============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. TYR 2 0.840 18.770 41.426 74.004 -99.200 -91.000 HIS 3 0.900 20.139 46.104 81.300 -99.200 -91.000 HIS 7 0.900 28.279 51.216 78.604 -99.200 -91.000 TYR 9 0.840 24.343 50.573 68.074 -99.200 -91.000 TYR 23 0.840 28.727 74.318 67.046 -99.200 -91.000 TRP 41 1.040 12.343 79.514 74.203 -99.200 -91.000 TRP6 41 1.020 12.165 78.437 72.099 -99.200 -91.000 TYR 49 0.840 4.058 73.164 74.672 -99.200 -91.000 HIS 57 0.900 20.021 65.486 78.506 -99.200 -91.000 TYR 62 0.840 17.816 65.169 67.113 -99.200 -91.000 PHE 66 1.000 20.864 73.055 60.607 -99.200 -91.000 PHE 91 1.000 14.439 58.705 67.964 -99.200 -91.000 TYR 95 0.840 -0.173 60.564 74.555 -99.200 -91.000 PHE 102 1.000 7.402 71.579 69.267 -99.200 -91.000 TYR 104 0.840 0.867 80.325 72.195 -99.200 -91.000 TYR 110 0.840 11.905 81.849 63.757 -99.200 -91.000 HIS 120 0.900 12.746 68.309 53.051 -99.200 -91.000 PHE 128 1.000 15.353 61.859 56.445 -99.200 -91.000 PHE 138 1.000 26.628 56.409 77.132 -99.200 -91.000 TYR 142 0.840 27.451 55.799 83.379 -99.200 -91.000 PHE 143 1.000 20.669 57.991 87.414 -99.200 -91.000 HIS 145 0.900 26.704 49.254 87.358 -99.200 -91.000 PHE 159 1.000 21.013 71.301 89.082 -99.200 -91.000 TYR 171 0.840 30.376 71.174 81.014 -99.200 -91.000 TYR 174 0.840 35.063 67.460 79.301 -99.200 -91.000 PHE 184 1.000 26.069 57.056 89.703 -99.200 -91.000 HIS 185 0.900 33.015 61.111 92.149 -99.200 -91.000 TYR 189 0.840 32.679 63.915 97.629 -99.200 -91.000 TRP 196 1.040 33.466 55.704 88.141 -99.200 -91.000 TRP6 196 1.020 31.559 56.201 86.842 -99.200 -91.000 TYR 206 0.840 34.379 56.505 80.341 -99.200 -91.000 HIS 219 0.900 33.749 71.094 92.938 -99.200 -91.000 TYR 222 0.840 26.265 70.938 92.480 -99.200 -91.000 HIS 228 0.900 25.129 79.856 82.966 -99.200 -91.000 TYR 237 0.840 16.639 68.794 87.009 -99.200 -91.000 TYR 242 0.840 12.617 67.019 87.166 -99.200 -91.000 HIS 243 0.900 13.086 62.796 93.830 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oiuB1 ASP 177 HA -0.10 -0.01 0.19 -0.75 4.63 3.95 1oiuB1 ASP 177 HB2 0.16 0.01 0.17 -0.04 2.71 3.01 1oiuB1 ASP 177 HB3 0.07 0.03 0.07 -0.04 2.70 2.82 1oiuB1 TYR 178 H -0.19 0.15 0.12 -0.55 8.29 7.82 1oiuB1 TYR 178 HA 0.04 -0.04 0.35 -0.75 4.56 4.16 1oiuB1 TYR 178 HB2 0.07 0.41 0.32 -0.04 3.06 3.82 1oiuB1 TYR 178 HB3 0.05 -0.10 0.22 -0.04 2.98 3.11 1oiuB1 TYR 178 HD2 0.02 0.03 -0.18 -0.04 7.15 6.97 1oiuB1 TYR 178 HE2 -0.00 0.01 -0.03 -0.04 6.85 6.79 1oiuB1 HIS 179 H 0.15 0.23 -0.26 -0.55 8.41 7.97 1oiuB1 HIS 179 HA 0.08 0.12 0.16 -0.75 4.63 4.24 1oiuB1 HIS 179 HB2 0.03 -0.04 0.09 -0.04 3.26 3.31 1oiuB1 HIS 179 HB3 0.06 0.02 -0.04 -0.04 3.20 3.20 1oiuB1 HIS 179 HD2 0.02 0.00 0.00 -0.04 6.97 6.95 1oiuB1 HIS 179 HE1 0.04 0.00 0.00 -0.04 7.75 7.75 1oiuB1 GLU 180 H 0.13 0.06 -0.13 -0.55 8.60 8.12 1oiuB1 GLU 180 HA 0.15 0.14 0.44 -0.75 4.29 4.26 1oiuB1 GLU 180 HB2 0.07 0.05 0.07 -0.04 2.09 2.25 1oiuB1 GLU 180 HB3 0.07 -0.06 0.09 -0.04 1.99 2.04 1oiuB1 GLU 180 HG2 0.09 -0.00 -0.24 -0.04 2.34 2.15 1oiuB1 GLU 180 HG3 0.10 0.06 0.02 -0.04 2.34 2.48 1oiuB1 ASP 181 H 0.12 0.03 -0.16 -0.55 8.40 7.84 1oiuB1 ASP 181 HA 0.11 0.05 0.39 -0.75 4.63 4.43 1oiuB1 ASP 181 HB2 0.21 0.11 0.12 -0.04 2.71 3.10 1oiuB1 ASP 181 HB3 0.12 0.04 -0.03 -0.04 2.70 2.79 1oiuB1 ILE 182 H 0.16 0.67 -0.17 -0.55 8.25 8.36 1oiuB1 ILE 182 HA 0.13 0.02 0.46 -0.75 4.18 4.04 1oiuB1 ILE 182 HB 0.09 0.12 0.09 -0.04 1.89 2.15 1oiuB1 ILE 182 HG12 0.04 -0.03 0.02 -0.04 1.49 1.47 1oiuB1 ILE 182 HG13 0.11 -0.04 0.04 -0.04 1.21 1.28 1oiuB1 ILE 182 HG23 0.01 -0.01 -0.11 -0.04 0.93 0.77 1oiuB1 ILE 182 HD13 0.07 0.00 -0.05 -0.04 0.88 0.86 1oiuB1 HIS 183 H 0.20 0.52 -0.10 -0.55 8.41 8.48 1oiuB1 HIS 183 HA 0.00 -0.02 0.37 -0.75 4.63 4.23 1oiuB1 HIS 183 HB2 0.07 0.02 0.12 -0.04 3.26 3.43 1oiuB1 HIS 183 HB3 0.09 0.09 0.21 -0.04 3.20 3.55 1oiuB1 HIS 183 HD2 0.09 0.05 -0.12 -0.04 6.97 6.95 1oiuB1 HIS 183 HE1 0.45 -0.06 -0.05 -0.04 7.75 8.05 1oiuB1 THR 184 H 0.18 0.61 -0.09 -0.55 8.28 8.43 1oiuB1 THR 184 HA 0.05 0.02 0.42 -0.75 4.39 4.13 1oiuB1 THR 184 HB 0.13 0.12 0.18 -0.04 4.32 4.70 1oiuB1 THR 184 HG23 0.09 -0.02 -0.10 -0.04 1.22 1.15 1oiuB1 TYR 185 H 0.19 0.53 -0.14 -0.55 8.29 8.32 1oiuB1 TYR 185 HA 0.02 0.01 0.51 -0.75 4.56 4.34 1oiuB1 TYR 185 HB2 0.02 0.03 0.14 -0.04 3.06 3.21 1oiuB1 TYR 185 HB3 0.00 0.08 0.18 -0.04 2.98 3.20 1oiuB1 TYR 185 HD2 0.00 -0.00 0.01 -0.04 7.15 7.12 1oiuB1 TYR 185 HE2 0.01 0.02 -0.01 -0.04 6.85 6.82 1oiuB1 LEU 186 H -0.01 0.68 -0.05 -0.55 8.37 8.44 1oiuB1 LEU 186 HA -0.22 0.03 0.47 -0.75 4.35 3.88 1oiuB1 LEU 186 HB2 -0.32 0.11 0.11 -0.04 1.64 1.50 1oiuB1 LEU 186 HB3 -0.39 -0.12 0.04 -0.04 1.64 1.13 1oiuB1 LEU 186 HG -0.10 0.26 0.06 -0.04 1.64 1.82 1oiuB1 LEU 186 HD13 -0.44 -0.04 -0.10 -0.04 0.93 0.31 1oiuB1 LEU 186 HD23 -0.12 -0.02 -0.04 -0.04 0.89 0.67 1oiuB1 ARG 187 H -0.04 0.53 -0.23 -0.55 8.46 8.17 1oiuB1 ARG 187 HA 0.11 -0.07 0.42 -0.75 4.34 4.05 1oiuB1 ARG 187 HB2 -0.05 0.17 0.20 -0.04 1.90 2.17 1oiuB1 ARG 187 HB3 -0.01 -0.04 0.04 -0.04 1.80 1.75 1oiuB1 ARG 187 HG2 -0.20 0.05 0.04 -0.04 1.67 1.52 1oiuB1 ARG 187 HG3 -0.22 0.03 -0.00 -0.04 1.67 1.44 1oiuB1 ARG 187 HD2 -0.12 -0.11 0.01 -0.04 3.22 2.96 1oiuB1 ARG 187 HD3 -0.12 -0.03 -0.01 -0.04 3.22 3.02 1oiuB1 GLU 188 H -0.04 0.46 -0.11 -0.55 8.60 8.36 1oiuB1 GLU 188 HA -0.01 0.03 0.59 -0.75 4.29 4.14 1oiuB1 GLU 188 HB2 0.02 -0.02 0.14 -0.04 2.09 2.19 1oiuB1 GLU 188 HB3 -0.09 0.15 0.23 -0.04 1.99 2.24 1oiuB1 GLU 188 HG2 -0.05 0.00 -0.26 -0.04 2.34 1.99 1oiuB1 GLU 188 HG3 0.01 -0.04 0.04 -0.04 2.34 2.31 1oiuB1 MET 189 H -0.25 0.56 -0.02 -0.55 8.47 8.22 1oiuB1 MET 189 HA -0.13 0.03 0.33 -0.75 4.52 4.00 1oiuB1 MET 189 HB2 -0.28 0.01 0.15 -0.04 2.15 1.99 1oiuB1 MET 189 HB3 -0.17 0.02 0.05 -0.04 2.03 1.89 1oiuB1 MET 189 HG2 -1.32 0.17 0.05 -0.04 2.63 1.49 1oiuB1 MET 189 HG3 -0.59 -0.00 0.00 -0.04 2.56 1.93 1oiuB1 MET 189 HE3 -0.01 0.01 -0.02 -0.04 2.10 2.04 1oiuB1 GLU 190 H -0.00 0.58 -0.13 -0.55 8.60 8.50 1oiuB1 GLU 190 HA 0.03 0.09 0.39 -0.75 4.29 4.05 1oiuB1 GLU 190 HB2 0.09 -0.07 0.06 -0.04 2.09 2.13 1oiuB1 GLU 190 HB3 0.21 -0.02 0.09 -0.04 1.99 2.23 1oiuB1 GLU 190 HG2 0.09 0.19 0.17 -0.04 2.34 2.75 1oiuB1 GLU 190 HG3 0.03 0.07 -0.08 -0.04 2.34 2.32 1oiuB1 VAL 191 H 0.00 0.30 -0.32 -0.55 8.24 7.67 1oiuB1 VAL 191 HA 0.01 0.03 0.51 -0.75 4.13 3.92 1oiuB1 VAL 191 HB 0.00 0.18 0.19 -0.04 2.12 2.45 1oiuB1 VAL 191 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.86 1oiuB1 VAL 191 HG23 0.02 0.00 0.09 -0.04 0.95 1.01 1oiuB1 LYS 192 H -0.02 0.29 -0.09 -0.55 8.42 8.05 1oiuB1 LYS 192 HA -0.00 0.03 0.48 -0.75 4.32 4.07 1oiuB1 LYS 192 HB2 -0.03 0.08 0.14 -0.04 1.87 2.02 1oiuB1 LYS 192 HB3 -0.01 -0.02 0.03 -0.04 1.79 1.75 1oiuB1 LYS 192 HG2 -0.00 -0.03 0.04 -0.04 1.46 1.42 1oiuB1 LYS 192 HG3 -0.01 0.09 0.07 -0.04 1.46 1.56 1oiuB1 LYS 192 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.65 1oiuB1 LYS 192 HD3 0.01 -0.04 0.00 -0.04 1.68 1.61 1oiuB1 LYS 192 HE2 -0.02 0.08 -0.12 -0.04 2.99 2.89 1oiuB1 LYS 192 HE3 0.01 -0.04 -0.05 -0.04 2.99 2.88 1oiuB1 CYS 193 H -0.00 0.31 -0.36 -0.55 8.50 7.90 1oiuB1 CYS 193 HA 0.01 0.13 0.60 -0.75 4.58 4.57 1oiuB1 CYS 193 HB2 0.01 -0.01 0.06 -0.04 2.97 2.99 1oiuB1 CYS 193 HB3 0.02 -0.07 0.11 -0.04 2.97 2.99 1oiuB1 LYS 194 H 0.01 0.23 -0.46 -0.55 8.42 7.65 1oiuB1 LYS 194 HA 0.03 0.01 0.47 -0.75 4.32 4.08 1oiuB1 LYS 194 HB2 0.02 0.11 0.22 -0.04 1.87 2.18 1oiuB1 LYS 194 HB3 0.02 -0.03 0.09 -0.04 1.79 1.82 1oiuB1 LYS 194 HG2 0.03 0.15 0.02 -0.04 1.46 1.62 1oiuB1 LYS 194 HG3 0.03 -0.12 0.02 -0.04 1.46 1.36 1oiuB1 LYS 194 HD2 0.01 -0.12 -0.00 -0.04 1.69 1.54 1oiuB1 LYS 194 HD3 0.01 -0.03 0.00 -0.04 1.68 1.62 1oiuB1 LYS 194 HE2 -0.00 0.02 -0.00 -0.04 2.99 2.97 1oiuB1 LYS 194 HE3 0.01 0.06 -0.21 -0.04 2.99 2.81 1oiuB1 PRO 195 HA 0.02 0.09 0.46 -0.51 4.44 4.50 1oiuB1 PRO 195 HB2 0.15 0.02 -0.17 -0.04 2.28 2.23 1oiuB1 PRO 195 HB3 0.05 0.04 -0.30 -0.04 2.02 1.76 1oiuB1 PRO 195 HG2 0.09 -0.03 0.03 -0.04 2.03 2.08 1oiuB1 PRO 195 HG3 0.06 0.07 0.05 -0.04 2.03 2.17 1oiuB1 PRO 195 HD2 0.06 0.08 0.18 -0.04 3.68 3.96 1oiuB1 PRO 195 HD3 0.05 0.22 0.30 -0.04 3.65 4.18 1oiuB1 LYS 196 H 0.05 0.15 0.14 -0.55 8.42 8.21 1oiuB1 LYS 196 HA 0.04 0.09 0.56 -0.75 4.32 4.27 1oiuB1 LYS 196 HB2 0.11 0.00 0.20 -0.04 1.87 2.14 1oiuB1 LYS 196 HB3 0.06 -0.12 0.05 -0.04 1.79 1.75 1oiuB1 LYS 196 HG2 0.02 0.07 0.02 -0.04 1.46 1.52 1oiuB1 LYS 196 HG3 0.00 0.07 0.09 -0.04 1.46 1.58 1oiuB1 LYS 196 HD2 0.02 0.06 0.05 -0.04 1.69 1.77 1oiuB1 LYS 196 HD3 0.01 -0.08 0.03 -0.04 1.68 1.60 1oiuB1 LYS 196 HE2 -0.01 0.02 0.01 -0.04 2.99 2.97 1oiuB1 LYS 196 HE3 -0.02 0.08 -0.00 -0.04 2.99 3.01 1oiuB1 VAL 197 H 0.02 0.19 0.17 -0.55 8.24 8.07 1oiuB1 VAL 197 HA 0.01 0.15 0.20 -0.75 4.13 3.73 1oiuB1 VAL 197 HB -0.03 -0.07 0.09 -0.04 2.12 2.07 1oiuB1 VAL 197 HG13 -0.08 -0.03 -0.17 -0.04 0.97 0.65 1oiuB1 VAL 197 HG23 -0.04 0.10 0.04 -0.04 0.95 1.02 1oiuB1 GLY 198 H 0.01 0.09 -0.24 -0.55 8.43 7.75 1oiuB1 GLY 198 HA2 -0.06 0.11 0.43 -0.51 4.01 3.98 1oiuB1 GLY 198 HA3 -0.02 0.03 0.27 -0.51 4.01 3.78 1oiuB1 TYR 199 H 0.08 0.48 -0.41 -0.55 8.29 7.88 1oiuB1 TYR 199 HA -0.01 0.06 0.10 -0.75 4.56 3.96 1oiuB1 TYR 199 HB2 -0.01 0.17 0.03 -0.04 3.06 3.22 1oiuB1 TYR 199 HB3 -0.01 0.04 0.09 -0.04 2.98 3.06 1oiuB1 TYR 199 HD2 0.01 0.17 -0.22 -0.04 7.15 7.06 1oiuB1 TYR 199 HE2 0.03 -0.04 -0.07 -0.04 6.85 6.72 1oiuB1 MET 200 H -0.54 0.15 -0.18 -0.55 8.47 7.34 1oiuB1 MET 200 HA -0.09 0.10 0.28 -0.75 4.52 4.05 1oiuB1 MET 200 HB2 -0.49 0.02 0.04 -0.04 2.15 1.68 1oiuB1 MET 200 HB3 -0.20 -0.00 0.01 -0.04 2.03 1.80 1oiuB1 MET 200 HG2 -0.10 -0.19 -0.08 -0.04 2.63 2.22 1oiuB1 MET 200 HG3 -0.06 0.11 -0.01 -0.04 2.56 2.55 1oiuB1 MET 200 HE3 -0.02 0.00 -0.16 -0.04 2.10 1.88 1oiuB1 LYS 201 H -0.09 0.17 -0.20 -0.55 8.42 7.75 1oiuB1 LYS 201 HA -0.03 0.02 0.44 -0.75 4.32 4.00 1oiuB1 LYS 201 HB2 -0.03 0.20 0.10 -0.04 1.87 2.09 1oiuB1 LYS 201 HB3 -0.02 -0.01 0.03 -0.04 1.79 1.75 1oiuB1 LYS 201 HG2 -0.04 -0.01 0.04 -0.04 1.46 1.41 1oiuB1 LYS 201 HG3 -0.06 -0.11 0.03 -0.04 1.46 1.29 1oiuB1 LYS 201 HD2 -0.06 0.00 0.04 -0.04 1.69 1.62 1oiuB1 LYS 201 HD3 -0.04 0.03 0.03 -0.04 1.68 1.66 1oiuB1 LYS 201 HE2 -0.04 -0.00 0.01 -0.04 2.99 2.92 1oiuB1 LYS 201 HE3 -0.05 -0.04 0.00 -0.04 2.99 2.86 1oiuB1 LYS 202 H 0.02 0.27 -0.42 -0.55 8.42 7.74 