04 2.03 2.22 1uptH1 PRO 2205 HD2 0.04 0.03 0.25 -0.04 3.68 3.96 1uptH1 PRO 2205 HD3 -0.09 0.31 0.24 -0.04 3.65 4.07 1uptH1 ASP 2206 H 0.04 0.19 0.17 -0.55 8.40 8.26 1uptH1 ASP 2206 HA 0.04 0.13 0.32 -0.75 4.63 4.36 1uptH1 ASP 2206 HB2 0.02 -0.04 0.12 -0.04 2.71 2.77 1uptH1 ASP 2206 HB3 0.02 0.03 0.02 -0.04 2.70 2.72 1uptH1 ASP 2207 H 0.03 0.08 -0.23 -0.55 8.40 7.73 1uptH1 ASP 2207 HA 0.02 0.11 0.42 -0.75 4.63 4.42 1uptH1 ASP 2207 HB2 0.02 0.05 0.06 -0.04 2.71 2.80 1uptH1 ASP 2207 HB3 0.02 0.00 0.07 -0.04 2.70 2.75 1uptH1 GLN 2208 H 0.07 0.14 -0.19 -0.55 8.47 7.95 1uptH1 GLN 2208 HA 0.06 0.07 0.54 -0.75 4.36 4.27 1uptH1 GLN 2208 HB2 0.23 0.13 0.10 -0.04 2.15 2.58 1uptH1 GLN 2208 HB3 0.23 0.03 0.02 -0.04 2.02 2.26 1uptH1 GLN 2208 HG2 0.08 -0.01 0.01 -0.04 2.40 2.44 1uptH1 GLN 2208 HG3 0.08 -0.07 0.05 -0.04 2.39 2.41 1uptH1 GLN 2208 HE21 0.04 0.03 0.01 -0.04 6.97 7.01 1uptH1 GLN 2208 HE22 0.05 -0.02 0.00 -0.04 7.69 7.68 1uptH1 THR 2209 H 0.07 0.52 -0.18 -0.55 8.28 8.14 1uptH1 THR 2209 HA -0.12 0.04 0.37 -0.75 4.39 3.93 1uptH1 THR 2209 HB 0.01 0.06 0.07 -0.04 4.32 4.42 1uptH1 THR 2209 HG23 -0.04 -0.00 -0.10 -0.04 1.22 1.03 1uptH1 GLN 2210 H 0.01 0.50 -0.18 -0.55 8.47 8.25 1uptH1 GLN 2210 HA -0.01 0.01 0.36 -0.75 4.36 3.97 1uptH1 GLN 2210 HB2 0.00 0.06 0.12 -0.04 2.15 2.29 1uptH1 GLN 2210 HB3 0.01 0.10 0.11 -0.04 2.02 2.19 1uptH1 GLN 2210 HG2 -0.00 -0.02 -0.11 -0.04 2.40 2.22 1uptH1 GLN 2210 HG3 -0.00 -0.02 0.03 -0.04 2.39 2.36 1uptH1 GLN 2210 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.90 1uptH1 GLN 2210 HE22 0.00 -0.00 -0.03 -0.04 7.69 7.62 1uptH1 LYS 2211 H 0.00 0.36 -0.26 -0.55 8.42 7.96 1uptH1 LYS 2211 HA -0.00 0.02 0.45 -0.75 4.32 4.04 1uptH1 LYS 2211 HB2 0.01 0.11 0.19 -0.04 1.87 2.14 1uptH1 LYS 2211 HB3 0.01 -0.03 0.01 -0.04 1.79 1.74 1uptH1 LYS 2211 HG2 0.01 -0.04 0.04 -0.04 1.46 1.43 1uptH1 LYS 2211 HG3 0.01 0.09 0.09 -0.04 1.46 1.61 1uptH1 LYS 2211 HD2 0.02 -0.01 -0.00 -0.04 1.69 1.66 1uptH1 LYS 2211 HD3 0.02 -0.02 -0.00 -0.04 1.68 1.64 1uptH1 LYS 2211 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.95 1uptH1 LYS 2211 HE3 0.02 -0.06 -0.09 -0.04 2.99 2.83 1uptH1 ILE 2212 H -0.04 0.54 -0.11 -0.55 8.25 8.09 1uptH1 ILE 2212 HA -0.03 0.03 0.45 -0.75 4.18 3.87 1uptH1 ILE 2212 HB -0.15 0.10 0.16 -0.04 1.89 1.96 1uptH1 ILE 2212 HG12 -0.08 -0.03 0.02 -0.04 1.49 1.36 1uptH1 ILE 2212 HG13 -0.06 0.04 0.07 -0.04 1.21 1.22 1uptH1 ILE 2212 HG23 -0.15 -0.00 -0.14 -0.04 0.93 0.60 1uptH1 ILE 2212 HD13 -0.36 -0.03 -0.09 -0.04 0.88 0.36 1uptH1 LEU 2213 H -0.05 0.58 -0.09 -0.55 8.37 8.27 1uptH1 LEU 2213 HA -0.03 0.06 0.44 -0.75 4.35 4.07 1uptH1 LEU 2213 HB2 -0.02 0.04 0.10 -0.04 1.64 1.71 1uptH1 LEU 2213 HB3 -0.02 -0.05 0.01 -0.04 1.64 1.54 1uptH1 LEU 2213 HG -0.07 0.27 0.05 -0.04 1.64 1.85 1uptH1 LEU 2213 HD13 -0.03 -0.03 -0.06 -0.04 0.93 0.77 1uptH1 LEU 2213 HD23 -0.07 -0.00 -0.18 -0.04 0.89 0.61 1uptH1 GLU 2214 H -0.01 0.58 -0.12 -0.55 8.60 8.50 1uptH1 GLU 2214 HA -0.01 0.00 0.44 -0.75 4.29 3.97 1uptH1 GLU 2214 HB2 -0.00 -0.02 0.12 -0.04 2.09 2.14 1uptH1 GLU 2214 HB3 -0.00 0.11 0.18 -0.04 1.99 2.23 1uptH1 GLU 2214 HG2 -0.00 0.02 -0.25 -0.04 2.34 2.07 1uptH1 GLU 2214 HG3 -0.00 -0.04 0.03 -0.04 2.34 2.29 1uptH1 ARG 2215 H -0.01 0.42 -0.33 -0.55 8.46 7.99 1uptH1 ARG 2215 HA 0.00 -0.01 0.40 -0.75 4.34 3.99 1uptH1 ARG 2215 HB2 0.00 -0.01 0.11 -0.04 1.90 1.96 1uptH1 ARG 2215 HB3 0.00 0.18 0.16 -0.04 1.80 2.10 1uptH1 ARG 2215 HG2 0.01 0.03 -0.25 -0.04 1.67 1.41 1uptH1 ARG 2215 HG3 0.00 -0.06 0.01 -0.04 1.67 1.58 1uptH1 ARG 2215 HD2 0.01 -0.05 -0.01 -0.04 3.22 3.13 1uptH1 ARG 2215 HD3 0.01 0.02 -0.01 -0.04 3.22 3.20 1uptH1 GLU 2216 H 0.00 0.42 -0.16 -0.55 8.60 8.32 1uptH1 GLU 2216 HA 0.02 0.02 0.45 -0.75 4.29 4.02 1uptH1 GLU 2216 HB2 0.03 0.06 0.11 -0.04 2.09 2.26 1uptH1 GLU 2216 HB3 0.01 0.09 0.17 -0.04 1.99 2.22 1uptH1 GLU 2216 HG2 0.04 0.04 -0.07 -0.04 2.34 2.31 1uptH1 GLU 2216 HG3 0.02 -0.04 -0.18 -0.04 2.34 2.09 1uptH1 ASP 2217 H -0.00 0.40 -0.29 -0.55 8.40 7.96 1uptH1 ASP 2217 HA -0.00 0.02 0.41 -0.75 4.63 4.31 1uptH1 ASP 2217 HB2 -0.00 0.15 0.15 -0.04 2.71 2.97 1uptH1 ASP 2217 HB3 -0.00 -0.07 0.02 -0.04 2.70 2.61 1uptH1 ALA 2218 H -0.00 0.31 -0.21 -0.55 8.40 7.95 1uptH1 ALA 2218 HA -0.00 0.04 0.48 -0.75 4.34 4.10 1uptH1 ALA 2218 HB3 -0.00 -0.01 0.09 -0.04 1.41 1.45 1uptH1 ARG 2219 H -0.00 0.35 -0.47 -0.55 8.46 7.78 1uptH1 ARG 2219 HA -0.01 -0.08 0.58 -0.75 4.34 4.07 1uptH1 ARG 2219 HB2 -0.01 0.01 0.15 -0.04 1.90 2.00 1uptH1 ARG 2219 HB3 -0.01 0.18 0.21 -0.04 1.80 2.14 1uptH1 ARG 2219 HG2 -0.03 -0.02 -0.15 -0.04 1.67 1.43 1uptH1 ARG 2219 HG3 -0.03 -0.06 0.03 -0.04 1.67 1.57 1uptH1 ARG 2219 HD2 -0.03 -0.01 0.03 -0.04 3.22 3.17 1uptH1 ARG 2219 HD3 -0.05 -0.02 0.01 -0.04 3.22 3.12 1uptH1 LEU 2220 H -0.01 0.10 0.14 -0.55 8.37 8.04 1uptH1 LEU 2220 HA -0.01 0.24 0.55 -0.75 4.35 4.37 1uptH1 LEU 2220 HB2 -0.01 -0.05 0.10 -0.04 1.64 1.64 1uptH1 LEU 2220 HB3 -0.01 -0.02 0.05 -0.04 1.64 1.62 1uptH1 LEU 2220 HG -0.01 0.14 0.11 -0.04 1.64 1.83 1uptH1 LEU 2220 HD13 -0.01 -0.03 0.03 -0.04 0.93 0.88 1uptH1 LEU 2220 HD23 -0.01 -0.01 -0.16 -0.04 0.89 0.68