1oiuB1 LYS 202 HA 0.01 0.08 0.57 -0.75 4.32 4.23 1oiuB1 LYS 202 HB2 0.06 0.13 0.03 -0.04 1.87 2.05 1oiuB1 LYS 202 HB3 0.02 -0.06 0.12 -0.04 1.79 1.84 1oiuB1 LYS 202 HG2 0.01 -0.04 -0.14 -0.04 1.46 1.25 1oiuB1 LYS 202 HG3 0.02 0.07 -0.07 -0.04 1.46 1.44 1oiuB1 LYS 202 HD2 0.02 0.04 -0.01 -0.04 1.69 1.69 1oiuB1 LYS 202 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.58 1oiuB1 LYS 202 HE2 0.00 -0.04 -0.04 -0.04 2.99 2.87 1oiuB1 LYS 202 HE3 0.02 0.00 -0.11 -0.04 2.99 2.86 1oiuB1 GLN 203 H 0.04 0.42 -0.36 -0.55 8.47 8.02 1oiuB1 GLN 203 HA 0.05 0.11 0.90 -0.75 4.36 4.67 1oiuB1 GLN 203 HB2 0.08 0.21 0.23 -0.04 2.15 2.62 1oiuB1 GLN 203 HB3 0.08 -0.28 0.09 -0.04 2.02 1.87 1oiuB1 GLN 203 HG2 0.20 0.19 -0.14 -0.04 2.40 2.61 1oiuB1 GLN 203 HG3 0.29 -0.11 -0.07 -0.04 2.39 2.46 1oiuB1 GLN 203 HE21 0.03 0.44 0.21 -0.04 6.97 7.62 1oiuB1 GLN 203 HE22 0.07 0.36 0.05 -0.04 7.69 8.13 1oiuB1 PRO 204 HA 0.01 0.14 0.39 -0.51 4.44 4.46 1oiuB1 PRO 204 HB2 0.01 -0.02 0.00 -0.04 2.28 2.23 1oiuB1 PRO 204 HB3 0.01 0.05 0.10 -0.04 2.02 2.14 1oiuB1 PRO 204 HG2 0.02 -0.10 0.09 -0.04 2.03 2.00 1oiuB1 PRO 204 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 1oiuB1 PRO 204 HD2 0.03 0.01 0.29 -0.04 3.68 3.97 1oiuB1 PRO 204 HD3 0.02 0.32 0.19 -0.04 3.65 4.14 1oiuB1 ASP 205 H 0.03 0.07 -0.08 -0.55 8.40 7.88 1oiuB1 ASP 205 HA 0.02 0.25 0.66 -0.75 4.63 4.80 1oiuB1 ASP 205 HB2 0.02 0.01 0.01 -0.04 2.71 2.71 1oiuB1 ASP 205 HB3 0.03 0.03 0.13 -0.04 2.70 2.84 1oiuB1 ILE 206 H 0.04 0.17 -0.06 -0.55 8.25 7.85 1oiuB1 ILE 206 HA 0.03 0.16 1.14 -0.75 4.18 4.76 1oiuB1 ILE 206 HB 0.06 -0.04 0.07 -0.04 1.89 1.94 1oiuB1 ILE 206 HG12 0.08 -0.02 0.07 -0.04 1.49 1.58 1oiuB1 ILE 206 HG13 0.10 0.06 -0.10 -0.04 1.21 1.23 1oiuB1 ILE 206 HG23 0.05 -0.01 -0.19 -0.04 0.93 0.75 1oiuB1 ILE 206 HD13 0.14 0.01 -0.05 -0.04 0.88 0.94 1oiuB1 THR 207 H 0.03 0.05 0.23 -0.55 8.28 8.04 1oiuB1 THR 207 HA -0.00 0.36 0.88 -0.75 4.39 4.88 1oiuB1 THR 207 HB -0.00 -0.02 0.17 -0.04 4.32 4.42 1oiuB1 THR 207 HG23 0.00 0.08 -0.15 -0.04 1.22 1.11 1oiuB1 ASN 208 H -0.02 0.26 0.18 -0.55 8.53 8.40 1oiuB1 ASN 208 HA -0.01 0.12 0.56 -0.75 4.76 4.68 1oiuB1 ASN 208 HB2 -0.01 0.02 0.16 -0.04 2.88 3.01 1oiuB1 ASN 208 HB3 0.00 0.03 0.09 -0.04 2.79 2.87 1oiuB1 ASN 208 HD21 -0.07 0.07 0.02 -0.04 7.03 7.00 1oiuB1 ASN 208 HD22 -0.04 0.04 0.07 -0.04 7.74 7.76 1oiuB1 SER 209 H 0.01 0.12 -0.09 -0.55 8.46 7.95 1oiuB1 SER 209 HA 0.04 0.14 0.51 -0.75 4.49 4.43 1oiuB1 SER 209 HB2 0.01 -0.02 0.08 -0.04 3.95 3.98 1oiuB1 SER 209 HB3 0.02 0.07 0.03 -0.04 3.93 4.00 1oiuB1 MET 210 H 0.03 0.05 -0.14 -0.55 8.47 7.86 1oiuB1 MET 210 HA 0.03 0.09 0.55 -0.75 4.52 4.44 1oiuB1 MET 210 HB2 0.04 0.05 0.18 -0.04 2.15 2.38 1oiuB1 MET 210 HB3 0.03 0.03 0.09 -0.04 2.03 2.15 1oiuB1 MET 210 HG2 0.02 0.06 0.09 -0.04 2.63 2.75 1oiuB1 MET 210 HG3 0.02 -0.07 0.13 -0.04 2.56 2.59 1oiuB1 MET 210 HE3 0.02 -0.01 0.10 -0.04 2.10 2.16 1oiuB1 ARG 211 H 0.05 0.39 -0.21 -0.55 8.46 8.14 1oiuB1 ARG 211 HA 0.09 0.01 0.51 -0.75 4.34 4.20 1oiuB1 ARG 211 HB2 0.09 0.01 0.10 -0.04 1.90 2.06 1oiuB1 ARG 211 HB3 0.06 0.12 0.22 -0.04 1.80 2.17 1oiuB1 ARG 211 HG2 0.09 0.03 -0.08 -0.04 1.67 1.67 1oiuB1 ARG 211 HG3 0.13 -0.03 0.02 -0.04 1.67 1.76 1oiuB1 ARG 211 HD2 0.17 -0.00 -0.02 -0.04 3.22 3.32 1oiuB1 ARG 211 HD3 0.06 -0.09 0.03 -0.04 3.22 3.18 1oiuB1 ALA 212 H 0.07 0.53 0.04 -0.55 8.40 8.50 1oiuB1 ALA 212 HA 0.08 0.17 0.62 -0.75 4.34 4.45 1oiuB1 ALA 212 HB3 0.13 0.01 0.18 -0.04 1.41 1.68 1oiuB1 ILE 213 H 0.07 0.52 -0.15 -0.55 8.25 8.14 1oiuB1 ILE 213 HA 0.10 -0.00 0.44 -0.75 4.18 3.97 1oiuB1 ILE 213 HB 0.05 0.10 0.20 -0.04 1.89 2.19 1oiuB1 ILE 213 HG12 0.05 -0.01 0.03 -0.04 1.49 1.52 1oiuB1 ILE 213 HG13 0.06 0.01 0.05 -0.04 1.21 1.30 1oiuB1 ILE 213 HG23 0.03 -0.01 -0.09 -0.04 0.93 0.82 1oiuB1 ILE 213 HD13 0.02 -0.02 -0.05 -0.04 0.88 0.79 1oiuB1 LEU 214 H 0.09 0.50 -0.13 -0.55 8.37 8.28 1oiuB1 LEU 214 HA 0.22 -0.01 0.47 -0.75 4.35 4.27 1oiuB1 LEU 214 HB2 0.10 -0.01 0.10 -0.04 1.64 1.79 1oiuB1 LEU 214 HB3 0.12 0.17 0.21 -0.04 1.64 2.09 1oiuB1 LEU 214 HG 0.20 0.00 -0.27 -0.04 1.64 1.53 1oiuB1 LEU 214 HD13 0.27 -0.04 -0.02 -0.04 0.93 1.09 1oiuB1 LEU 214 HD23 0.10 -0.01 -0.04 -0.04 0.89 0.90 1oiuB1 VAL 215 H 0.11 0.70 -0.00 -0.55 8.24 8.49 1oiuB1 VAL 215 HA 0.08 -0.01 0.36 -0.75 4.13 3.80 1oiuB1 VAL 215 HB 0.04 0.09 0.10 -0.04 2.12 2.31 1oiuB1 VAL 215 HG13 -0.03 -0.02 -0.23 -0.04 0.97 0.65 1oiuB1 VAL 215 HG23 0.05 0.09 0.04 -0.04 0.95 1.09 1oiuB1 ASP 216 H 0.10 0.63 -0.16 -0.55 8.40 8.42 1oiuB1 ASP 216 HA 0.05 -0.05 0.44 -0.75 4.63 4.32 1oiuB1 ASP 216 HB2 0.08 0.10 0.14 -0.04 2.71 2.99 1oiuB1 ASP 216 HB3 0.13 0.16 0.15 -0.04 2.70 3.10 1oiuB1 TRP 217 H 0.31 0.58 -0.17 -0.55 7.97 8.14 1oiuB1 TRP 217 HA 0.04 -0.01 0.57 -0.75 4.62 4.46 1oiuB1 TRP 217 HB2 0.04 0.02 0.15 -0.04 3.23 3.39 1oiuB1 TRP 217 HB3 0.04 0.18 0.22 -0.04 3.23 3.64 1oiuB1 TRP 217 HD1 0.04 -0.02 0.06 -0.04 7.22 7.25 1oiuB1 TRP 217 HE1 0.04 0.09 0.01 -0.04 10.20 10.30 1oiuB1 TRP 217 HE3 0.06 0.08 -0.04 -0.04 7.59 7.65 1oiuB1 TRP 217 HZ2 0.09 0.16 -0.26 -0.04 7.44 7.39 1oiuB1 TRP 217 HZ3 0.08 -0.03 -0.11 -0.04 7.13 7.03 1oiuB1 TRP 217 HH2 0.14 -0.02 -0.11 -0.04 7.19 7.16 1oiuB1 LEU 218 H 0.15 0.59 -0.06 -0.55 8.37 8.50 1oiuB1 LEU 218 HA -0.48 -0.01 0.46 -0.75 4.35 3.56 1oiuB1 LEU 218 HB2 -0.00 0.14 0.13 -0.04 1.64 1.87 1oiuB1 LEU 218 HB3 -0.07 -0.06 -0.01 -0.04 1.64 1.46 1oiuB1 LEU 218 HG 0.22 0.17 0.00 -0.04 1.64 2.00 1oiuB1 LEU 218 HD13 0.06 -0.02 -0.09 -0.04 0.93 0.84 1oiuB1 LEU 218 HD23 -0.14 -0.03 -0.09 -0.04 0.89 0.59 1oiuB1 VAL 219 H -0.03 0.58 -0.18 -0.55 8.24 8.07 1oiuB1 VAL 219 HA -0.03 -0.01 0.46 -0.75 4.13 3.80 1oiuB1 VAL 219 HB 0.01 0.17 0.12 -0.04 2.12 2.38 1oiuB1 VAL 219 HG13 0.03 -0.03 -0.22 -0.04 0.97 0.71 1oiuB1 VAL 219 HG23 -0.02 0.06 -0.02 -0.04 0.95 0.94 1oiuB1 GLU 220 H -0.05 0.44 -0.16 -0.55 8.60 8.29 1oiuB1 GLU 220 HA -0.03 -0.01 0.40 -0.75 4.29 3.90 1oiuB1 GLU 220 HB2 -0.11 0.23 0.22 -0.04 2.09 2.40 1oiuB1 GLU 220 HB3 -0.01 -0.04 0.03 -0.04 1.99 1.92 1oiuB1 GLU 220 HG2 0.04 -0.06 0.07 -0.04 2.34 2.34 1oiuB1 GLU 220 HG3 0.07 0.19 0.14 -0.04 2.34 2.70 1oiuB1 VAL 221 H -0.41 0.61 -0.05 -0.55 8.24 7.85 1oiuB1 VAL 221 HA -0.12 0.01 0.48 -0.75 4.13 3.74 1oiuB1 VAL 221 HB -0.42 0.09 0.15 -0.04 2.12 1.90 1oiuB1 VAL 221 HG13 -0.08 -0.02 -0.15 -0.04 0.97 0.68 1oiuB1 VAL 221 HG23 -1.23 0.05 -0.02 -0.04 0.95 -0.29 1oiuB1 GLY 222 H -0.10 0.75 -0.11 -0.55 8.43 8.43 1oiuB1 GLY 222 HA2 0.04 -0.06 0.38 -0.51 4.01 3.86 1oiuB1 GLY 222 HA3 0.00 0.07 0.25 -0.51 4.01 3.83 1oiuB1 GLU 223 H -0.02 0.52 -0.18 -0.55 8.60 8.38 1oiuB1 GLU 223 HA 0.01 0.02 0.51 -0.75 4.29 4.08 1oiuB1 GLU 223 HB2 -0.02 0.10 0.17 -0.04 2.09 2.30 1oiuB1 GLU 223 HB3 -0.01 -0.04 0.03 -0.04 1.99 1.93 1oiuB1 GLU 224 H -0.06 0.62 -0.04 -0.55 8.60 8.57 1oiuB1 GLU 224 HA -0.16 -0.01 0.39 -0.75 4.29 3.76 1oiuB1 GLU 224 HB2 -0.12 0.05 0.15 -0.04 2.09 2.13 1oiuB1 GLU 224 HB3 -0.19 0.09 0.18 -0.04 1.99 2.03 1oiuB1 GLU 224 HG2 -0.21 -0.04 -0.00 -0.04 2.34 2.04 1oiuB1 GLU 224 HG3 -0.87 -0.02 -0.13 -0.04 2.34 1.29 1oiuB1 TYR 225 H 0.06 0.48 -0.20 -0.55 8.29 8.07 1oiuB1 TYR 225 HA -0.05 0.16 0.79 -0.75 4.56 4.71 1oiuB1 TYR 225 HB2 -0.08 0.04 0.04 -0.04 3.06 3.01 1oiuB1 TYR 225 HB3 -0.07 -0.03 0.12 -0.04 2.98 2.97 1oiuB1 TYR 225 HD2 -0.12 0.14 0.02 -0.04 7.15 7.14 1oiuB1 TYR 225 HE2 -0.10 -0.04 -0.03 -0.04 6.85 6.64 1oiuB1 LYS 226 H 0.01 0.33 -0.53 -0.55 8.42 7.67 1oiuB1 LYS 226 HA 0.03 0.04 0.35 -0.75 4.32 3.98 1oiuB1 LYS 226 HB2 0.03 0.06 0.00 -0.04 1.87 1.92 1oiuB1 LYS 226 HB3 0.02 -0.09 0.16 -0.04 1.79 1.83 1oiuB1 LYS 226 HG2 -0.02 -0.06 0.04 -0.04 1.46 1.38 1oiuB1 LYS 226 HG3 -0.03 0.18 -0.09 -0.04 1.46 1.49 1oiuB1 LYS 226 HD2 -0.01 0.01 -0.10 -0.04 1.69 1.55 1oiuB1 LYS 226 HD3 -0.02 -0.07 -0.01 -0.04 1.68 1.54 1oiuB1 LYS 226 HE2 -0.04 -0.08 -0.00 -0.04 2.99 2.83 1oiuB1 LYS 226 HE3 -0.05 0.09 0.00 -0.04 2.99 2.99 1oiuB1 LEU 227 H 0.07 0.57 0.00 -0.55 8.37 8.47 1oiuB1 LEU 227 HA 0.08 0.10 0.54 -0.75 4.35 4.31 1oiuB1 LEU 227 HB2 0.07 -0.05 0.02 -0.04 1.64 1.63 1oiuB1 LEU 227 HB3 0.08 -0.10 0.05 -0.04 1.64 1.64 1oiuB1 LEU 227 HG 0.12 0.02 -0.10 -0.04 1.64 1.64 1oiuB1 LEU 227 HD13 0.08 -0.02 -0.09 -0.04 0.93 0.86 1oiuB1 LEU 227 HD23 0.09 0.03 -0.08 -0.04 0.89 0.89 1oiuB1 GLN 228 H 0.07 0.11 0.12 -0.55 8.47 8.22 1oiuB1 GLN 228 HA 0.09 0.14 0.52 -0.75 4.36 4.35 1oiuB1 GLN 228 HB2 0.07 -0.06 0.08 -0.04 2.15 2.20 1oiuB1 GLN 228 HB3 0.07 -0.15 0.07 -0.04 2.02 1.97 1oiuB1 GLN 228 HG2 0.06 0.05 0.08 -0.04 2.40 2.54 1oiuB1 GLN 228 HG3 0.04 0.10 0.03 -0.04 2.39 2.52 1oiuB1 GLN 228 HE21 0.05 0.02 -0.01 -0.04 6.97 6.98 1oiuB1 GLN 228 HE22 0.05 0.06 -0.00 -0.04 7.69 7.76 1oiuB1 ASN 229 H 0.12 0.22 0.14 -0.55 8.53 8.46 1oiuB1 ASN 229 HA 0.13 0.14 0.54 -0.75 4.76 4.82 1oiuB1 ASN 229 HB2 0.14 -0.02 0.09 -0.04 2.88 3.04 1oiuB1 ASN 229 HB3 0.20 -0.00 -0.04 -0.04 2.79 2.91 1oiuB1 ASN 229 HD21 0.09 0.06 -0.05 -0.04 7.03 7.08 1oiuB1 ASN 229 HD22 0.24 -0.03 -0.04 -0.04 7.74 7.87 1oiuB1 GLU 230 H 0.07 0.14 -0.15 -0.55 8.60 8.11 1oiuB1 GLU 230 HA 0.02 -0.02 0.37 -0.75 4.29 3.91 1oiuB1 GLU 230 HB2 0.01 0.00 0.04 -0.04 2.09 2.10 1oiuB1 GLU 230 HB3 0.05 0.03 0.01 -0.04 1.99 2.04 1oiuB1 GLU 230 HG2 0.04 0.09 -0.06 -0.04 2.34 2.37 1oiuB1 GLU 230 HG3 0.07 0.08 -0.21 -0.04 2.34 2.23 1oiuB1 THR 231 H 0.07 0.11 -0.46 -0.55 8.28 7.44 1oiuB1 THR 231 HA 0.04 0.11 0.27 -0.75 4.39 4.05 1oiuB1 THR 231 HB 0.06 0.21 0.02 -0.04 4.32 4.57 1oiuB1 THR 231 HG23 0.07 0.01 -0.26 -0.04 1.22 1.00 1oiuB1 LEU 232 H 0.06 0.35 -0.21 -0.55 8.37 8.01 1oiuB1 LEU 232 HA -0.03 0.04 0.42 -0.75 4.35 4.02 1oiuB1 LEU 232 HB2 0.03 0.05 0.08 -0.04 1.64 1.75 1oiuB1 LEU 232 HB3 0.03 0.10 0.09 -0.04 1.64 1.82 1oiuB1 LEU 232 HG -0.03 0.02 -0.12 -0.04 1.64 1.47 1oiuB1 LEU 232 HD13 -0.05 -0.01 -0.06 -0.04 0.93 0.78 1oiuB1 LEU 232 HD23 -0.10 -0.01 -0.16 -0.04 0.89 0.58 1oiuB1 HIS 233 H 0.17 0.48 -0.11 -0.55 8.41 8.41 1oiuB1 HIS 233 HA -0.05 0.04 0.43 -0.75 4.63 4.30 1oiuB1 HIS 233 HB2 -0.04 0.10 0.14 -0.04 3.26 3.42 1oiuB1 HIS 233 HB3 -0.04 -0.07 0.02 -0.04 3.20 3.06 1oiuB1 HIS 233 HD2 -0.02 -0.08 0.05 -0.04 6.97 6.88 1oiuB1 HIS 233 HE1 -0.00 0.07 -0.13 -0.04 7.75 7.65 1oiuB1 LEU 234 H -0.04 0.56 -0.17 -0.55 8.37 8.17 1oiuB1 LEU 234 HA -0.31 0.07 0.46 -0.75 4.35 3.82 1oiuB1 LEU 234 HB2 -0.19 0.07 0.18 -0.04 1.64 1.66 1oiuB1 LEU 234 HB3 -0.63 0.01 0.02 -0.04 1.64 1.00 1oiuB1 LEU 234 HG -0.05 -0.03 0.02 -0.04 1.64 1.55 1oiuB1 LEU 234 HD13 0.10 -0.02 -0.06 -0.04 0.93 0.91 1oiuB1 LEU 234 HD23 -0.14 0.05 0.06 -0.04 0.89 0.82 1oiuB1 ALA 235 H -0.22 0.54 -0.09 -0.55 8.40 8.08 1oiuB1 ALA 235 HA -0.35 0.05 0.35 -0.75 4.34 3.64 1oiuB1 ALA 235 HB3 -0.08 0.01 -0.00 -0.04 1.41 1.30 1oiuB1 VAL 236 H -0.13 0.48 -0.23 -0.55 8.24 7.81 1oiuB1 VAL 236 HA -0.02 -0.02 0.46 -0.75 4.13 3.80 1oiuB1 VAL 236 HB -0.09 0.09 0.12 -0.04 2.12 2.21 1oiuB1 VAL 236 HG13 -0.00 -0.00 -0.06 -0.04 0.97 0.86 1oiuB1 VAL 236 HG23 -0.07 0.02 0.01 -0.04 0.95 0.88 1oiuB1 ASN 237 H -0.13 0.49 -0.13 -0.55 8.53 8.21 1oiuB1 ASN 237 HA 0.02 0.02 0.52 -0.75 4.76 4.57 1oiuB1 ASN 237 HB2 -0.02 -0.04 0.14 -0.04 2.88 2.91 1oiuB1 ASN 237 HB3 -0.16 0.12 0.21 -0.04 2.79 2.92 1oiuB1 ASN 237 HD21 0.05 0.35 0.09 -0.04 7.03 7.48 1oiuB1 ASN 237 HD22 0.04 -0.11 0.08 -0.04 7.74 7.71 1oiuB1 TYR 238 H -0.19 0.51 -0.17 -0.55 8.29 7.89 1oiuB1 TYR 238 HA -0.03 0.09 0.36 -0.75 4.56 4.23 1oiuB1 TYR 238 HB2 -0.06 0.07 0.15 -0.04 3.06 3.18 1oiuB1 TYR 238 HB3 -0.06 -0.08 0.01 -0.04 2.98 2.82 1oiuB1 TYR 238 HD2 -0.08 -0.02 -0.02 -0.04 7.15 6.99 1oiuB1 TYR 238 HE2 -0.14 -0.01 -0.09 -0.04 6.85 6.57 1oiuB1 ILE 239 H 0.06 0.54 -0.11 -0.55 8.25 8.20 1oiuB1 ILE 239 HA 0.05 -0.02 0.44 -0.75 4.18 3.90 1oiuB1 ILE 239 HB 0.05 0.13 0.17 -0.04 1.89 2.19 1oiuB1 ILE 239 HG12 0.00 -0.10 -0.11 -0.04 1.49 1.24 1oiuB1 ILE 239 HG13 0.02 0.12 0.07 -0.04 1.21 1.38 1oiuB1 ILE 239 HG23 0.07 -0.03 -0.14 -0.04 0.93 0.79 1oiuB1 ILE 239 HD13 0.04 -0.02 -0.10 -0.04 0.88 0.76 1oiuB1 ASP 240 H 0.06 0.64 -0.07 -0.55 8.40 8.48 1oiuB1 ASP 240 HA -0.06 -0.04 0.38 -0.75 4.63 4.15 1oiuB1 ASP 240 HB2 0.08 0.16 0.16 -0.04 2.71 3.07 1oiuB1 ASP 240 HB3 0.17 -0.03 0.03 -0.04 2.70 2.83 1oiuB1 ARG 241 H 0.04 0.52 -0.24 -0.55 8.46 8.23 1oiuB1 ARG 241 HA -0.05 -0.00 0.53 -0.75 4.34 4.07 1oiuB1 ARG 241 HB2 0.06 0.08 0.15 -0.04 1.90 2.15 1oiuB1 ARG 241 HB3 0.00 -0.02 -0.02 -0.04 1.80 1.72 1oiuB1 ARG 241 HG2 0.01 0.00 -0.13 -0.04 1.67 1.51 1oiuB1 ARG 241 HG3 0.04 -0.06 0.02 -0.04 1.67 1.63 1oiuB1 ARG 241 HD2 0.05 0.30 0.05 -0.04 3.22 3.57 1oiuB1 ARG 241 HD3 0.10 -0.05 -0.10 -0.04 3.22 3.13 1oiuB1 PHE 242 H 0.12 0.58 -0.10 -0.55 8.34 8.38 1oiuB1 PHE 242 HA -0.09 0.03 0.44 -0.75 4.62 4.25 1oiuB1 PHE 242 HB2 -0.06 0.11 0.15 -0.04 3.15 3.31 1oiuB1 PHE 242 HB3 -0.06 0.05 0.20 -0.04 3.06 3.20 1oiuB1 PHE 242 HD2 -0.07 0.05 -0.10 -0.04 7.28 7.12 1oiuB1 PHE 242 HE2 -0.05 -0.01 -0.20 -0.04 7.38 7.07 1oiuB1 PHE 242 HZ -0.04 -0.05 -0.08 -0.04 7.32 7.11 1oiuB1 LEU 243 H -0.03 0.72 -0.02 -0.55 8.37 8.49 1oiuB1 LEU 243 HA -0.10 0.19 0.49 -0.75 4.35 4.17 1oiuB1 LEU 243 HB2 -0.65 0.06 0.04 -0.04 1.64 1.05 1oiuB1 LEU 243 HB3 -0.18 -0.08 0.03 -0.04 1.64 1.37 1oiuB1 LEU 243 HG 0.09 0.20 0.07 -0.04 1.64 1.96 1oiuB1 LEU 243 HD13 0.18 -0.04 -0.08 -0.04 0.93 0.94 1oiuB1 LEU 243 HD23 0.17 -0.02 -0.03 -0.04 0.89 0.97 1oiuB1 SER 244 H -0.37 0.31 -0.59 -0.55 8.46 7.26 1oiuB1 SER 244 HA -0.22 -0.05 0.55 -0.75 4.49 4.01 1oiuB1 SER 244 HB2 -0.13 0.31 0.19 -0.04 3.95 4.28 1oiuB1 SER 244 HB3 -0.06 -0.09 0.14 -0.04 3.93 3.88 1oiuB1 SER 245 H -0.23 0.34 -0.28 -0.55 8.46 7.74 1oiuB1 SER 245 HA -0.10 0.17 0.95 -0.75 4.49 4.76 1oiuB1 SER 245 HB2 -0.12 -0.08 0.11 -0.04 3.95 3.81 1oiuB1 SER 245 HB3 -0.12 0.01 -0.08 -0.04 3.93 3.71 1oiuB1 MET 246 H -0.30 0.45 0.16 -0.55 8.47 8.23 1oiuB1 MET 246 HA -0.18 0.11 0.96 -0.75 4.52 4.65 1oiuB1 MET 246 HB2 -0.76 -0.01 0.01 -0.04 2.15 1.34 1oiuB1 MET 246 HB3 -0.31 -0.03 -0.05 -0.04 2.03 1.61 1oiuB1 MET 246 HG2 -0.65 0.03 -0.07 -0.04 2.63 1.90 1oiuB1 MET 246 HG3 -1.48 -0.06 -0.02 -0.04 2.56 0.96 1oiuB1 MET 246 HE3 -0.11 -0.02 -0.02 -0.04 2.10 1.91 1oiuB1 SER 247 H -0.06 0.16 0.14 -0.55 8.46 8.15 1oiuB1 SER 247 HA 0.02 0.09 0.66 -0.75 4.49 4.50 1oiuB1 SER 247 HB2 -0.01 0.00 0.17 -0.04 3.95 4.07 1oiuB1 SER 247 HB3 0.01 0.00 -0.00 -0.04 3.93 3.90 1oiuB1 VAL 248 H 0.06 0.22 0.17 -0.55 8.24 8.13 1oiuB1 VAL 248 HA 0.07 0.13 0.87 -0.75 4.13 4.44 1oiuB1 VAL 248 HB 0.10 -0.01 0.00 -0.04 2.12 2.17 1oiuB1 VAL 248 HG13 0.06 0.02 -0.25 -0.04 0.97 0.76 1oiuB1 VAL 248 HG23 0.23 0.08 -0.33 -0.04 0.95 0.89 1oiuB1 LEU 249 H 0.04 0.17 0.08 -0.55 8.37 8.12 1oiuB1 LEU 249 HA 0.03 0.13 0.65 -0.75 4.35 4.41 1oiuB1 LEU 249 HB2 0.03 -0.02 0.06 -0.04 1.64 1.68 1oiuB1 LEU 249 HB3 0.03 -0.04 0.07 -0.04 1.64 1.65 1oiuB1 LEU 249 HG 0.03 0.04 0.02 -0.04 1.64 1.69 1oiuB1 LEU 249 HD13 0.02 0.02 0.01 -0.04 0.93 0.93 1oiuB1 LEU 249 HD23 0.02 0.02 -0.05 -0.04 0.89 0.84 1oiuB1 ARG 250 H 0.03 0.23 0.14 -0.55 8.46 8.31 1oiuB1 ARG 250 HA 0.03 0.07 0.28 -0.75 4.34 3.97 1oiuB1 ARG 250 HB2 0.02 0.01 0.13 -0.04 1.90 2.00 1oiuB1 ARG 250 HB3 0.02 0.22 0.18 -0.04 1.80 2.18 1oiuB1 ARG 250 HG2 0.01 -0.12 0.13 -0.04 1.67 1.65 1oiuB1 ARG 250 HG3 0.01 0.03 -0.07 -0.04 1.67 1.59 1oiuB1 ARG 250 HD2 0.00 0.01 0.04 -0.04 3.22 3.23 1oiuB1 ARG 250 HD3 0.00 0.00 0.05 -0.04 3.22 3.24 1oiuB1 GLY 251 H 0.03 0.10 -0.17 -0.55 8.43 7.84 1oiuB1 GLY 251 HA2 0.02 0.11 0.40 -0.51 4.01 4.04 1oiuB1 GLY 251 HA3 0.03 0.06 0.28 -0.51 4.01 3.88 1oiuB1 LYS 252 H 0.05 0.51 -0.46 -0.55 8.42 7.97 1oiuB1 LYS 252 HA 0.10 0.16 0.89 -0.75 4.32 4.72 1oiuB1 LYS 252 HB2 0.03 0.08 0.03 -0.04 1.87 1.97 1oiuB1 LYS 252 HB3 -0.02 -0.02 0.09 -0.04 1.79 1.80 1oiuB1 LYS 252 HG2 0.05 -0.07 -0.17 -0.04 1.46 1.24 1oiuB1 LYS 252 HG3 0.03 0.03 -0.02 -0.04 1.46 1.46 1oiuB1 LYS 252 HD2 -0.01 -0.05 0.03 -0.04 1.69 1.62 1oiuB1 LYS 252 HD3 0.18 0.15 -0.15 -0.04 1.68 1.82 1oiuB1 LYS 252 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 1oiuB1 LYS 252 HE3 0.10 -0.00 -0.02 -0.04 2.99 3.02 1oiuB1 LEU 253 H 0.05 0.41 -0.07 -0.55 8.37 8.21 1oiuB1 LEU 253 HA 0.02 0.08 0.37 -0.75 4.35 4.07 1oiuB1 LEU 253 HB2 0.05 0.03 0.03 -0.04 1.64 1.71 1oiuB1 LEU 253 HB3 0.03 0.09 0.13 -0.04 1.64 1.85 1oiuB1 LEU 253 HG 0.06 -0.03 -0.20 -0.04 1.64 1.43 1oiuB1 LEU 253 HD13 0.08 0.00 -0.01 -0.04 0.93 0.96 1oiuB1 LEU 253 HD23 0.06 0.00 -0.12 -0.04 0.89 0.79 1oiuB1 GLN 254 H 0.06 0.21 -0.19 -0.55 8.47 8.01 1oiuB1 GLN 254 HA 0.04 0.08 0.43 -0.75 4.36 4.16 1oiuB1 GLN 254 HB2 -0.11 0.04 0.06 -0.04 2.15 2.11 1oiuB1 GLN 254 HB3 0.20 0.04 -0.02 -0.04 2.02 2.20 1oiuB1 GLN 254 HG2 -0.06 -0.04 -0.12 -0.04 2.40 2.14 1oiuB1 GLN 254 HG3 -0.64 0.00 0.04 -0.04 2.39 1.75 1oiuB1 GLN 254 HE21 -0.87 0.09 0.02 -0.04 6.97 6.17 1oiuB1 GLN 254 HE22 -2.64 -0.01 -0.01 -0.04 7.69 4.99 1oiuB1 LEU 255 H -0.14 0.15 -0.42 -0.55 8.37 7.41 1oiuB1 LEU 255 HA -0.46 0.04 0.43 -0.75 4.35 3.61 1oiuB1 LEU 255 HB2 -1.76 -0.01 0.05 -0.04 1.64 -0.12 1oiuB1 LEU 255 HB3 -0.43 0.19 0.11 -0.04 1.64 1.48 1oiuB1 LEU 255 HG -0.31 0.02 -0.22 -0.04 1.64 1.09 1oiuB1 LEU 255 HD13 -0.42 -0.01 -0.18 -0.04 0.93 0.27 1oiuB1 LEU 255 HD23 -0.28 0.02 -0.04 -0.04 0.89 0.55 1oiuB1 VAL 256 H -0.15 0.46 -0.13 -0.55 8.24 7.87 1oiuB1 VAL 256 HA -0.33 0.03 0.44 -0.75 4.13 3.51 1oiuB1 VAL 256 HB -0.10 0.13 0.17 -0.04 2.12 2.28 1oiuB1 VAL 256 HG13 -0.41 0.00 -0.10 -0.04 0.97 0.43 1oiuB1 VAL 256 HG23 -0.23 0.03 -0.01 -0.04 0.95 0.70 1oiuB1 GLY 257 H -0.00 0.52 -0.13 -0.55 8.43 8.27 1oiuB1 GLY 257 HA2 0.03 0.04 0.31 -0.51 4.01 3.88 1oiuB1 GLY 257 HA3 0.16 0.05 0.27 -0.51 4.01 3.97 1oiuB1 THR 258 H 0.11 0.59 -0.22 -0.55 8.28 8.21 1oiuB1 THR 258 HA 0.21 0.02 0.39 -0.75 4.39 4.25 1oiuB1 THR 258 HB 0.03 0.06 0.15 -0.04 4.32 4.51 1oiuB1 THR 258 HG23 0.23 -0.02 -0.15 -0.04 1.22 1.24 1oiuB1 ALA 259 H -0.11 0.60 -0.07 -0.55 8.40 8.28 1oiuB1 ALA 259 HA -0.18 -0.02 0.50 -0.75 4.34 3.89 1oiuB1 ALA 259 HB3 -0.17 0.03 -0.02 -0.04 1.41 1.21 1oiuB1 ALA 260 H -0.10 0.59 -0.22 -0.55 8.40 8.13 1oiuB1 ALA 260 HA 0.03 0.02 0.44 -0.75 4.34 4.07 1oiuB1 ALA 260 HB3 0.01 0.05 0.10 -0.04 1.41 1.54 1oiuB1 MET 261 H -0.07 0.52 -0.20 -0.55 8.47 8.17 1oiuB1 MET 261 HA -0.04 0.01 0.45 -0.75 4.52 4.19 1oiuB1 MET 261 HB2 -0.00 0.09 0.10 -0.04 2.15 2.30 1oiuB1 MET 261 HB3 -0.03 0.07 0.08 -0.04 2.03 2.11 1oiuB1 MET 261 HG2 0.10 -0.01 -0.06 -0.04 2.63 2.62 1oiuB1 MET 261 HG3 0.18 -0.04 -0.07 -0.04 2.56 2.59 1oiuB1 MET 261 HE3 -0.01 -0.01 -0.10 -0.04 2.10 1.94 1oiuB1 LEU 262 H -0.46 0.50 -0.14 -0.55 8.37 7.73 1oiuB1 LEU 262 HA -0.93 0.03 0.49 -0.75 4.35 3.19 1oiuB1 LEU 262 HB2 -1.03 -0.03 0.08 -0.04 1.64 0.61 1oiuB1 LEU 262 HB3 -0.38 0.12 0.20 -0.04 1.64 1.54 1oiuB1 LEU 262 HG -0.17 0.04 -0.26 -0.04 1.64 1.20 1oiuB1 LEU 262 HD13 -0.09 -0.02 -0.04 -0.04 0.93 0.73 1oiuB1 LEU 262 HD23 -0.11 -0.02 -0.04 -0.04 0.89 0.67 1oiuB1 LEU 263 H -0.13 0.65 -0.08 -0.55 8.37 8.26 1oiuB1 LEU 263 HA -0.02 0.00 0.43 -0.75 4.35 4.02 1oiuB1 LEU 263 HB2 0.02 0.11 0.15 -0.04 1.64 1.87 1oiuB1 LEU 263 HB3 -0.07 -0.01 -0.06 -0.04 1.64 1.46 1oiuB1 LEU 263 HG -0.12 0.02 0.06 -0.04 1.64 1.56 1oiuB1 LEU 263 HD13 -0.21 0.02 -0.07 -0.04 0.93 0.63 1oiuB1 LEU 263 HD23 -0.11 -0.01 -0.03 -0.04 0.89 0.70 1oiuB1 ALA 264 H 0.11 0.66 -0.09 -0.55 8.40 8.53 1oiuB1 ALA 264 HA 0.23 0.03 0.41 -0.75 4.34 4.26 1oiuB1 ALA 264 HB3 -0.06 0.01 0.12 -0.04 1.41 1.43 1oiuB1 SER 265 H 0.04 0.55 -0.29 -0.55 8.46 8.21 1oiuB1 SER 265 HA 0.10 -0.10 0.40 -0.75 4.49 4.14 1oiuB1 SER 265 HB2 0.12 0.13 0.18 -0.04 3.95 4.34 1oiuB1 SER 265 HB3 0.17 -0.09 0.07 -0.04 3.93 4.04 1oiuB1 LYS 266 H 0.06 0.59 -0.03 -0.55 8.42 8.49 1oiuB1 LYS 266 HA 0.05 0.04 0.45 -0.75 4.32 4.11 1oiuB1 LYS 266 HB2 0.06 0.08 0.14 -0.04 1.87 2.11 1oiuB1 LYS 266 HB3 0.05 -0.04 -0.02 -0.04 1.79 1.74 1oiuB1 LYS 266 HG2 0.04 -0.03 0.03 -0.04 1.46 1.45 1oiuB1 LYS 266 HG3 0.02 0.09 0.06 -0.04 1.46 1.59 1oiuB1 LYS 266 HD2 -0.01 -0.01 -0.09 -0.04 1.69 1.54 1oiuB1 LYS 266 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.62 1oiuB1 LYS 266 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.95 1oiuB1 LYS 266 HE3 -0.00 -0.03 -0.06 -0.04 2.99 2.86 1oiuB1 PHE 267 H 0.24 0.48 -0.29 -0.55 8.34 8.21 1oiuB1 PHE 267 HA 0.03 0.01 0.44 -0.75 4.62 4.35 1oiuB1 PHE 267 HB2 0.07 -0.02 0.05 -0.04 3.15 3.21 1oiuB1 PHE 267 HB3 0.10 0.07 0.13 -0.04 3.06 3.32 1oiuB1 PHE 267 HD2 0.05 -0.01 -0.14 -0.04 7.28 7.14 1oiuB1 PHE 267 HE2 0.03 -0.05 -0.09 -0.04 7.38 7.24 1oiuB1 PHE 267 HZ 0.04 -0.04 -0.07 -0.04 7.32 7.21 1oiuB1 GLU 268 H 0.18 0.37 -0.09 -0.55 8.60 8.51 1oiuB1 GLU 268 HA -0.00 0.11 0.38 -0.75 4.29 4.02 1oiuB1 GLU 268 HB2 0.29 0.03 -0.01 -0.04 2.09 2.36 1oiuB1 GLU 268 HB3 0.12 -0.01 0.01 -0.04 1.99 2.08 1oiuB1 GLU 268 HG2 0.10 -0.18 -0.20 -0.04 2.34 2.02 1oiuB1 GLU 268 HG3 0.07 -0.07 -0.11 -0.04 2.34 2.18 1oiuB1 GLU 269 H 0.05 0.68 0.10 -0.55 8.60 8.88 1oiuB1 GLU 269 HA 0.01 -0.02 0.55 -0.75 4.29 4.08 1oiuB1 GLU 269 HB2 0.06 0.19 -0.04 -0.04 2.09 2.26 1oiuB1 GLU 269 HB3 0.06 -0.08 -0.21 -0.04 1.99 1.72 1oiuB1 GLU 269 HG2 0.08 -0.05 0.04 -0.04 2.34 2.36 1oiuB1 GLU 269 HG3 0.10 0.00 0.03 -0.04 2.34 2.42 1oiuB1 ILE 270 H -0.07 0.06 0.15 -0.55 8.25 7.84 1oiuB1 ILE 270 HA -0.22 0.13 0.56 -0.75 4.18 3.90 1oiuB1 ILE 270 HB -0.35 -0.06 0.13 -0.04 1.89 1.57 1oiuB1 ILE 270 HG12 -0.16 0.03 0.05 -0.04 1.49 1.37 1oiuB1 ILE 270 HG13 -0.11 0.01 0.09 -0.04 1.21 1.17 1oiuB1 ILE 270 HG23 -0.81 -0.00 -0.06 -0.04 0.93 0.02 1oiuB1 ILE 270 HD13 -0.06 -0.01 0.04 -0.04 0.88 0.81 1oiuB1 TYR 271 H -0.02 0.04 -0.11 -0.55 8.29 7.65 1oiuB1 TYR 271 HA 0.02 0.26 0.82 -0.75 4.56 4.91 1oiuB1 TYR 271 HB2 0.02 -0.02 0.15 -0.04 3.06 3.17 1oiuB1 TYR 271 HB3 0.02 0.02 0.01 -0.04 2.98 3.00 1oiuB1 TYR 271 HD2 0.01 0.03 -0.01 -0.04 7.15 7.14 1oiuB1 TYR 271 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.77 1oiuB1 PRO 272 HA 0.11 0.05 0.46 -0.51 4.44 4.54 1oiuB1 PRO 272 HB2 0.13 0.09 -0.13 -0.04 2.28 2.33 1oiuB1 PRO 272 HB3 0.10 -0.01 -0.37 -0.04 2.02 1.70 1oiuB1 PRO 272 HG2 0.07 -0.06 -0.04 -0.04 2.03 1.96 1oiuB1 PRO 272 HG3 0.05 0.14 -0.06 -0.04 2.03 2.12 1oiuB1 PRO 272 HD2 0.07 0.06 0.06 -0.04 3.68 3.83 1oiuB1 PRO 272 HD3 0.02 0.37 -0.40 -0.04 3.65 3.60 1oiuB1 PRO 273 HA -0.05 0.04 0.52 -0.51 4.44 4.44 1oiuB1 PRO 273 HB2 -0.80 -0.01 -0.07 -0.04 2.28 1.35 1oiuB1 PRO 273 HB3 -0.72 -0.02 0.08 -0.04 2.02 1.32 1oiuB1 PRO 273 HG2 -0.59 0.01 0.02 -0.04 2.03 1.42 1oiuB1 PRO 273 HG3 -0.24 0.13 0.07 -0.04 2.03 1.95 1oiuB1 PRO 273 HD2 0.21 0.05 0.16 -0.04 3.68 4.07 1oiuB1 PRO 273 HD3 0.07 0.20 0.20 -0.04 3.65 4.07 1oiuB1 GLU 274 H -0.03 0.08 0.15 -0.55 8.60 8.25 1oiuB1 GLU 274 HA 0.08 0.22 0.54 -0.75 4.29 4.37 1oiuB1 GLU 274 HB2 0.01 -0.00 0.15 -0.04 2.09 2.20 1oiuB1 GLU 274 HB3 0.04 -0.19 0.09 -0.04 1.99 1.89 1oiuB1 GLU 274 HG2 0.05 0.04 0.07 -0.04 2.34 2.46 1oiuB1 GLU 274 HG3 0.04 0.13 0.04 -0.04 2.34 2.50 1oiuB1 VAL 275 H 0.10 0.22 0.15 -0.55 8.24 8.16 1oiuB1 VAL 275 HA 0.25 0.15 0.36 -0.75 4.13 4.14 1oiuB1 VAL 275 HB 0.08 -0.03 0.11 -0.04 2.12 2.23 1oiuB1 VAL 275 HG13 0.07 0.00 -0.06 -0.04 0.97 0.94 1oiuB1 VAL 275 HG23 0.06 0.04 0.05 -0.04 0.95 1.06 1oiuB1 ALA 276 H 0.07 0.11 -0.20 -0.55 8.40 7.84 1oiuB1 ALA 276 HA 0.10 0.03 0.39 -0.75 4.34 4.10 1oiuB1 ALA 276 HB3 0.05 0.03 0.04 -0.04 1.41 1.49 1oiuB1 GLU 277 H 0.01 0.16 -0.34 -0.55 8.60 7.89 1oiuB1 GLU 277 HA 0.07 0.07 0.51 -0.75 4.29 4.19 1oiuB1 GLU 277 HB2 -0.37 0.17 0.07 -0.04 2.09 1.91 1oiuB1 GLU 277 HB3 -0.36 0.06 0.01 -0.04 1.99 1.66 1oiuB1 GLU 277 HG2 0.02 0.05 0.02 -0.04 2.34 2.40 1oiuB1 GLU 277 HG3 -0.03 -0.14 0.04 -0.04 2.34 2.18 1oiuB1 PHE 278 H 0.05 0.37 -0.19 -0.55 8.34 8.02 1oiuB1 PHE 278 HA 0.03 0.06 0.39 -0.75 4.62 4.35 1oiuB1 PHE 278 HB2 0.01 0.07 0.10 -0.04 3.15 3.29 1oiuB1 PHE 278 HB3 0.05 -0.03 -0.05 -0.04 3.06 2.99 1oiuB1 PHE 278 HD2 -0.04 0.00 -0.14 -0.04 7.28 7.06 1oiuB1 PHE 278 HE2 -0.10 0.08 -0.13 -0.04 7.38 7.20 1oiuB1 PHE 278 HZ -0.09 0.04 -0.11 -0.04 7.32 7.12 1oiuB1 VAL 279 H 0.20 0.47 -0.16 -0.55 8.24 8.20 1oiuB1 VAL 279 HA 0.20 0.02 0.42 -0.75 4.13 4.02 1oiuB1 VAL 279 HB 0.15 0.10 0.15 -0.04 2.12 2.48 1oiuB1 VAL 279 HG13 0.12 0.01 -0.10 -0.04 0.97 0.96 1oiuB1 VAL 279 HG23 0.12 0.03 -0.09 -0.04 0.95 0.97 1oiuB1 TYR 280 H 0.25 0.64 -0.08 -0.55 8.29 8.55 1oiuB1 TYR 280 HA 0.08 -0.05 0.39 -0.75 4.56 4.23 1oiuB1 TYR 280 HB2 0.07 -0.02 0.14 -0.04 3.06 3.20 1oiuB1 TYR 280 HB3 0.08 0.13 0.22 -0.04 2.98 3.37 1oiuB1 TYR 280 HD2 0.09 0.01 -0.04 -0.04 7.15 7.17 1oiuB1 TYR 280 HE2 0.04 0.01 -0.03 -0.04 6.85 6.83 1oiuB1 ILE 281 H 0.24 0.49 -0.24 -0.55 8.25 8.19 1oiuB1 ILE 281 HA 0.06 0.08 0.39 -0.75 4.18 3.95 1oiuB1 ILE 281 HB 0.33 -0.03 0.08 -0.04 1.89 2.23 1oiuB1 ILE 281 HG12 0.09 0.05 0.06 -0.04 1.49 1.65 1oiuB1 ILE 281 HG13 0.38 0.14 -0.02 -0.04 1.21 1.67 1oiuB1 ILE 281 HG23 0.39 0.04 0.00 -0.04 0.93 1.33 1oiuB1 ILE 281 HD13 0.10 -0.03 -0.06 -0.04 0.88 0.86 1oiuB1 THR 282 H 0.21 0.37 -0.33 -0.55 8.28 7.98 1oiuB1 THR 282 HA 0.05 0.15 0.75 -0.75 4.39 4.58 1oiuB1 THR 282 HB -0.01 -0.07 0.15 -0.04 4.32 4.35 1oiuB1 THR 282 HG23 0.36 0.07 -0.00 -0.04 1.22 1.61 1oiuB1 ASP 283 H -0.07 0.44 -0.44 -0.55 8.40 7.77 1oiuB1 ASP 283 HA -0.20 0.14 0.34 -0.75 4.63 4.15 1oiuB1 ASP 283 HB2 -0.09 0.01 -0.16 -0.04 2.71 2.43 1oiuB1 ASP 283 HB3 -0.10 0.01 0.25 -0.04 2.70 2.82 1oiuB1 ASP 284 H -0.01 0.25 -0.11 -0.55 8.40 7.98 1oiuB1 ASP 284 HA 0.02 0.05 0.21 -0.75 4.63 4.16 1oiuB1 ASP 284 HB2 -0.02 0.17 -0.00 -0.04 2.71 2.81 1oiuB1 ASP 284 HB3 0.00 -0.05 0.11 -0.04 2.70 2.71 1oiuB1 THR 285 H -0.13 0.25 -0.52 -0.55 8.28 7.32 1oiuB1 THR 285 HA -0.26 0.10 0.56 -0.75 4.39 4.03 1oiuB1 THR 285 HB -0.80 -0.12 0.03 -0.04 4.32 3.39 1oiuB1 THR 285 HG23 -0.57 -0.03 0.05 -0.04 1.22 0.63 1oiuB1 TYR 286 H -0.01 0.12 -0.13 -0.55 8.29 7.72 1oiuB1 TYR 286 HA 0.00 0.20 0.83 -0.75 4.56 4.84 1oiuB1 TYR 286 HB2 0.03 0.01 -0.07 -0.04 3.06 2.99 1oiuB1 TYR 286 HB3 0.01 -0.06 0.01 -0.04 2.98 2.91 1oiuB1 TYR 286 HD2 -0.00 0.02 -0.07 -0.04 7.15 7.06 1oiuB1 TYR 286 HE2 -0.06 0.04 -0.10 -0.04 6.85 6.69 1oiuB1 THR 287 H 0.14 0.10 0.13 -0.55 8.28 8.10 1oiuB1 THR 287 HA 0.08 0.27 0.82 -0.75 4.39 4.81 1oiuB1 THR 287 HB 0.05 -0.04 0.17 -0.04 4.32 4.46 1oiuB1 THR 287 HG23 0.05 0.07 0.01 -0.04 1.22 1.30 1oiuB1 LYS 288 H 0.07 0.24 0.15 -0.55 8.42 8.32 1oiuB1 LYS 288 HA 0.07 0.12 0.47 -0.75 4.32 4.23 1oiuB1 LYS 288 HB2 0.07 0.06 0.10 -0.04 1.87 2.05 1oiuB1 LYS 288 HB3 0.05 0.00 0.12 -0.04 1.79 1.92 1oiuB1 LYS 288 HG2 0.04 0.03 -0.19 -0.04 1.46 1.30 1oiuB1 LYS 288 HG3 0.05 -0.02 -0.01 -0.04 1.46 1.44 1oiuB1 LYS 288 HD2 0.06 -0.06 -0.06 -0.04 1.69 1.58 1oiuB1 LYS 288 HD3 0.05 0.04 -0.01 -0.04 1.68 1.71 1oiuB1 LYS 288 HE2 0.04 0.04 -0.04 -0.04 2.99 2.99 1oiuB1 LYS 288 HE3 0.04 -0.00 -0.03 -0.04 2.99 2.95 1oiuB1 LYS 289 H 0.04 0.11 -0.12 -0.55 8.42 7.90 1oiuB1 LYS 289 HA 0.02 0.11 0.40 -0.75 4.32 4.10 1oiuB1 LYS 289 HB2 0.03 -0.05 0.07 -0.04 1.87 1.88 1oiuB1 LYS 289 HB3 0.01 0.08 -0.04 -0.04 1.79 1.80 1oiuB1 LYS 289 HG2 0.02 0.04 0.03 -0.04 1.46 1.50 1oiuB1 LYS 289 HG3 0.02 -0.04 0.04 -0.04 1.46 1.45 1oiuB1 LYS 289 HD2 0.02 0.00 0.01 -0.04 1.69 1.68 1oiuB1 LYS 289 HD3 0.01 0.04 -0.00 -0.04 1.68 1.68 1oiuB1 LYS 289 HE2 0.01 0.03 -0.00 -0.04 2.99 2.98 1oiuB1 LYS 289 HE3 0.02 -0.02 0.01 -0.04 2.99 2.95 1oiuB1 GLN 290 H 0.04 0.04 -0.31 -0.55 8.47 7.69 1oiuB1 GLN 290 HA -0.01 0.09 0.44 -0.75 4.36 4.13 1oiuB1 GLN 290 HB2 0.07 0.02 0.15 -0.04 2.15 2.35 1oiuB1 GLN 290 HB3 -0.03 0.06 -0.05 -0.04 2.02 1.96 1oiuB1 GLN 290 HG2 0.02 0.06 0.04 -0.04 2.40 2.48 1oiuB1 GLN 290 HG3 0.04 -0.05 0.04 -0.04 2.39 2.38 1oiuB1 GLN 290 HE21 0.16 0.09 0.03 -0.04 6.97 7.21 1oiuB1 GLN 290 HE22 0.06 0.01 0.02 -0.04 7.69 7.74 1oiuB1 VAL 291 H 0.02 0.46 -0.15 -0.55 8.24 8.02 1oiuB1 VAL 291 HA -0.08 0.07 0.44 -0.75 4.13 3.80 1oiuB1 VAL 291 HB 0.04 0.04 0.10 -0.04 2.12 2.26 1oiuB1 VAL 291 HG13 -0.01 -0.00 -0.16 -0.04 0.97 0.75 1oiuB1 VAL 291 HG23 0.07 0.05 -0.12 -0.04 0.95 0.92 1oiuB1 LEU 292 H 0.00 0.54 -0.15 -0.55 8.37 8.22 1oiuB1 LEU 292 HA -0.01 0.05 0.42 -0.75 4.35 4.06 1oiuB1 LEU 292 HB2 0.01 0.14 0.16 -0.04 1.64 1.91 1oiuB1 LEU 292 HB3 0.01 0.02 -0.02 -0.04 1.64 1.61 1oiuB1 LEU 292 HG 0.02 0.02 0.02 -0.04 1.64 1.66 1oiuB1 LEU 292 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.86 1oiuB1 LEU 292 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.83 1oiuB1 ARG 293 H -0.01 0.55 -0.09 -0.55 8.46 8.35 1oiuB1 ARG 293 HA -0.02 0.04 0.52 -0.75 4.34 4.12 1oiuB1 ARG 293 HB2 -0.03 0.04 0.17 -0.04 1.90 2.05 1oiuB1 ARG 293 HB3 -0.03 -0.02 0.00 -0.04 1.80 1.71 1oiuB1 ARG 293 HG2 -0.05 -0.03 0.04 -0.04 1.67 1.59 1oiuB1 ARG 293 HG3 -0.02 0.16 0.06 -0.04 1.67 1.83 1oiuB1 ARG 293 HD2 -0.02 -0.04 -0.04 -0.04 3.22 3.07 1oiuB1 ARG 293 HD3 -0.04 0.01 -0.01 -0.04 3.22 3.14 1oiuB1 MET 294 H -0.06 0.60 -0.16 -0.55 8.47 8.30 1oiuB1 MET 294 HA -0.06 0.01 0.48 -0.75 4.52 4.20 1oiuB1 MET 294 HB2 -0.14 0.02 0.08 -0.04 2.15 2.07 1oiuB1 MET 294 HB3 -0.14 0.09 0.12 -0.04 2.03 2.06 1oiuB1 MET 294 HG2 -0.24 0.04 -0.28 -0.04 2.63 2.11 1oiuB1 MET 294 HG3 -0.24 -0.01 -0.14 -0.04 2.56 2.12 1oiuB1 MET 294 HE3 -0.12 -0.01 -0.08 -0.04 2.10 1.85 1oiuB1 GLU 295 H -0.06 0.49 -0.21 -0.55 8.60 8.28 1oiuB1 GLU 295 HA -0.12 0.01 0.40 -0.75 4.29 3.83 1oiuB1 GLU 295 HB2 -0.08 0.01 0.14 -0.04 2.09 2.12 1oiuB1 GLU 295 HB3 -0.03 0.14 0.20 -0.04 1.99 2.27 1oiuB1 GLU 295 HG2 -0.09 -0.00 -0.24 -0.04 2.34 1.96 1oiuB1 GLU 295 HG3 -0.11 -0.00 0.01 -0.04 2.34 2.20 1oiuB1 HIS 296 H 0.07 0.48 -0.12 -0.55 8.41 8.30 1oiuB1 HIS 296 HA -0.10 0.00 0.42 -0.75 4.63 4.20 1oiuB1 HIS 296 HB2 -0.02 0.01 0.14 -0.04 3.26 3.35 1oiuB1 HIS 296 HB3 -0.02 0.16 0.17 -0.04 3.20 3.47 1oiuB1 HIS 296 HD2 -0.00 0.01 -0.35 -0.04 6.97 6.58 1oiuB1 HIS 296 HE1 0.05 -0.01 -0.01 -0.04 7.75 7.73 1oiuB1 LEU 297 H 0.08 0.50 -0.14 -0.55 8.37 8.26 1oiuB1 LEU 297 HA 0.14 0.01 0.47 -0.75 4.35 4.21 1oiuB1 LEU 297 HB2 0.08 0.00 0.10 -0.04 1.64 1.77 1oiuB1 LEU 297 HB3 0.06 0.06 0.15 -0.04 1.64 1.87 1oiuB1 LEU 297 HG 0.35 0.02 -0.18 -0.04 1.64 1.79 1oiuB1 LEU 297 HD13 0.07 -0.01 0.04 -0.04 0.93 1.00 1oiuB1 LEU 297 HD23 0.15 -0.01 -0.03 -0.04 0.89 0.96 1oiuB1 VAL 298 H -0.05 0.72 -0.07 -0.55 8.24 8.29 1oiuB1 VAL 298 HA 0.24 0.01 0.44 -0.75 4.13 4.06 1oiuB1 VAL 298 HB -0.17 0.10 0.11 -0.04 2.12 2.12 1oiuB1 VAL 298 HG13 -0.13 -0.01 -0.15 -0.04 0.97 0.64 1oiuB1 VAL 298 HG23 -0.52 0.02 0.00 -0.04 0.95 0.41 1oiuB1 LEU 299 H -0.22 0.63 -0.11 -0.55 8.37 8.12 1oiuB1 LEU 299 HA -0.48 -0.02 0.40 -0.75 4.35 3.51 1oiuB1 LEU 299 HB2 -0.58 0.11 0.15 -0.04 1.64 1.28 1oiuB1 LEU 299 HB3 -1.67 -0.05 -0.02 -0.04 1.64 -0.15 1oiuB1 LEU 299 HG -0.34 0.08 0.02 -0.04 1.64 1.36 1oiuB1 LEU 299 HD13 -0.24 -0.02 -0.10 -0.04 0.93 0.53 1oiuB1 LEU 299 HD23 -0.46 -0.01 -0.04 -0.04 0.89 0.34 1oiuB1 LYS 300 H -0.19 0.60 -0.12 -0.55 8.42 8.16 1oiuB1 LYS 300 HA -0.02 -0.02 0.42 -0.75 4.32 3.94 1oiuB1 LYS 300 HB2 0.03 -0.05 0.11 -0.04 1.87 1.91 1oiuB1 LYS 300 HB3 0.03 0.12 0.22 -0.04 1.79 2.12 1oiuB1 LYS 300 HG2 0.01 0.06 -0.31 -0.04 1.46 1.18 1oiuB1 LYS 300 HG3 0.04 -0.04 0.00 -0.04 1.46 1.42 1oiuB1 LYS 300 HD2 0.09 -0.04 -0.01 -0.04 1.69 1.69 1oiuB1 LYS 300 HD3 0.06 -0.01 -0.00 -0.04 1.68 1.69 1oiuB1 LYS 300 HE2 0.03 0.00 -0.01 -0.04 2.99 2.96 1oiuB1 LYS 300 HE3 0.01 0.02 -0.03 -0.04 2.99 2.94 1oiuB1 VAL 301 H -0.00 0.58 -0.09 -0.55 8.24 8.19 1oiuB1 VAL 301 HA -0.06 0.01 0.31 -0.75 4.13 3.64 1oiuB1 VAL 301 HB 0.08 0.05 0.16 -0.04 2.12 2.37 1oiuB1 VAL 301 HG13 -0.29 0.00 -0.07 -0.04 0.97 0.56 1oiuB1 VAL 301 HG23 -0.18 0.00 0.03 -0.04 0.95 0.76 1oiuB1 LEU 302 H -0.07 0.55 -0.12 -0.55 8.37 8.18 1oiuB1 LEU 302 HA -0.05 0.16 0.58 -0.75 4.35 4.29 1oiuB1 LEU 302 HB2 -0.20 -0.05 -0.01 -0.04 1.64 1.35 1oiuB1 LEU 302 HB3 -0.14 0.03 0.06 -0.04 1.64 1.55 1oiuB1 LEU 302 HG -0.01 0.08 0.03 -0.04 1.64 1.69 1oiuB1 LEU 302 HD13 -0.26 -0.02 -0.06 -0.04 0.93 0.56 1oiuB1 LEU 302 HD23 0.01 0.03 -0.11 -0.04 0.89 0.77 1oiuB1 THR 303 H -0.03 0.38 -0.72 -0.55 8.28 7.36 1oiuB1 THR 303 HA 0.14 0.06 0.32 -0.75 4.39 4.16 1oiuB1 THR 303 HB 0.08 -0.09 0.20 -0.04 4.32 4.47 1oiuB1 THR 303 HG23 0.02 0.01 0.02 -0.04 1.22 1.23 1oiuB1 PHE 304 H -0.19 0.52 -0.15 -0.55 8.34 7.97 1oiuB1 PHE 304 HA -0.11 -0.05 0.21 -0.75 4.62 3.92 1oiuB1 PHE 304 HB2 -0.04 0.20 -0.23 -0.04 3.15 3.03 1oiuB1 PHE 304 HB3 -0.04 -0.07 0.15 -0.04 3.06 3.06 1oiuB1 PHE 304 HD2 -0.06 -0.01 -0.18 -0.04 7.28 6.99 1oiuB1 PHE 304 HE2 -0.09 -0.02 -0.09 -0.04 7.38 7.14 1oiuB1 PHE 304 HZ -0.16 -0.04 -0.06 -0.04 7.32 7.02 1oiuB1 ASP 305 H -0.03 0.61 -0.65 -0.55 8.40 7.79 1oiuB1 ASP 305 HA 0.01 0.01 0.65 -0.75 4.63 4.54 1oiuB1 ASP 305 HB2 -0.02 0.15 0.18 -0.04 2.71 2.98 1oiuB1 ASP 305 HB3 -0.01 -0.09 0.03 -0.04 2.70 2.59 1oiuB1 LEU 306 H -0.07 0.27 0.11 -0.55 8.37 8.13 1oiuB1 LEU 306 HA -0.31 0.21 0.54 -0.75 4.35 4.04 1oiuB1 LEU 306 HB2 -0.25 0.03 -0.03 -0.04 1.64 1.35 1oiuB1 LEU 306 HB3 -0.44 -0.03 0.00 -0.04 1.64 1.12 1oiuB1 LEU 306 HG -0.20 0.08 -0.24 -0.04 1.64 1.24 1oiuB1 LEU 306 HD13 -0.23 -0.01 -0.11 -0.04 0.93 0.54 1oiuB1 LEU 306 HD23 -0.79 0.00 -0.38 -0.04 0.89 -0.31 1oiuB1 ALA 307 H -0.08 0.10 -0.11 -0.55 8.40 7.76 1oiuB1 ALA 307 HA -0.38 0.13 0.49 -0.75 4.34 3.82 1oiuB1 ALA 307 HB3 0.20 -0.00 0.08 -0.04 1.41 1.65 1oiuB1 ALA 308 H -0.09 0.44 -0.06 -0.55 8.40 8.14 1oiuB1 ALA 308 HA -0.02 0.15 0.40 -0.75 4.34 4.12 1oiuB1 ALA 308 HB3 0.03 0.03 -0.03 -0.04 1.41 1.40 1oiuB1 PRO 309 HA -0.07 -0.03 0.53 -0.51 4.44 4.36 1oiuB1 PRO 309 HB2 0.14 -0.03 0.01 -0.04 2.28 2.36 1oiuB1 PRO 309 HB3 -0.08 -0.03 0.07 -0.04 2.02 1.94 1oiuB1 PRO 309 HG2 -0.02 0.03 -0.04 -0.04 2.03 1.96 1oiuB1 PRO 309 HG3 -0.10 0.04 0.06 -0.04 2.03 1.99 1oiuB1 PRO 309 HD2 -0.00 0.15 0.05 -0.04 3.68 3.84 1oiuB1 PRO 309 HD3 -0.04 0.26 0.16 -0.04 3.65 3.98 1oiuB1 THR 310 H -0.06 0.05 0.16 -0.55 8.28 7.88 1oiuB1 THR 310 HA 0.07 0.36 0.81 -0.75 4.39 4.87 1oiuB1 THR 310 HB -0.01 -0.10 0.10 -0.04 4.32 4.28 1oiuB1 THR 310 HG23 -0.00 0.13 -0.22 -0.04 1.22 1.08 1oiuB1 VAL 311 H 0.10 0.30 0.11 -0.55 8.24 8.20 1oiuB1 VAL 311 HA 0.08 0.15 0.41 -0.75 4.13 4.02 1oiuB1 VAL 311 HB 0.07 -0.01 0.07 -0.04 2.12 2.21 1oiuB1 VAL 311 HG13 0.01 0.00 -0.15 -0.04 0.97 0.78 1oiuB1 VAL 311 HG23 0.08 0.06 0.07 -0.04 0.95 1.12 1oiuB1 ASN 312 H -0.48 0.11 -0.20 -0.55 8.53 7.42 1oiuB1 ASN 312 HA -0.25 0.09 0.33 -0.75 4.76 4.17 1oiuB1 ASN 312 HB2 -0.77 0.06 -0.03 -0.04 2.88 2.10 1oiuB1 ASN 312 HB3 -0.34 -0.00 0.01 -0.04 2.79 2.41 1oiuB1 ASN 312 HD21 -0.03 0.02 -0.09 -0.04 7.03 6.88 1oiuB1 ASN 312 HD22 -0.09 0.03 -0.11 -0.04 7.74 7.52 1oiuB1 GLN 313 H -0.16 0.07 -0.28 -0.55 8.47 7.55 1oiuB1 GLN 313 HA -0.19 0.07 0.34 -0.75 4.36 3.83 1oiuB1 GLN 313 HB2 -0.26 -0.03 0.12 -0.04 2.15 1.94 1oiuB1 GLN 313 HB3 -0.32 0.07 -0.03 -0.04 2.02 1.69 1oiuB1 GLN 313 HG2 -0.11 0.05 -0.00 -0.04 2.40 2.30 1oiuB1 GLN 313 HG3 -0.10 -0.10 0.02 -0.04 2.39 2.17 1oiuB1 GLN 313 HE21 -0.03 0.41 -0.05 -0.04 6.97 7.26 1oiuB1 GLN 313 HE22 -0.04 -0.09 0.03 -0.04 7.69 7.54 1oiuB1 PHE 314 H -0.08 0.37 -0.28 -0.55 8.34 7.80 1oiuB1 PHE 314 HA -0.32 0.10 0.63 -0.75 4.62 4.27 1oiuB1 PHE 314 HB2 -0.24 0.10 0.04 -0.04 3.15 3.00 1oiuB1 PHE 314 HB3 -0.63 -0.00 -0.04 -0.04 3.06 2.35 1oiuB1 PHE 314 HD2 -0.02 0.08 -0.13 -0.04 7.28 7.16 1oiuB1 PHE 314 HE2 -0.19 0.07 -0.09 -0.04 7.38 7.13 1oiuB1 PHE 314 HZ -0.12 0.07 -0.41 -0.04 7.32 6.82 1oiuB1 LEU 315 H -0.26 0.58 -0.06 -0.55 8.37 8.08 1oiuB1 LEU 315 HA -0.47 0.02 0.27 -0.75 4.35 3.43 1oiuB1 LEU 315 HB2 -0.33 0.06 0.12 -0.04 1.64 1.45 1oiuB1 LEU 315 HB3 -0.78 -0.01 -0.11 -0.04 1.64 0.70 1oiuB1 LEU 315 HG -0.08 0.05 -0.04 -0.04 1.64 1.54 1oiuB1 LEU 315 HD13 0.06 -0.01 -0.25 -0.04 0.93 0.70 1oiuB1 LEU 315 HD23 0.18 -0.01 -0.04 -0.04 0.89 0.98 1oiuB1 THR 316 H -0.41 0.50 -0.23 -0.55 8.28 7.59 1oiuB1 THR 316 HA -0.38 -0.01 0.36 -0.75 4.39 3.61 1oiuB1 THR 316 HB -0.24 0.30 0.15 -0.04 4.32 4.50 1oiuB1 THR 316 HG23 -0.13 0.02 -0.07 -0.04 1.22 0.99 1oiuB1 GLN 317 H -0.28 0.31 -0.30 -0.55 8.47 7.65 1oiuB1 GLN 317 HA -0.09 0.05 0.58 -0.75 4.36 4.15 1oiuB1 GLN 317 HB2 -0.11 0.13 0.12 -0.04 2.15 2.24 1oiuB1 GLN 317 HB3 -0.00 -0.05 -0.01 -0.04 2.02 1.92 1oiuB1 GLN 317 HG2 -0.16 -0.04 0.02 -0.04 2.40 2.17 1oiuB1 GLN 317 HG3 -0.20 0.15 0.10 -0.04 2.39 2.40 1oiuB1 GLN 317 HE21 -0.41 -0.06 -0.07 -0.04 6.97 6.38 1oiuB1 GLN 317 HE22 -0.43 0.26 -0.09 -0.04 7.69 7.39 1oiuB1 TYR 318 H -0.31 0.55 -0.08 -0.55 8.29 7.90 1oiuB1 TYR 318 HA -0.30 0.01 0.38 -0.75 4.56 3.90 1oiuB1 TYR 318 HB2 -0.47 0.10 0.09 -0.04 3.06 2.74 1oiuB1 TYR 318 HB3 -0.73 -0.07 -0.01 -0.04 2.98 2.12 1oiuB1 TYR 318 HD2 0.05 -0.00 -0.18 -0.04 7.15 6.98 1oiuB1 TYR 318 HE2 0.27 -0.03 -0.23 -0.04 6.85 6.82 1oiuB1 PHE 319 H -0.25 0.59 -0.23 -0.55 8.34 7.90 1oiuB1 PHE 319 HA -0.14 -0.02 0.35 -0.75 4.62 4.05 1oiuB1 PHE 319 HB2 -0.01 0.22 0.05 -0.04 3.15 3.37 1oiuB1 PHE 319 HB3 0.04 -0.08 0.00 -0.04 3.06 2.98 1oiuB1 PHE 319 HD2 -0.06 -0.02 -0.08 -0.04 7.28 7.08 1oiuB1 PHE 319 HE2 0.22 -0.02 -0.09 -0.04 7.38 7.45 1oiuB1 PHE 319 HZ 0.14 0.04 -0.03 -0.04 7.32 7.42 1oiuB1 LEU 320 H 0.13 0.40 -0.48 -0.55 8.37 7.87 1oiuB1 LEU 320 HA 0.09 0.01 0.43 -0.75 4.35 4.13 1oiuB1 LEU 320 HB2 0.14 0.17 0.08 -0.04 1.64 1.99 1oiuB1 LEU 320 HB3 0.04 -0.07 0.12 -0.04 1.64 1.70 1oiuB1 LEU 320 HG 0.05 0.18 0.15 -0.04 1.64 1.98 1oiuB1 LEU 320 HD13 0.06 -0.03 0.04 -0.04 0.93 0.96 1oiuB1 LEU 320 HD23 0.08 -0.03 -0.01 -0.04 0.89 0.89 1oiuB1 HIS 321 H 0.19 0.51 -0.52 -0.55 8.41 8.05 1oiuB1 HIS 321 HA -0.00 0.14 0.70 -0.75 4.63 4.71 1oiuB1 HIS 321 HB2 -0.12 0.20 0.07 -0.04 3.26 3.38 1oiuB1 HIS 321 HB3 -0.07 -0.16 0.09 -0.04 3.20 3.01 1oiuB1 HIS 321 HD2 -0.03 0.15 -0.11 -0.04 6.97 6.93 1oiuB1 HIS 321 HE1 -0.08 0.03 -0.10 -0.04 7.75 7.55 1oiuB1 GLN 322 H 0.16 0.40 -0.27 -0.55 8.47 8.20 1oiuB1 GLN 322 HA 0.20 0.01 0.43 -0.75 4.36 4.25 1oiuB1 GLN 322 HB2 0.11 0.07 -0.02 -0.04 2.15 2.27 1oiuB1 GLN 322 HB3 0.10 0.20 -0.30 -0.04 2.02 1.97 1oiuB1 GLN 322 HG2 0.31 -0.01 0.00 -0.04 2.40 2.66 1oiuB1 GLN 322 HG3 0.40 0.02 0.04 -0.04 2.39 2.81 1oiuB1 GLN 322 HE21 -0.09 -0.09 0.05 -0.04 6.97 6.79 1oiuB1 GLN 322 HE22 0.12 0.50 0.17 -0.04 7.69 8.45 1oiuB1 GLN 323 H 0.07 0.19 0.00 -0.55 8.47 8.18 1oiuB1 GLN 323 HA 0.02 0.06 0.66 -0.75 4.36 4.35 1oiuB1 GLN 323 HB2 0.03 -0.00 -0.01 -0.04 2.15 2.13 1oiuB1 GLN 323 HB3 0.02 -0.02 0.15 -0.04 2.02 2.13 1oiuB1 GLN 323 HG2 0.00 -0.04 0.04 -0.04 2.40 2.36 1oiuB1 GLN 323 HG3 0.01 0.18 0.01 -0.04 2.39 2.55 1oiuB1 GLN 323 HE21 -0.01 -0.08 -0.00 -0.04 6.97 6.84 1oiuB1 GLN 323 HE22 -0.02 0.07 -0.03 -0.04 7.69 7.67 1oiuB1 PRO 324 HA 0.02 0.17 0.17 -0.51 4.44 4.28 1oiuB1 PRO 324 HB2 0.00 0.02 0.08 -0.04 2.28 2.34 1oiuB1 PRO 324 HB3 0.01 0.02 0.08 -0.04 2.02 2.08 1oiuB1 PRO 324 HG2 -0.00 0.09 -0.09 -0.04 2.03 1.98 1oiuB1 PRO 324 HG3 0.00 0.02 0.04 -0.04 2.03 2.05 1oiuB1 PRO 324 HD2 0.00 0.06 0.20 -0.04 3.68 3.90 1oiuB1 PRO 324 HD3 0.00 0.13 0.24 -0.04 3.65 3.99 1oiuB1 ALA 325 H 0.01 0.11 0.03 -0.55 8.40 8.01 1oiuB1 ALA 325 HA 0.03 0.05 0.40 -0.75 4.34 4.06 1oiuB1 ALA 325 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 1oiuB1 ASN 326 H -0.03 0.21 0.18 -0.55 8.53 8.34 1oiuB1 ASN 326 HA -0.05 0.18 0.88 -0.75 4.76 5.01 1oiuB1 ASN 326 HB2 -0.02 0.22 -0.09 -0.04 2.88 2.94 1oiuB1 ASN 326 HB3 -0.04 -0.07 0.14 -0.04 2.79 2.78 1oiuB1 ASN 326 HD21 -0.04 0.06 -0.01 -0.04 7.03 7.00 1oiuB1 ASN 326 HD22 -0.03 0.10 -0.03 -0.04 7.74 7.75 1oiuB1 CYS 327 H -0.13 0.25 0.12 -0.55 8.50 8.19 1oiuB1 CYS 327 HA -0.20 0.08 0.38 -0.75 4.58 4.08 1oiuB1 CYS 327 HB2 -0.34 0.02 0.12 -0.04 2.97 2.73 1oiuB1 CYS 327 HB3 -1.12 0.07 -0.02 -0.04 2.97 1.86 1oiuB1 LYS 328 H -0.17 0.10 -0.06 -0.55 8.42 7.74 1oiuB1 LYS 328 HA -0.07 0.16 0.47 -0.75 4.32 4.12 1oiuB1 LYS 328 HB2 -0.06 -0.05 0.05 -0.04 1.87 1.78 1oiuB1 LYS 328 HB3 -0.02 0.10 -0.03 -0.04 1.79 1.80 1oiuB1 LYS 328 HG2 -0.00 0.13 0.03 -0.04 1.46 1.57 1oiuB1 LYS 328 HG3 -0.07 -0.10 0.04 -0.04 1.46 1.28 1oiuB1 LYS 328 HD2 -0.01 0.04 -0.00 -0.04 1.69 1.68 1oiuB1 LYS 328 HD3 0.01 0.08 0.00 -0.04 1.68 1.73 1oiuB1 LYS 328 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.95 1oiuB1 LYS 328 HE3 -0.03 -0.10 0.02 -0.04 2.99 2.84 1oiuB1 VAL 329 H -0.08 0.04 -0.34 -0.55 8.24 7.31 1oiuB1 VAL 329 HA -0.01 0.13 0.29 -0.75 4.13 3.78 1oiuB1 VAL 329 HB -0.04 0.08 0.10 -0.04 2.12 2.21 1oiuB1 VAL 329 HG13 0.02 -0.01 -0.20 -0.04 0.97 0.75 1oiuB1 VAL 329 HG23 -0.04 0.02 -0.03 -0.04 0.95 0.86 1oiuB1 GLU 330 H -0.20 0.45 -0.10 -0.55 8.60 8.21 1oiuB1 GLU 330 HA -0.97 0.01 0.34 -0.75 4.29 2.92 1oiuB1 GLU 330 HB2 -0.22 0.06 0.17 -0.04 2.09 2.06 1oiuB1 GLU 330 HB3 -0.38 -0.02 -0.00 -0.04 1.99 1.54 1oiuB1 GLU 330 HG2 -1.54 -0.03 0.03 -0.04 2.34 0.75 1oiuB1 GLU 330 HG3 -0.37 0.15 0.08 -0.04 2.34 2.16 1oiuB1 SER 331 H 0.01 0.62 -0.06 -0.55 8.46 8.49 1oiuB1 SER 331 HA 0.33 -0.05 0.36 -0.75 4.49 4.37 1oiuB1 SER 331 HB2 0.23 0.11 0.08 -0.04 3.95 4.32 1oiuB1 SER 331 HB3 0.42 0.05 0.04 -0.04 3.93 4.40 1oiuB1 LEU 332 H 0.08 0.59 -0.26 -0.55 8.37 8.23 1oiuB1 LEU 332 HA 0.11 0.02 0.43 -0.75 4.35 4.16 1oiuB1 LEU 332 HB2 0.06 0.06 0.10 -0.04 1.64 1.82 1oiuB1 LEU 332 HB3 0.05 0.03 0.13 -0.04 1.64 1.82 1oiuB1 LEU 332 HG 0.01 -0.08 -0.22 -0.04 1.64 1.30 1oiuB1 LEU 332 HD13 0.07 0.01 -0.03 -0.04 0.93 0.94 1oiuB1 LEU 332 HD23 0.10 0.02 -0.02 -0.04 0.89 0.95 1oiuB1 ALA 333 H 0.15 0.68 -0.07 -0.55 8.40 8.61 1oiuB1 ALA 333 HA 0.13 0.08 0.45 -0.75 4.34 4.24 1oiuB1 ALA 333 HB3 0.47 0.01 -0.01 -0.04 1.41 1.84 1oiuB1 MET 334 H 0.27 0.57 -0.19 -0.55 8.47 8.57 1oiuB1 MET 334 HA 0.14 -0.06 0.36 -0.75 4.52 4.20 1oiuB1 MET 334 HB2 0.34 0.21 0.12 -0.04 2.15 2.79 1oiuB1 MET 334 HB3 0.29 -0.10 -0.04 -0.04 2.03 2.14 1oiuB1 MET 334 HG2 0.29 -0.12 -0.04 -0.04 2.63 2.72 1oiuB1 MET 334 HG3 0.48 0.27 0.02 -0.04 2.56 3.29 1oiuB1 MET 334 HE3 0.26 -0.02 -0.04 -0.04 2.10 2.26 1oiuB1 PHE 335 H -0.03 0.62 -0.16 -0.55 8.34 8.22 1oiuB1 PHE 335 HA -1.29 -0.04 0.43 -0.75 4.62 2.97 1oiuB1 PHE 335 HB2 -1.04 -0.01 0.08 -0.04 3.15 2.13 1oiuB1 PHE 335 HB3 -0.34 0.17 0.20 -0.04 3.06 3.05 1oiuB1 PHE 335 HD2 -0.47 0.02 -0.09 -0.04 7.28 6.70 1oiuB1 PHE 335 HE2 -0.06 -0.02 -0.18 -0.04 7.38 7.08 1oiuB1 PHE 335 HZ 0.04 0.06 -0.05 -0.04 7.32 7.33 1oiuB1 LEU 336 H -0.17 0.64 -0.13 -0.55 8.37 8.16 1oiuB1 LEU 336 HA -0.64 0.03 0.39 -0.75 4.35 3.37 1oiuB1 LEU 336 HB2 -0.13 0.06 0.15 -0.04 1.64 1.68 1oiuB1 LEU 336 HB3 -0.23 -0.07 -0.03 -0.04 1.64 1.28 1oiuB1 LEU 336 HG -0.24 0.15 0.05 -0.04 1.64 1.56 1oiuB1 LEU 336 HD13 -0.16 -0.01 -0.09 -0.04 0.93 0.63 1oiuB1 LEU 336 HD23 -0.85 -0.00 -0.05 -0.04 0.89 -0.05 1oiuB1 GLY 337 H -0.09 0.70 -0.12 -0.55 8.43 8.37 1oiuB1 GLY 337 HA2 -0.10 -0.01 0.42 -0.51 4.01 3.81 1oiuB1 GLY 337 HA3 0.00 0.00 0.22 -0.51 4.01 3.72 1oiuB1 GLU 338 H -0.18 0.47 -0.44 -0.55 8.60 7.90 1oiuB1 GLU 338 HA -0.16 -0.03 0.38 -0.75 4.29 3.72 1oiuB1 GLU 338 HB2 -0.09 0.23 0.14 -0.04 2.09 2.34 1oiuB1 GLU 338 HB3 -0.20 0.05 0.02 -0.04 1.99 1.81 1oiuB1 GLU 338 HG2 -0.07 -0.05 -0.06 -0.04 2.34 2.13 1oiuB1 GLU 338 HG3 -0.10 -0.06 -0.00 -0.04 2.34 2.13 1oiuB1 LEU 339 H -0.45 0.55 -0.05 -0.55 8.37 7.88 1oiuB1 LEU 339 HA -0.28 -0.04 0.45 -0.75 4.35 3.73 1oiuB1 LEU 339 HB2 -0.44 0.16 0.09 -0.04 1.64 1.41 1oiuB1 LEU 339 HB3 -0.30 -0.03 -0.04 -0.04 1.64 1.23 1oiuB1 LEU 339 HG -1.09 0.20 -0.01 -0.04 1.64 0.70 1oiuB1 LEU 339 HD13 -0.53 0.02 -0.09 -0.04 0.93 0.28 1oiuB1 LEU 339 HD23 -0.29 -0.03 -0.04 -0.04 0.89 0.49 1oiuB1 SER 340 H -0.37 0.41 -0.36 -0.55 8.46 7.60 1oiuB1 SER 340 HA -0.81 0.02 0.40 -0.75 4.49 3.34 1oiuB1 SER 340 HB2 -0.82 -0.06 0.04 -0.04 3.95 3.07 1oiuB1 SER 340 HB3 -0.64 0.04 0.08 -0.04 3.93 3.37 1oiuB1 LEU 341 H -0.19 0.37 -0.44 -0.55 8.37 7.56 1oiuB1 LEU 341 HA -0.06 0.03 0.28 -0.75 4.35 3.85 1oiuB1 LEU 341 HB2 -0.16 0.22 0.05 -0.04 1.64 1.71 1oiuB1 LEU 341 HB3 -0.12 -0.08 -0.03 -0.04 1.64 1.37 1oiuB1 LEU 341 HG -0.30 0.12 0.08 -0.04 1.64 1.49 1oiuB1 LEU 341 HD13 -0.63 -0.03 -0.07 -0.04 0.93 0.16 1oiuB1 LEU 341 HD23 -0.16 -0.03 -0.01 -0.04 0.89 0.64 1oiuB1 ILE 342 H -0.10 0.45 -0.42 -0.55 8.25 7.63 1oiuB1 ILE 342 HA 0.00 -0.01 0.33 -0.75 4.18 3.75 1oiuB1 ILE 342 HB -0.12 0.22 0.12 -0.04 1.89 2.06 1oiuB1 ILE 342 HG12 -0.12 0.11 0.02 -0.04 1.49 1.46 1oiuB1 ILE 342 HG13 -0.17 -0.04 0.01 -0.04 1.21 0.96 1oiuB1 ILE 342 HG23 -0.04 -0.03 -0.03 -0.04 0.93 0.79 1oiuB1 ILE 342 HD13 -0.02 -0.03 -0.11 -0.04 0.88 0.68 1oiuB1 ASP 343 H 0.10 0.36 -0.31 -0.55 8.40 8.00 1oiuB1 ASP 343 HA 0.11 0.06 0.67 -0.75 4.63 4.72 1oiuB1 ASP 343 HB2 0.35 0.01 0.07 -0.04 2.71 3.11 1oiuB1 ASP 343 HB3 0.15 0.21 -0.04 -0.04 2.70 2.98 1oiuB1 ALA 344 H 0.05 0.20 0.11 -0.55 8.40 8.22 1oiuB1 ALA 344 HA 0.06 0.10 0.28 -0.75 4.34 4.03 1oiuB1 ALA 344 HB3 -0.04 0.01 0.08 -0.04 1.41 1.42 1oiuB1 ASP 345 H -0.01 0.08 -0.17 -0.55 8.40 7.75 1oiuB1 ASP 345 HA -0.10 0.15 0.81 -0.75 4.63 4.74 1oiuB1 ASP 345 HB2 -0.08 0.01 0.04 -0.04 2.71 2.65 1oiuB1 ASP 345 HB3 -0.04 -0.07 0.14 -0.04 2.70 2.68 1oiuB1 PRO 346 HA -0.17 0.02 0.39 -0.51 4.44 4.18 1oiuB1 PRO 346 HB2 -0.23 0.01 0.02 -0.04 2.28 2.04 1oiuB1 PRO 346 HB3 -0.18 0.01 0.05 -0.04 2.02 1.86 1oiuB1 PRO 346 HG2 -1.07 0.03 -0.03 -0.04 2.03 0.92 1oiuB1 PRO 346 HG3 -0.31 0.03 0.05 -0.04 2.03 1.76 1oiuB1 PRO 346 HD2 -0.62 0.12 0.08 -0.04 3.68 3.22 1oiuB1 PRO 346 HD3 -0.17 0.15 0.51 -0.04 3.65 4.09 1oiuB1 TYR 347 H -0.02 0.51 -0.09 -0.55 8.29 8.14 1oiuB1 TYR 347 HA 0.24 -0.03 0.04 -0.75 4.56 4.06 1oiuB1 TYR 347 HB2 0.04 0.29 0.06 -0.04 3.06 3.41 1oiuB1 TYR 347 HB3 0.09 -0.07 0.04 -0.04 2.98 2.99 1oiuB1 TYR 347 HD2 0.09 0.10 0.03 -0.04 7.15 7.33 1oiuB1 TYR 347 HE2 -0.02 0.01 -0.05 -0.04 6.85 6.75 1oiuB1 LEU 348 H 0.04 0.56 0.03 -0.55 8.37 8.45 1oiuB1 LEU 348 HA 0.06 0.07 0.50 -0.75 4.35 4.23 1oiuB1 LEU 348 HB2 -0.02 0.23 0.20 -0.04 1.64 2.01 1oiuB1 LEU 348 HB3 -0.03 -0.00 -0.01 -0.04 1.64 1.55 1oiuB1 LEU 348 HG 0.09 0.05 -0.07 -0.04 1.64 1.67 1oiuB1 LEU 348 HD13 0.13 -0.01 -0.00 -0.04 0.93 1.01 1oiuB1 LEU 348 HD23 -0.07 -0.02 0.01 -0.04 0.89 0.77 1oiuB1 LYS 349 H -0.20 0.41 -0.18 -0.55 8.42 7.90 1oiuB1 LYS 349 HA -0.13 0.15 0.70 -0.75 4.32 4.29 1oiuB1 LYS 349 HB2 -0.27 -0.06 0.14 -0.04 1.87 1.64 1oiuB1 LYS 349 HB3 -0.22 -0.05 0.07 -0.04 1.79 1.55 1oiuB1 LYS 349 HG2 -0.63 0.41 0.14 -0.04 1.46 1.33 1oiuB1 LYS 349 HG3 -1.05 -0.08 -0.12 -0.04 1.46 0.17 1oiuB1 LYS 349 HD2 -0.29 -0.05 0.00 -0.04 1.69 1.31 1oiuB1 LYS 349 HD3 -0.23 -0.03 0.04 -0.04 1.68 1.41 1oiuB1 LYS 349 HE2 -0.21 -0.05 0.07 -0.04 2.99 2.75 1oiuB1 LYS 349 HE3 -0.40 0.03 0.02 -0.04 2.99 2.60 1oiuB1 TYR 350 H -0.01 0.45 -0.26 -0.55 8.29 7.92 1oiuB1 TYR 350 HA -0.03 0.10 0.86 -0.75 4.56 4.73 1oiuB1 TYR 350 HB2 0.07 0.10 0.04 -0.04 3.06 3.22 1oiuB1 TYR 350 HB3 -0.02 -0.12 -0.00 -0.04 2.98 2.79 1oiuB1 TYR 350 HD2 0.01 0.02 -0.05 -0.04 7.15 7.09 1oiuB1 TYR 350 HE2 -0.16 -0.02 -0.12 -0.04 6.85 6.51 1oiuB1 LEU 351 H 0.07 0.05 0.15 -0.55 8.37 8.09 1oiuB1 LEU 351 HA 0.04 0.32 0.54 -0.75 4.35 4.49 1oiuB1 LEU 351 HB2 -0.01 -0.13 0.12 -0.04 1.64 1.58 1oiuB1 LEU 351 HB3 -0.02 -0.07 0.04 -0.04 1.64 1.55 1oiuB1 LEU 351 HG 0.02 0.04 0.02 -0.04 1.64 1.68 1oiuB1 LEU 351 HD13 0.03 -0.00 0.01 -0.04 0.93 0.93 1oiuB1 LEU 351 HD23 0.02 0.03 -0.09 -0.04 0.89 0.81 1oiuB1 PRO 352 HA 0.04 0.05 0.40 -0.51 4.44 4.42 1oiuB1 PRO 352 HB2 0.21 0.04 -0.25 -0.04 2.28 2.24 1oiuB1 PRO 352 HB3 0.14 -0.19 -0.36 -0.04 2.02 1.57 1oiuB1 PRO 352 HG2 0.11 0.20 -0.06 -0.04 2.03 2.24 1oiuB1 PRO 352 HG3 0.08 0.09 0.02 -0.04 2.03 2.18 1oiuB1 PRO 352 HD2 0.04 0.10 0.15 -0.04 3.68 3.93 1oiuB1 PRO 352 HD3 0.05 0.33 0.19 -0.04 3.65 4.19 1oiuB1 SER 353 H -0.36 0.21 -0.27 -0.55 8.46 7.49 1oiuB1 SER 353 HA -0.69 0.05 0.34 -0.75 4.49 3.44 1oiuB1 SER 353 HB2 -0.37 0.05 0.00 -0.04 3.95 3.59 1oiuB1 SER 353 HB3 -1.87 0.05 0.01 -0.04 3.93 2.08 1oiuB1 VAL 354 H -0.11 0.25 -0.35 -0.55 8.24 7.48 1oiuB1 VAL 354 HA -0.35 0.08 0.51 -0.75 4.13 3.61 1oiuB1 VAL 354 HB -0.10 0.12 0.12 -0.04 2.12 2.23 1oiuB1 VAL 354 HG13 -0.30 0.01 -0.09 -0.04 0.97 0.55 1oiuB1 VAL 354 HG23 -0.44 0.01 -0.01 -0.04 0.95 0.47 1oiuB1 ILE 355 H -0.04 0.58 -0.04 -0.55 8.25 8.20 1oiuB1 ILE 355 HA -0.11 0.04 0.42 -0.75 4.18 3.78 1oiuB1 ILE 355 HB 0.01 0.03 0.09 -0.04 1.89 1.98 1oiuB1 ILE 355 HG12 0.10 -0.03 -0.01 -0.04 1.49 1.51 1oiuB1 ILE 355 HG13 0.09 0.00 -0.11 -0.04 1.21 1.16 1oiuB1 ILE 355 HG23 -0.08 -0.00 -0.11 -0.04 0.93 0.70 1oiuB1 ILE 355 HD13 0.12 0.05 -0.12 -0.04 0.88 0.89 1oiuB1 ALA 356 H 0.02 0.59 -0.21 -0.55 8.40 8.25 1oiuB1 ALA 356 HA 0.10 0.01 0.38 -0.75 4.34 4.08 1oiuB1 ALA 356 HB3 0.02 0.02 0.02 -0.04 1.41 1.43 1oiuB1 GLY 357 H 0.15 0.34 -0.38 -0.55 8.43 7.99 1oiuB1 GLY 357 HA2 0.30 0.01 0.40 -0.51 4.01 4.21 1oiuB1 GLY 357 HA3 -0.28 0.07 0.29 -0.51 4.01 3.59 1oiuB1 ALA 358 H -0.13 0.68 -0.11 -0.55 8.40 8.29 1oiuB1 ALA 358 HA -0.12 -0.02 0.38 -0.75 4.34 3.82 1oiuB1 ALA 358 HB3 -0.14 0.02 -0.02 -0.04 1.41 1.23 1oiuB1 ALA 359 H 0.05 0.76 -0.12 -0.55 8.40 8.55 1oiuB1 ALA 359 HA 0.03 0.03 0.41 -0.75 4.34 4.05 1oiuB1 ALA 359 HB3 0.06 0.02 0.04 -0.04 1.41 1.49 1oiuB1 PHE 360 H 0.42 0.61 -0.23 -0.55 8.34 8.58 1oiuB1 PHE 360 HA 0.29 0.01 0.42 -0.75 4.62 4.59 1oiuB1 PHE 360 HB2 0.48 0.01 0.06 -0.04 3.15 3.66 1oiuB1 PHE 360 HB3 0.59 0.09 0.11 -0.04 3.06 3.80 1oiuB1 PHE 360 HD2 0.44 -0.01 -0.09 -0.04 7.28 7.58 1oiuB1 PHE 360 HE2 0.07 -0.03 -0.11 -0.04 7.38 7.27 1oiuB1 PHE 360 HZ 0.13 0.00 -0.17 -0.04 7.32 7.24 1oiuB1 HIS 361 H 0.38 0.59 -0.09 -0.55 8.41 8.73 1oiuB1 HIS 361 HA 0.01 -0.01 0.41 -0.75 4.63 4.29 1oiuB1 HIS 361 HB2 0.23 -0.07 0.10 -0.04 3.26 3.47 1oiuB1 HIS 361 HB3 -0.02 0.12 0.13 -0.04 3.20 3.40 1oiuB1 HIS 361 HD2 -0.10 0.04 -0.16 -0.04 6.97 6.70 1oiuB1 HIS 361 HE1 -0.07 0.08 0.01 -0.04 7.75 7.73 1oiuB1 LEU 362 H 0.09 0.66 -0.12 -0.55 8.37 8.46 1oiuB1 LEU 362 HA -0.06 0.02 0.36 -0.75 4.35 3.91 1oiuB1 LEU 362 HB2 0.07 0.02 0.08 -0.04 1.64 1.77 1oiuB1 LEU 362 HB3 0.03 0.05 0.08 -0.04 1.64 1.75 1oiuB1 LEU 362 HG 0.15 0.03 -0.16 -0.04 1.64 1.62 1oiuB1 LEU 362 HD13 0.14 -0.01 -0.00 -0.04 0.93 1.02 1oiuB1 LEU 362 HD23 0.16 -0.01 -0.17 -0.04 0.89 0.83 1oiuB1 ALA 363 H 0.02 0.59 -0.21 -0.55 8.40 8.26 1oiuB1 ALA 363 HA 0.03 0.05 0.41 -0.75 4.34 4.08 1oiuB1 ALA 363 HB3 0.06 0.01 0.05 -0.04 1.41 1.49 1oiuB1 LEU 364 H -0.20 0.64 -0.12 -0.55 8.37 8.14 1oiuB1 LEU 364 HA -0.13 -0.09 0.39 -0.75 4.35 3.76 1oiuB1 LEU 364 HB2 -0.65 0.11 0.07 -0.04 1.64 1.13 1oiuB1 LEU 364 HB3 -0.27 0.11 0.00 -0.04 1.64 1.44 1oiuB1 LEU 364 HG -0.11 -0.07 -0.26 -0.04 1.64 1.16 1oiuB1 LEU 364 HD13 -0.13 -0.02 -0.05 -0.04 0.93 0.69 1oiuB1 LEU 364 HD23 -0.25 -0.03 -0.36 -0.04 0.89 0.21 1oiuB1 TYR 365 H -0.13 0.63 -0.18 -0.55 8.29 8.05 1oiuB1 TYR 365 HA -0.13 0.06 0.37 -0.75 4.56 4.10 1oiuB1 TYR 365 HB2 -0.54 0.01 0.09 -0.04 3.06 2.57 1oiuB1 TYR 365 HB3 -0.26 0.03 0.11 -0.04 2.98 2.83 1oiuB1 TYR 365 HD2 -0.07 0.08 -0.15 -0.04 7.15 6.96 1oiuB1 TYR 365 HE2 -0.02 0.07 0.02 -0.04 6.85 6.88 1oiuB1 THR 366 H 0.04 0.61 -0.05 -0.55 8.28 8.34 1oiuB1 THR 366 HA -0.06 0.01 0.43 -0.75 4.39 4.02 1oiuB1 THR 366 HB 0.09 0.01 0.16 -0.04 4.32 4.54 1oiuB1 THR 366 HG23 0.15 -0.01 -0.09 -0.04 1.22 1.23 1oiuB1 VAL 367 H -0.04 0.47 -0.21 -0.55 8.24 7.91 1oiuB1 VAL 367 HA -0.03 0.09 0.37 -0.75 4.13 3.80 1oiuB1 VAL 367 HB -0.04 0.01 0.08 -0.04 2.12 2.13 1oiuB1 VAL 367 HG13 -0.03 -0.06 -0.12 -0.04 0.97 0.72 1oiuB1 VAL 367 HG23 0.00 0.01 -0.15 -0.04 0.95 0.77 1oiuB1 THR 368 H -0.09 0.57 0.08 -0.55 8.28 8.30 1oiuB1 THR 368 HA -0.06 0.20 0.80 -0.75 4.39 4.58 1oiuB1 THR 368 HB -0.03 -0.01 0.13 -0.04 4.32 4.37 1oiuB1 THR 368 HG23 -0.04 -0.01 -0.05 -0.04 1.22 1.08 1oiuB1 GLY 369 H -0.19 0.43 -0.00 -0.55 8.43 8.11 1oiuB1 GLY 369 HA2 -0.43 0.13 0.40 -0.51 4.01 3.61 1oiuB1 GLY 369 HA3 -0.13 0.02 0.60 -0.51 4.01 3.99 1oiuB1 GLN 370 H -0.03 0.03 -0.48 -0.55 8.47 7.44 1oiuB1 GLN 370 HA 0.06 0.10 0.50 -0.75 4.36 4.27 1oiuB1 GLN 370 HB2 -0.01 -0.03 -0.09 -0.04 2.15 1.98 1oiuB1 GLN 370 HB3 0.03 -0.05 0.05 -0.04 2.02 2.01 1oiuB1 GLN 370 HG2 0.02 -0.02 0.00 -0.04 2.40 2.36 1oiuB1 GLN 370 HG3 -0.01 0.11 -0.10 -0.04 2.39 2.36 1oiuB1 GLN 370 HE21 0.01 0.17 0.08 -0.04 6.97 7.19 1oiuB1 GLN 370 HE22 0.01 -0.04 0.04 -0.04 7.69 7.66 1oiuB1 SER 371 H 0.10 0.15 0.10 -0.55 8.46 8.26 1oiuB1 SER 371 HA 0.24 0.21 0.83 -0.75 4.49 5.02 1oiuB1 SER 371 HB2 0.15 -0.03 0.01 -0.04 3.95 4.04 1oiuB1 SER 371 HB3 0.24 -0.02 -0.03 -0.04 3.93 4.08 1oiuB1 TRP 372 H 0.90 0.11 0.07 -0.55 7.97 8.50 1oiuB1 TRP 372 HA 0.13 0.08 0.39 -0.75 4.62 4.46 1oiuB1 TRP 372 HB2 -0.01 0.01 0.08 -0.04 3.23 3.27 1oiuB1 TRP 372 HB3 -0.03 -0.08 0.05 -0.04 3.23 3.13 1oiuB1 TRP 372 HD1 -0.02 -0.14 -0.15 -0.04 7.22 6.87 1oiuB1 TRP 372 HE1 -0.01 0.43 -0.22 -0.04 10.20 10.37 1oiuB1 TRP 372 HE3 0.23 -0.02 -0.01 -0.04 7.59 7.75 1oiuB1 TRP 372 HZ2 -0.13 0.04 -0.13 -0.04 7.44 7.18 1oiuB1 TRP 372 HZ3 0.15 0.02 0.03 -0.04 7.13 7.28 1oiuB1 TRP 372 HH2 -0.93 0.01 -0.05 -0.04 7.19 6.19 1oiuB1 PRO 373 HA -0.04 0.14 0.51 -0.51 4.44 4.54 1oiuB1 PRO 373 HB2 -0.08 -0.16 0.06 -0.04 2.28 2.06 1oiuB1 PRO 373 HB3 -0.01 0.15 0.15 -0.04 2.02 2.27 1oiuB1 PRO 373 HG2 -0.30 -0.11 0.07 -0.04 2.03 1.64 1oiuB1 PRO 373 HG3 0.10 0.18 0.01 -0.04 2.03 2.28 1oiuB1 PRO 373 HD2 -0.55 0.03 0.15 -0.04 3.68 3.27 1oiuB1 PRO 373 HD3 0.05 0.20 0.10 -0.04 3.65 3.96 1oiuB1 GLU 374 H -0.04 0.22 0.21 -0.55 8.60 8.45 1oiuB1 GLU 374 HA -0.04 0.08 0.45 -0.75 4.29 4.03 1oiuB1 GLU 374 HB2 0.00 0.06 0.14 -0.04 2.09 2.26 1oiuB1 GLU 374 HB3 -0.01 0.02 0.19 -0.04 1.99 2.14 1oiuB1 GLU 374 HG2 -0.00 0.04 -0.02 -0.04 2.34 2.32 1oiuB1 GLU 374 HG3 -0.01 0.01 -0.43 -0.04 2.34 1.87 1oiuB1 SER 375 H -0.05 0.14 -0.13 -0.55 8.46 7.88 1oiuB1 SER 375 HA -0.01 0.08 0.49 -0.75 4.49 4.31 1oiuB1 SER 375 HB2 0.17 0.04 0.06 -0.04 3.95 4.18 1oiuB1 SER 375 HB3 0.04 0.02 0.10 -0.04 3.93 4.04 1oiuB1 LEU 376 H -0.39 0.29 -0.35 -0.55 8.37 7.37 1oiuB1 LEU 376 HA -0.55 0.08 0.66 -0.75 4.35 3.79 1oiuB1 LEU 376 HB2 -1.47 0.14 0.06 -0.04 1.64 0.33 1oiuB1 LEU 376 HB3 -1.54 -0.03 -0.00 -0.04 1.64 0.03 1oiuB1 LEU 376 HG -0.79 -0.04 -0.06 -0.04 1.64 0.70 1oiuB1 LEU 376 HD13 -0.78 0.04 -0.00 -0.04 0.93 0.14 1oiuB1 LEU 376 HD23 -0.92 0.01 -0.02 -0.04 0.89 -0.08 1oiuB1 ILE 377 H -0.23 0.29 -0.14 -0.55 8.25 7.62 1oiuB1 ILE 377 HA 0.25 0.25 0.59 -0.75 4.18 4.52 1oiuB1 ILE 377 HB 0.03 0.11 0.17 -0.04 1.89 2.16 1oiuB1 ILE 377 HG12 0.37 0.04 0.09 -0.04 1.49 1.96 1oiuB1 ILE 377 HG13 0.09 0.06 -0.04 -0.04 1.21 1.29 1oiuB1 ILE 377 HG23 0.10 -0.01 -0.19 -0.04 0.93 0.79 1oiuB1 ILE 377 HD13 0.12 -0.04 -0.02 -0.04 0.88 0.90 1oiuB1 ARG 378 H -0.05 0.40 -0.18 -0.55 8.46 8.08 1oiuB1 ARG 378 HA 0.00 0.04 0.31 -0.75 4.34 3.94 1oiuB1 ARG 378 HB2 -0.01 0.10 0.15 -0.04 1.90 2.09 1oiuB1 ARG 378 HB3 -0.00 -0.01 -0.01 -0.04 1.80 1.73 1oiuB1 ARG 378 HG2 0.01 -0.02 0.01 -0.04 1.67 1.63 1oiuB1 ARG 378 HG3 -0.00 0.06 0.04 -0.04 1.67 1.73 1oiuB1 ARG 378 HD2 0.00 0.00 -0.00 -0.04 3.22 3.18 1oiuB1 ARG 378 HD3 0.00 -0.03 -0.02 -0.04 3.22 3.14 1oiuB1 LYS 379 H -0.11 0.32 -0.19 -0.55 8.42 7.89 1oiuB1 LYS 379 HA -0.06 0.03 0.41 -0.75 4.32 3.94 1oiuB1 LYS 379 HB2 -0.14 0.05 0.11 -0.04 1.87 1.85 1oiuB1 LYS 379 HB3 -0.30 -0.01 0.12 -0.04 1.79 1.55 1oiuB1 LYS 379 HG2 -0.59 0.01 -0.19 -0.04 1.46 0.65 1oiuB1 LYS 379 HG3 -0.18 -0.05 -0.01 -0.04 1.46 1.17 1oiuB1 LYS 379 HD2 -0.21 0.02 -0.09 -0.04 1.69 1.37 1oiuB1 LYS 379 HD3 -0.26 -0.01 -0.10 -0.04 1.68 1.26 1oiuB1 LYS 379 HE2 -0.01 -0.01 -0.12 -0.04 2.99 2.80 1oiuB1 LYS 379 HE3 -0.75 -0.02 -0.07 -0.04 2.99 2.12 1oiuB1 THR 380 H -0.08 0.47 -0.18 -0.55 8.28 7.95 1oiuB1 THR 380 HA 0.02 0.17 0.56 -0.75 4.39 4.38 1oiuB1 THR 380 HB -0.50 -0.05 0.03 -0.04 4.32 3.76 1oiuB1 THR 380 HG23 0.01 -0.00 -0.03 -0.04 1.22 1.15 1oiuB1 GLY 381 H -0.01 0.56 -0.07 -0.55 8.43 8.36 1oiuB1 GLY 381 HA2 0.03 0.07 0.32 -0.51 4.01 3.91 1oiuB1 GLY 381 HA3 -0.03 0.06 0.55 -0.51 4.01 4.08 1oiuB1 TYR 382 H 0.05 0.05 -0.38 -0.55 8.29 7.46 1oiuB1 TYR 382 HA -0.00 0.09 0.66 -0.75 4.56 4.55 1oiuB1 TYR 382 HB2 0.08 -0.00 -0.05 -0.04 3.06 3.05 1oiuB1 TYR 382 HB3 -0.25 -0.02 -0.08 -0.04 2.98 2.59 1oiuB1 TYR 382 HD2 -0.01 0.01 -0.14 -0.04 7.15 6.96 1oiuB1 TYR 382 HE2 -0.01 -0.02 -0.19 -0.04 6.85 6.59 1oiuB1 THR 383 H 0.04 0.08 0.19 -0.55 8.28 8.04 1oiuB1 THR 383 HA 0.19 0.28 0.78 -0.75 4.39 4.89 1oiuB1 THR 383 HB 0.04 -0.06 0.15 -0.04 4.32 4.41 1oiuB1 THR 383 HG23 0.09 0.07 -0.11 -0.04 1.22 1.23 1oiuB1 LEU 384 H -0.02 0.25 0.11 -0.55 8.37 8.16 1oiuB1 LEU 384 HA -0.37 0.10 0.42 -0.75 4.35 3.74 1oiuB1 LEU 384 HB2 -0.07 0.01 0.15 -0.04 1.64 1.68 1oiuB1 LEU 384 HB3 -0.15 0.04 -0.06 -0.04 1.64 1.43 1oiuB1 LEU 384 HG -0.32 0.04 -0.01 -0.04 1.64 1.31 1oiuB1 LEU 384 HD13 -0.78 -0.00 -0.01 -0.04 0.93 0.10 1oiuB1 LEU 384 HD23 -0.04 0.03 0.01 -0.04 0.89 0.85 1oiuB1 GLU 385 H -0.07 0.07 -0.21 -0.55 8.60 7.85 1oiuB1 GLU 385 HA -0.08 0.12 0.47 -0.75 4.29 4.04 1oiuB1 GLU 385 HB2 -0.04 0.00 0.08 -0.04 2.09 2.10 1oiuB1 GLU 385 HB3 -0.03 -0.01 0.05 -0.04 1.99 1.96 1oiuB1 SER 386 H -0.09 0.01 -0.14 -0.55 8.46 7.70 1oiuB1 SER 386 HA -0.08 0.15 0.49 -0.75 4.49 4.29 1oiuB1 SER 386 HB2 -0.08 0.07 0.10 -0.04 3.95 3.99 1oiuB1 SER 386 HB3 -0.01 0.02 0.12 -0.04 3.93 4.02 1oiuB1 LEU 387 H -0.28 0.45 -0.22 -0.55 8.37 7.78 1oiuB1 LEU 387 HA -0.35 0.07 0.60 -0.75 4.35 3.92 1oiuB1 LEU 387 HB2 -0.46 0.06 -0.01 -0.04 1.64 1.19 1oiuB1 LEU 387 HB3 -0.41 -0.08 -0.01 -0.04 1.64 1.10 1oiuB1 LEU 387 HG -0.61 0.05 -0.13 -0.04 1.64 0.92 1oiuB1 LEU 387 HD13 -1.40 -0.01 -0.30 -0.04 0.93 -0.82 1oiuB1 LEU 387 HD23 -0.58 0.01 -0.03 -0.04 0.89 0.26 1oiuB1 LYS 388 H -0.17 0.29 -0.48 -0.55 8.42 7.51 1oiuB1 LYS 388 HA -0.15 -0.05 0.26 -0.75 4.32 3.63 1oiuB1 LYS 388 HB2 -0.11 0.08 0.19 -0.04 1.87 1.99 1oiuB1 LYS 388 HB3 -0.08 0.11 0.15 -0.04 1.79 1.93 1oiuB1 LYS 388 HG2 -0.05 -0.02 -0.15 -0.04 1.46 1.19 1oiuB1 LYS 388 HG3 -0.08 -0.07 0.01 -0.04 1.46 1.29 1oiuB1 LYS 388 HD2 -0.06 -0.04 -0.00 -0.04 1.69 1.55 1oiuB1 LYS 388 HD3 -0.04 0.03 -0.01 -0.04 1.68 1.62 1oiuB1 LYS 388 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.88 1oiuB1 LYS 388 HE3 -0.05 -0.06 -0.02 -0.04 2.99 2.82 1oiuB1 PRO 389 HA -0.01 0.04 0.41 -0.51 4.44 4.36 1oiuB1 PRO 389 HB2 0.12 0.02 0.03 -0.04 2.28 2.40 1oiuB1 PRO 389 HB3 0.08 0.03 0.05 -0.04 2.02 2.14 1oiuB1 PRO 389 HG2 -0.00 0.08 0.06 -0.04 2.03 2.12 1oiuB1 PRO 389 HG3 -0.01 0.02 0.06 -0.04 2.03 2.05 1oiuB1 PRO 389 HD2 -0.10 0.26 -0.23 -0.04 3.68 3.57 1oiuB1 PRO 389 HD3 -0.07 0.18 0.09 -0.04 3.65 3.82 1oiuB1 CYS 390 H -0.26 0.23 -0.20 -0.55 8.50 7.71 1oiuB1 CYS 390 HA -0.87 0.05 0.41 -0.75 4.58 3.43 1oiuB1 CYS 390 HB2 -0.88 -0.01 0.03 -0.04 2.97 2.07 1oiuB1 CYS 390 HB3 -0.41 0.10 0.04 -0.04 2.97 2.66 1oiuB1 LEU 391 H -0.19 0.70 -0.10 -0.55 8.37 8.24 1oiuB1 LEU 391 HA -0.05 -0.02 0.39 -0.75 4.35 3.91 1oiuB1 LEU 391 HB2 -0.16 0.20 -0.01 -0.04 1.64 1.62 1oiuB1 LEU 391 HB3 -0.09 0.05 0.02 -0.04 1.64 1.59 1oiuB1 LEU 391 HG -0.05 -0.01 -0.09 -0.04 1.64 1.46 1oiuB1 LEU 391 HD13 0.10 -0.02 0.02 -0.04 0.93 0.98 1oiuB1 LEU 391 HD23 -0.30 -0.01 -0.10 -0.04 0.89 0.44 1oiuB1 MET 392 H -0.04 0.71 -0.05 -0.55 8.47 8.54 1oiuB1 MET 392 HA 0.08 -0.00 0.36 -0.75 4.52 4.21 1oiuB1 MET 392 HB2 0.01 0.10 0.10 -0.04 2.15 2.31 1oiuB1 MET 392 HB3 0.03 -0.04 0.03 -0.04 2.03 2.01 1oiuB1 MET 392 HG2 -0.03 0.19 0.06 -0.04 2.63 2.82 1oiuB1 MET 392 HG3 -0.01 -0.04 -0.04 -0.04 2.56 2.43 1oiuB1 MET 392 HE3 -0.01 -0.01 -0.09 -0.04 2.10 1.95 1oiuB1 ASP 393 H 0.00 0.43 -0.23 -0.55 8.40 8.06 1oiuB1 ASP 393 HA 0.04 0.03 0.52 -0.75 4.63 4.45 1oiuB1 ASP 393 HB2 -0.01 0.14 0.19 -0.04 2.71 2.99 1oiuB1 ASP 393 HB3 -0.10 -0.04 -0.03 -0.04 2.70 2.49 1oiuB1 LEU 394 H 0.09 0.60 -0.06 -0.55 8.37 8.45 1oiuB1 LEU 394 HA 0.21 0.01 0.33 -0.75 4.35 4.14 1oiuB1 LEU 394 HB2 0.05 0.08 0.06 -0.04 1.64 1.78 1oiuB1 LEU 394 HB3 0.05 0.04 0.02 -0.04 1.64 1.71 1oiuB1 LEU 394 HG -0.05 -0.00 -0.11 -0.04 1.64 1.44 1oiuB1 LEU 394 HD13 -0.25 0.02 -0.03 -0.04 0.93 0.63 1oiuB1 LEU 394 HD23 -0.07 -0.01 -0.23 -0.04 0.89 0.53 1oiuB1 HIS 395 H 0.19 0.74 -0.07 -0.55 8.41 8.72 1oiuB1 HIS 395 HA 0.17 0.03 0.45 -0.75 4.63 4.53 1oiuB1 HIS 395 HB2 0.06 0.02 0.06 -0.04 3.26 3.37 1oiuB1 HIS 395 HB3 0.05 0.06 0.09 -0.04 3.20 3.36 1oiuB1 HIS 395 HD2 0.14 -0.05 0.04 -0.04 6.97 7.05 1oiuB1 HIS 395 HE1 0.03 0.13 -0.35 -0.04 7.75 7.52 1oiuB1 GLN 396 H 0.09 0.44 -0.20 -0.55 8.47 8.25 1oiuB1 GLN 396 HA -0.10 0.03 0.47 -0.75 4.36 4.00 1oiuB1 GLN 396 HB2 0.04 0.15 0.20 -0.04 2.15 2.50 1oiuB1 GLN 396 HB3 0.01 -0.06 -0.00 -0.04 2.02 1.93 1oiuB1 GLN 396 HG2 0.01 0.20 0.11 -0.04 2.40 2.68 1oiuB1 GLN 396 HG3 -0.00 -0.07 0.03 -0.04 2.39 2.31 1oiuB1 GLN 396 HE21 -0.11 0.01 -0.02 -0.04 6.97 6.81 1oiuB1 GLN 396 HE22 -0.05 0.00 -0.01 -0.04 7.69 7.59 1oiuB1 THR 397 H 0.13 0.55 -0.09 -0.55 8.28 8.32 1oiuB1 THR 397 HA 0.12 -0.02 0.42 -0.75 4.39 4.16 1oiuB1 THR 397 HB 0.12 0.14 0.14 -0.04 4.32 4.68 1oiuB1 THR 397 HG23 0.01 -0.03 -0.15 -0.04 1.22 1.02 1oiuB1 TYR 398 H 0.21 0.63 -0.18 -0.55 8.29 8.40 1oiuB1 TYR 398 HA 0.04 -0.03 0.40 -0.75 4.56 4.22 1oiuB1 TYR 398 HB2 0.07 0.02 0.12 -0.04 3.06 3.23 1oiuB1 TYR 398 HB3 0.13 0.15 0.18 -0.04 2.98 3.41 1oiuB1 TYR 398 HD2 0.17 -0.04 0.04 -0.04 7.15 7.28 1oiuB1 TYR 398 HE2 0.18 0.04 -0.05 -0.04 6.85 6.97 1oiuB1 LEU 399 H 0.03 0.62 -0.02 -0.55 8.37 8.46 1oiuB1 LEU 399 HA -0.12 0.05 0.42 -0.75 4.35 3.95 1oiuB1 LEU 399 HB2 -0.12 0.02 0.16 -0.04 1.64 1.66 1oiuB1 LEU 399 HB3 -0.09 -0.08 0.02 -0.04 1.64 1.44 1oiuB1 LEU 399 HG -0.30 0.08 0.03 -0.04 1.64 1.42 1oiuB1 LEU 399 HD13 -0.42 -0.02 -0.05 -0.04 0.93 0.40 1oiuB1 LEU 399 HD23 -0.10 0.03 -0.06 -0.04 0.89 0.72 1oiuB1 LYS 400 H 0.05 0.50 -0.27 -0.55 8.42 8.15 1oiuB1 LYS 400 HA 0.03 0.08 0.58 -0.75 4.32 4.26 1oiuB1 LYS 400 HB2 0.07 0.11 0.07 -0.04 1.87 2.08 1oiuB1 LYS 400 HB3 0.05 -0.13 0.08 -0.04 1.79 1.76 1oiuB1 LYS 400 HG2 0.01 -0.05 -0.03 -0.04 1.46 1.35 1oiuB1 LYS 400 HG3 -0.00 0.06 -0.01 -0.04 1.46 1.47 1oiuB1 LYS 400 HD2 0.03 0.00 -0.06 -0.04 1.69 1.62 1oiuB1 LYS 400 HD3 0.01 -0.07 -0.02 -0.04 1.68 1.56 1oiuB1 LYS 400 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.88 1oiuB1 LYS 400 HE3 -0.01 0.05 0.00 -0.04 2.99 2.98 1oiuB1 ALA 401 H 0.13 0.40 -0.40 -0.55 8.40 7.97 1oiuB1 ALA 401 HA 0.13 -0.08 0.34 -0.75 4.34 3.98 1oiuB1 ALA 401 HB3 0.21 0.02 0.12 -0.04 1.41 1.71 1oiuB1 PRO 402 HA 0.10 0.03 0.47 -0.51 4.44 4.52 1oiuB1 PRO 402 HB2 0.05 0.00 -0.03 -0.04 2.28 2.26 1oiuB1 PRO 402 HB3 0.06 -0.02 0.09 -0.04 2.02 2.10 1oiuB1 PRO 402 HG2 0.04 0.06 0.05 -0.04 2.03 2.14 1oiuB1 PRO 402 HG3 0.08 0.05 0.05 -0.04 2.03 2.18 1oiuB1 PRO 402 HD2 0.06 0.20 -0.18 -0.04 3.68 3.72 1oiuB1 PRO 402 HD3 0.12 0.20 0.06 -0.04 3.65 3.99 1oiuB1 GLN 403 H 0.08 0.50 -0.38 -0.55 8.47 8.13 1oiuB1 GLN 403 HA 0.05 0.12 0.71 -0.75 4.36 4.49 1oiuB1 GLN 403 HB2 0.04 0.14 0.07 -0.04 2.15 2.36 1oiuB1 GLN 403 HB3 0.02 -0.10 0.07 -0.04 2.02 1.97 1oiuB1 GLN 403 HG2 0.02 -0.05 -0.01 -0.04 2.40 2.32 1oiuB1 GLN 403 HG3 0.02 -0.02 -0.02 -0.04 2.39 2.34 1oiuB1 GLN 403 HE21 0.02 0.08 -0.01 -0.04 6.97 7.01 1oiuB1 GLN 403 HE22 0.02 -0.01 0.00 -0.04 7.69 7.66 1oiuB1 HIS 404 H 0.18 0.43 -0.14 -0.55 8.41 8.33 1oiuB1 HIS 404 HA 0.03 -0.06 0.45 -0.75 4.63 4.30 1oiuB1 HIS 404 HB2 0.05 0.09 0.13 -0.04 3.26 3.49 1oiuB1 HIS 404 HB3 0.05 0.21 0.14 -0.04 3.20 3.56 1oiuB1 HIS 404 HD2 0.04 0.06 -0.00 -0.04 6.97 7.02 1oiuB1 HIS 404 HE1 0.03 -0.03 -0.00 -0.04 7.75 7.70 1oiuB1 ALA 405 H -0.20 0.08 0.18 -0.55 8.40 7.91 1oiuB1 ALA 405 HA 0.05 0.11 0.40 -0.75 4.34 4.16 1oiuB1 ALA 405 HB3 -0.00 -0.02 0.10 -0.04 1.41 1.45 1oiuB1 GLN 406 H 0.81 0.06 -0.35 -0.55 8.47 8.44 1oiuB1 GLN 406 HA 0.12 0.10 0.85 -0.75 4.36 4.69 1oiuB1 GLN 406 HB2 0.11 0.01 0.07 -0.04 2.15 2.31 1oiuB1 GLN 406 HB3 0.04 -0.09 -0.00 -0.04 2.02 1.92 1oiuB1 GLN 406 HG2 0.11 0.17 -0.16 -0.04 2.40 2.48 1oiuB1 GLN 406 HG3 0.11 0.01 -0.04 -0.04 2.39 2.43 1oiuB1 GLN 406 HE21 0.08 -0.02 -0.12 -0.04 6.97 6.87 1oiuB1 GLN 406 HE22 0.09 0.05 -0.14 -0.04 7.69 7.65 1oiuB1 GLN 407 H 0.08 0.10 0.16 -0.55 8.47 8.26 1oiuB1 GLN 407 HA 0.08 0.28 0.87 -0.75 4.36 4.84 1oiuB1 GLN 407 HB2 0.07 -0.01 0.00 -0.04 2.15 2.18 1oiuB1 GLN 407 HB3 0.08 -0.05 0.08 -0.04 2.02 2.08 1oiuB1 GLN 407 HG2 0.10 0.13 -0.43 -0.04 2.40 2.15 1oiuB1 GLN 407 HG3 0.07 -0.01 -0.09 -0.04 2.39 2.32 1oiuB1 GLN 407 HE21 0.12 0.22 0.04 -0.04 6.97 7.30 1oiuB1 GLN 407 HE22 0.13 0.51 -0.18 -0.04 7.69 8.11 1oiuB1 SER 408 H 0.06 0.10 0.06 -0.55 8.46 8.14 1oiuB1 SER 408 HA 0.07 0.11 0.23 -0.75 4.49 4.15 1oiuB1 SER 408 HB2 0.05 0.02 0.13 -0.04 3.95 4.11 1oiuB1 SER 408 HB3 0.05 0.01 0.02 -0.04 3.93 3.97 1oiuB1 ILE 409 H 0.06 0.10 -0.24 -0.55 8.25 7.63 1oiuB1 ILE 409 HA 0.18 0.08 0.48 -0.75 4.18 4.17 1oiuB1 ILE 409 HB 0.02 0.04 -0.02 -0.04 1.89 1.89 1oiuB1 ILE 409 HG12 0.03 0.01 -0.08 -0.04 1.49 1.41 1oiuB1 ILE 409 HG13 0.01 -0.12 -0.06 -0.04 1.21 1.01 1oiuB1 ILE 409 HG23 0.09 0.02 -0.15 -0.04 0.93 0.84 1oiuB1 ILE 409 HD13 -0.12 0.01 -0.27 -0.04 0.88 0.46 1oiuB1 ARG 410 H 0.18 0.12 -0.18 -0.55 8.46 8.03 1oiuB1 ARG 410 HA 0.30 0.05 0.40 -0.75 4.34 4.33 1oiuB1 ARG 410 HB2 0.14 0.06 0.10 -0.04 1.90 2.16 1oiuB1 ARG 410 HB3 0.12 0.05 -0.09 -0.04 1.80 1.84 1oiuB1 ARG 410 HG2 0.38 0.02 -0.00 -0.04 1.67 2.03 1oiuB1 ARG 410 HG3 0.25 -0.06 -0.00 -0.04 1.67 1.82 1oiuB1 ARG 410 HD2 0.19 -0.06 -0.38 -0.04 3.22 2.94 1oiuB1 ARG 410 HD3 0.13 0.06 -0.12 -0.04 3.22 3.26 1oiuB1 GLU 411 H 0.11 0.47 -0.23 -0.55 8.60 8.40 1oiuB1 GLU 411 HA 0.06 0.06 0.35 -0.75 4.29 4.01 1oiuB1 GLU 411 HB2 0.06 0.04 0.08 -0.04 2.09 2.24 1oiuB1 GLU 411 HB3 0.05 -0.03 -0.02 -0.04 1.99 1.94 1oiuB1 GLU 411 HG2 0.07 0.26 0.01 -0.04 2.34 2.64 1oiuB1 GLU 411 HG3 0.05 -0.07 -0.07 -0.04 2.34 2.22 1oiuB1 LYS 412 H 0.09 0.54 -0.09 -0.55 8.42 8.41 1oiuB1 LYS 412 HA 0.03 -0.01 0.46 -0.75 4.32 4.05 1oiuB1 LYS 412 HB2 0.02 0.00 0.11 -0.04 1.87 1.97 1oiuB1 LYS 412 HB3 0.11 0.09 0.21 -0.04 1.79 2.16 1oiuB1 LYS 412 HG2 -0.65 -0.01 -0.31 -0.04 1.46 0.45 1oiuB1 LYS 412 HG3 -0.06 -0.04 -0.01 -0.04 1.46 1.30 1oiuB1 LYS 412 HD2 -0.02 0.02 -0.05 -0.04 1.69 1.60 1oiuB1 LYS 412 HD3 0.05 -0.02 -0.04 -0.04 1.68 1.63 1oiuB1 LYS 412 HE2 -0.77 -0.02 -0.09 -0.04 2.99 2.07 1oiuB1 LYS 412 HE3 -0.10 0.02 -0.08 -0.04 2.99 2.79 1oiuB1 TYR 413 H 0.25 0.63 -0.23 -0.55 8.29 8.38 1oiuB1 TYR 413 HA 0.06 0.04 0.54 -0.75 4.56 4.45 1oiuB1 TYR 413 HB2 -0.17 0.16 0.07 -0.04 3.06 3.08 1oiuB1 TYR 413 HB3 -0.26 -0.13 0.11 -0.04 2.98 2.65 1oiuB1 TYR 413 HD2 0.04 0.15 0.03 -0.04 7.15 7.33 1oiuB1 TYR 413 HE2 -0.08 -0.02 -0.03 -0.04 6.85 6.67 1oiuB1 LYS 414 H 0.06 0.42 -0.60 -0.55 8.42 7.75 1oiuB1 LYS 414 HA 0.02 0.04 0.60 -0.75 4.32 4.22 1oiuB1 LYS 414 HB2 0.03 0.23 0.10 -0.04 1.87 2.19 1oiuB1 LYS 414 HB3 0.02 -0.09 0.03 -0.04 1.79 1.70 1oiuB1 LYS 414 HG2 0.01 -0.03 -0.06 -0.04 1.46 1.34 1oiuB1 LYS 414 HG3 0.03 0.28 0.01 -0.04 1.46 1.73 1oiuB1 LYS 414 HD2 0.03 -0.01 0.01 -0.04 1.69 1.67 1oiuB1 LYS 414 HD3 0.02 -0.05 -0.03 -0.04 1.68 1.58 1oiuB1 LYS 414 HE2 0.03 0.03 -0.10 -0.04 2.99 2.91 1oiuB1 LYS 414 HE3 0.04 0.02 -0.22 -0.04 2.99 2.79 1oiuB1 ASN 415 H 0.06 0.43 -0.19 -0.55 8.53 8.29 1oiuB1 ASN 415 HA -0.01 0.06 0.37 -0.75 4.76 4.43 1oiuB1 ASN 415 HB2 0.03 0.20 0.20 -0.04 2.88 3.27 1oiuB1 ASN 415 HB3 0.04 -0.07 0.10 -0.04 2.79 2.81 1oiuB1 ASN 415 HD21 -0.05 0.01 0.04 -0.04 7.03 7.00 1oiuB1 ASN 415 HD22 -0.01 0.09 0.06 -0.04 7.74 7.83 1oiuB1 SER 416 H -0.06 0.20 0.18 -0.55 8.46 8.23 1oiuB1 SER 416 HA -0.08 0.09 0.36 -0.75 4.49 4.10 1oiuB1 SER 416 HB2 -0.10 0.03 0.06 -0.04 3.95 3.90 1oiuB1 SER 416 HB3 -0.06 0.07 0.12 -0.04 3.93 4.03 1oiuB1 LYS 417 H -0.23 0.08 -0.30 -0.55 8.42 7.41 1oiuB1 LYS 417 HA -0.36 0.08 0.42 -0.75 4.32 3.71 1oiuB1 LYS 417 HB2 -0.34 -0.01 0.07 -0.04 1.87 1.54 1oiuB1 LYS 417 HB3 -0.92 0.04 -0.05 -0.04 1.79 0.82 1oiuB1 LYS 417 HG2 -0.51 0.01 0.02 -0.04 1.46 0.93 1oiuB1 LYS 417 HG3 -0.29 0.00 0.04 -0.04 1.46 1.17 1oiuB1 LYS 417 HD2 -0.80 -0.01 -0.08 -0.04 1.69 0.75 1oiuB1 LYS 417 HD3 -0.24 0.01 -0.03 -0.04 1.68 1.39 1oiuB1 LYS 417 HE2 -0.34 -0.04 -0.01 -0.04 2.99 2.56 1oiuB1 LYS 417 HE3 -0.13 0.04 -0.03 -0.04 2.99 2.84 1oiuB1 TYR 418 H -0.23 0.34 -0.37 -0.55 8.29 7.47 1oiuB1 TYR 418 HA 0.04 0.15 0.74 -0.75 4.56 4.73 1oiuB1 TYR 418 HB2 -0.10 0.08 0.08 -0.04 3.06 3.08 1oiuB1 TYR 418 HB3 0.18 -0.02 0.15 -0.04 2.98 3.24 1oiuB1 TYR 418 HD2 -0.15 0.09 -0.02 -0.04 7.15 7.03 1oiuB1 TYR 418 HE2 -0.13 -0.01 -0.06 -0.04 6.85 6.60 1oiuB1 HIS 419 H -0.39 0.48 -0.53 -0.55 8.41 7.43 1oiuB1 HIS 419 HA 0.01 0.04 0.29 -0.75 4.63 4.22 1oiuB1 HIS 419 HB2 0.05 0.06 -0.14 -0.04 3.26 3.19 1oiuB1 HIS 419 HB3 0.02 -0.03 0.08 -0.04 3.20 3.22 1oiuB1 HIS 419 HD2 -0.00 -0.01 -0.01 -0.04 6.97 6.89 1oiuB1 HIS 419 HE1 0.01 -0.01 0.00 -0.04 7.75 7.72 1oiuB1 GLY 420 H 0.06 0.33 -0.61 -0.55 8.43 7.67 1oiuB1 GLY 420 HA2 0.04 0.10 0.13 -0.51 4.01 3.77 1oiuB1 GLY 420 HA3 0.03 -0.03 0.24 -0.51 4.01 3.75 1oiuB1 VAL 421 H 0.12 0.38 -0.19 -0.55 8.24 8.01 1oiuB1 VAL 421 HA 0.02 0.06 0.22 -0.75 4.13 3.67 1oiuB1 VAL 421 HB -0.00 -0.04 0.02 -0.04 2.12 2.05 1oiuB1 VAL 421 HG13 0.10 0.02 0.02 -0.04 0.97 1.07 1oiuB1 VAL 421 HG23 0.12 0.04 -0.20 -0.04 0.95 0.87 1oiuB1 SER 422 H -0.17 0.33 -0.36 -0.55 8.46 7.71 1oiuB1 SER 422 HA -0.66 0.09 0.41 -0.75 4.49 3.57 1oiuB1 SER 422 HB2 -0.25 -0.03 0.07 -0.04 3.95 3.70 1oiuB1 SER 422 HB3 -0.77 -0.11 0.00 -0.04 3.93 3.01 1oiuB1 LEU 423 H -0.05 0.46 -0.39 -0.55 8.37 7.85 1oiuB1 LEU 423 HA 0.00 0.12 0.67 -0.75 4.35 4.39 1oiuB1 LEU 423 HB2 0.00 0.11 0.07 -0.04 1.64 1.78 1oiuB1 LEU 423 HB3 0.01 -0.08 0.09 -0.04 1.64 1.62 1oiuB1 LEU 423 HG -0.01 -0.05 -0.09 -0.04 1.64 1.44 1oiuB1 LEU 423 HD13 0.01 -0.01 0.03 -0.04 0.93 0.91 1oiuB1 LEU 423 HD23 0.01 0.00 -0.08 -0.04 0.89 0.79 1oiuB1 LEU 424 H 0.00 0.34 -0.23 -0.55 8.37 7.93 1oiuB1 LEU 424 HA 0.02 -0.05 0.47 -0.75 4.35 4.04 1oiuB1 LEU 424 HB2 0.10 0.11 0.05 -0.04 1.64 1.87 1oiuB1 LEU 424 HB3 0.07 0.04 -0.03 -0.04 1.64 1.68 1oiuB1 LEU 424 HG 0.03 0.00 0.05 -0.04 1.64 1.68 1oiuB1 LEU 424 HD13 0.04 -0.02 -0.01 -0.04 0.93 0.90 1oiuB1 LEU 424 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.84 1oiuB1 ASN 425 H 0.01 0.03 0.14 -0.55 8.53 8.16 1oiuB1 ASN 425 HA -0.04 0.18 0.66 -0.75 4.76 4.81 1oiuB1 ASN 425 HB2 -0.02 -0.07 0.10 -0.04 2.88 2.84 1oiuB1 ASN 425 HB3 -0.03 0.07 0.03 -0.04 2.79 2.81 1oiuB1 ASN 425 HD21 -0.00 -0.05 -0.01 -0.04 7.03 6.92 1oiuB1 ASN 425 HD22 -0.01 0.11 -0.04 -0.04 7.74 7.76 1oiuB1 PRO 426 HA -0.35 0.07 0.48 -0.51 4.44 4.13 1oiuB1 PRO 426 HB2 -0.37 0.09 -0.13 -0.04 2.28 1.83 1oiuB1 PRO 426 HB3 -1.91 -0.02 -0.06 -0.04 2.02 -0.01 1oiuB1 PRO 426 HG2 -0.20 -0.04 0.03 -0.04 2.03 1.77 1oiuB1 PRO 426 HG3 -0.35 0.15 -0.02 -0.04 2.03 1.76 1oiuB1 PRO 426 HD2 -0.12 0.00 0.23 -0.04 3.68 3.76 1oiuB1 PRO 426 HD3 -0.22 0.31 0.17 -0.04 3.65 3.87 1oiuB1 PRO 427 HA 0.04 0.03 0.45 -0.51 4.44 4.44 1oiuB1 PRO 427 HB2 0.19 0.15 -0.04 -0.04 2.28 2.54 1oiuB1 PRO 427 HB3 0.07 0.07 0.07 -0.04 2.02 2.19 1oiuB1 PRO 427 HG2 0.09 -0.04 -0.04 -0.04 2.03 2.00 1oiuB1 PRO 427 HG3 0.24 0.03 0.01 -0.04 2.03 2.26 1oiuB1 PRO 427 HD2 0.12 0.05 0.16 -0.04 3.68 3.97 1oiuB1 PRO 427 HD3 0.14 0.17 0.18 -0.04 3.65 4.11 1oiuB1 GLU 428 H 0.07 0.09 0.16 -0.55 8.60 8.37 1oiuB1 GLU 428 HA 0.07 0.15 0.49 -0.75 4.29 4.24 1oiuB1 GLU 428 HB2 0.05 -0.06 0.11 -0.04 2.09 2.15 1oiuB1 GLU 428 HB3 0.04 -0.03 0.04 -0.04 1.99 2.01 1oiuB1 GLU 428 HG2 0.01 0.07 0.02 -0.04 2.34 2.40 1oiuB1 GLU 428 HG3 0.02 0.04 0.08 -0.04 2.34 2.44 1oiuB1 THR 429 H 0.13 0.14 -0.03 -0.55 8.28 7.98 1oiuB1 THR 429 HA 0.19 0.20 0.76 -0.75 4.39 4.78 1oiuB1 THR 429 HB 0.06 -0.15 0.07 -0.04 4.32 4.26 1oiuB1 THR 429 HG23 0.07 0.02 -0.21 -0.04 1.22 1.05 1oiuB1 LEU 430 H -0.03 0.05 0.10 -0.55 8.37 7.94 1oiuB1 LEU 430 HA -0.26 0.29 0.79 -0.75 4.35 4.42 1oiuB1 LEU 430 HB2 -0.14 -0.08 -0.02 -0.04 1.64 1.36 1oiuB1 LEU 430 HB3 -0.23 0.01 -0.09 -0.04 1.64 1.28 1oiuB1 LEU 430 HG -0.71 0.01 -0.17 -0.04 1.64 0.74 1oiuB1 LEU 430 HD13 -0.13 -0.01 -0.12 -0.04 0.93 0.63 1oiuB1 LEU 430 HD23 -0.35 0.05 -0.21 -0.04 0.89 0.34 1oiuB1 ASN 431 H -0.03 -0.04 0.01 -0.55 8.53 7.93 1oiuB1 ASN 431 HA -0.02 0.01 0.30 -0.75 4.76 4.30 1oiuB1 ASN 431 HB2 -0.00 0.10 0.22 -0.04 2.88 3.16 1oiuB1 ASN 431 HB3 0.01 -0.02 0.06 -0.04 2.79 2.81 1oiuB1 ASN 431 HD21 0.07 0.03 -0.17 -0.04 7.03 6.92 1oiuB1 ASN 431 HD22 0.03 -0.01 -0.05 -0.04 7.74 7.67 1oiuB1 LEU 432 H -0.05 0.07 -0.15 -0.55 8.37 7.69 1oiuB1 LEU 432 HA -0.07 0.30 0.66 -0.75 4.35 4.48 1oiuB1 LEU 432 HB2 -0.07 -0.01 -0.01 -0.04 1.64 1.51 1oiuB1 LEU 432 HB3 -0.10 -0.00 -0.02 -0.04 1.64 1.47 1oiuB1 LEU 432 HG -0.13 -0.07 -0.36 -0.04 1.64 1.05 1oiuB1 LEU 432 HD13 -0.11 0.01 -0.08 -0.04 0.93 0.70 1oiuB1 LEU 432 HD23 -0.18 0.04 -0.12 -0.04 0.89 0.58