============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. PHE 4 1.000 26.829 -10.827 -11.203 -99.200 -91.000 HIS 5 0.900 18.421 -16.760 -13.525 -99.200 -91.000 PHE 7 1.000 16.303 -14.148 -11.018 -99.200 -91.000 PHE 9 1.000 8.652 -5.887 -13.050 -99.200 -91.000 TYR 10 0.840 7.644 -14.166 -16.395 -99.200 -91.000 PHE 19 1.000 8.884 -6.255 -7.605 -99.200 -91.000 TYR 37 0.840 9.707 -4.232 -2.990 -99.200 -91.000 TYR 40 0.840 9.724 -16.945 1.037 -99.200 -91.000 PHE 59 1.000 20.228 -3.092 -13.923 -99.200 -91.000 HIS 71 0.900 36.296 -10.566 1.884 -99.200 -91.000 PHE 80 1.000 21.260 -9.105 -15.290 -99.200 -91.000 TYR 91 0.840 21.608 -6.876 -4.193 -99.200 -91.000 TYR 93 0.840 16.386 -13.399 3.958 -99.200 -91.000 TRP 114 1.040 33.644 -7.064 24.068 -99.200 -91.000 TRP6 114 1.020 33.290 -4.983 22.990 -99.200 -91.000 HIS 115 0.900 33.145 -14.779 20.730 -99.200 -91.000 PHE 130 1.000 37.549 -8.258 -2.427 -99.200 -91.000 HIS 132 0.900 38.759 1.569 1.930 -99.200 -91.000 HIS 135 0.900 43.459 0.127 -6.066 -99.200 -91.000 HIS 136 0.900 35.428 -1.060 -6.809 -99.200 -91.000 HIS 138 0.900 29.250 0.827 1.190 -99.200 -91.000 PHE 152 1.000 23.373 -13.471 14.697 -99.200 -91.000 PHE 159 1.000 28.863 -3.608 -1.823 -99.200 -91.000 TYR 176 0.840 25.889 5.736 10.386 -99.200 -91.000 TYR 193 0.840 34.069 10.973 10.780 -99.200 -91.000 PHE 195 1.000 34.740 -0.577 10.859 -99.200 -91.000 HIS 212 0.900 12.333 12.504 19.984 -99.200 -91.000 TYR 235 0.840 28.200 8.436 26.524 -99.200 -91.000 TYR 252 0.840 36.404 6.142 22.797 -99.200 -91.000 HIS 260 0.900 42.619 13.864 13.630 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oibA1 ASP 162 HA 0.28 -0.06 0.08 -0.75 4.63 4.18 2oibA1 ASP 162 HB2 0.11 -0.06 0.05 -0.04 2.71 2.77 2oibA1 ASP 162 HB3 0.07 0.00 0.01 -0.04 2.70 2.73 2oibA1 THR 163 H -0.51 0.21 -0.02 -0.55 8.28 7.41 2oibA1 THR 163 HA -0.18 0.11 0.63 -0.75 4.39 4.19 2oibA1 THR 163 HB -0.37 0.04 0.22 -0.04 4.32 4.17 2oibA1 THR 163 HG23 -0.11 -0.01 0.01 -0.04 1.22 1.07 2oibA1 ARG 164 H -0.17 0.34 -0.11 -0.55 8.46 7.96 2oibA1 ARG 164 HA -0.08 0.01 0.27 -0.75 4.34 3.79 2oibA1 ARG 164 HB2 -0.13 0.16 0.07 -0.04 1.90 1.95 2oibA1 ARG 164 HB3 -0.07 -0.04 0.12 -0.04 1.80 1.77 2oibA1 ARG 164 HG2 -0.09 -0.02 -0.16 -0.04 1.67 1.35 2oibA1 ARG 164 HG3 -0.06 -0.02 -0.03 -0.04 1.67 1.51 2oibA1 ARG 164 HD2 -0.05 0.04 0.06 -0.04 3.22 3.23 2oibA1 ARG 164 HD3 -0.04 -0.03 0.01 -0.04 3.22 3.12 2oibA1 PHE 165 H -0.04 0.01 -0.22 -0.55 8.34 7.54 2oibA1 PHE 165 HA 0.05 0.30 0.72 -0.75 4.62 4.93 2oibA1 PHE 165 HB2 0.31 -0.08 -0.13 -0.04 3.15 3.21 2oibA1 PHE 165 HB3 0.17 -0.04 -0.17 -0.04 3.06 2.99 2oibA1 PHE 165 HD2 0.06 0.05 -0.19 -0.04 7.28 7.16 2oibA1 PHE 165 HE2 -0.01 0.14 -0.05 -0.04 7.38 7.41 2oibA1 PHE 165 HZ -0.03 0.15 -0.44 -0.04 7.32 6.96 2oibA1 HIS 166 H 0.19 0.62 0.33 -0.55 8.41 9.00 2oibA1 HIS 166 HA -0.20 0.07 0.62 -0.75 4.63 4.36 2oibA1 HIS 166 HB2 -0.18 0.07 0.07 -0.04 3.26 3.17 2oibA1 HIS 166 HB3 -0.33 -0.03 0.06 -0.04 3.20 2.85 2oibA1 HIS 166 HD2 -0.22 0.02 0.00 -0.04 6.97 6.72 2oibA1 HIS 166 HE1 -0.53 -0.09 -0.08 -0.04 7.75 7.01 2oibA1 SER 167 H -0.72 0.17 0.16 -0.55 8.46 7.53 2oibA1 SER 167 HA -1.15 0.16 0.82 -0.75 4.49 3.56 2oibA1 SER 167 HB2 -0.35 0.06 0.05 -0.04 3.95 3.67 2oibA1 SER 167 HB3 -0.36 -0.03 0.15 -0.04 3.93 3.64 2oibA1 PHE 168 H -0.22 0.91 0.39 -0.55 8.34 8.87 2oibA1 PHE 168 HA -0.19 0.10 0.79 -0.75 4.62 4.56 2oibA1 PHE 168 HB2 -0.07 0.07 -0.11 -0.04 3.15 2.99 2oibA1 PHE 168 HB3 -0.08 0.01 -0.10 -0.04 3.06 2.85 2oibA1 PHE 168 HD2 -0.04 -0.01 -0.10 -0.04 7.28 7.09 2oibA1 PHE 168 HE2 0.02 -0.01 -0.18 -0.04 7.38 7.17 2oibA1 PHE 168 HZ -0.01 0.04 -0.17 -0.04 7.32 7.13 2oibA1 SER 169 H -0.05 0.15 0.15 -0.55 8.46 8.16 2oibA1 SER 169 HA 0.05 0.12 0.79 -0.75 4.49 4.70 2oibA1 SER 169 HB2 -0.47 -0.02 0.11 -0.04 3.95 3.53 2oibA1 SER 169 HB3 0.02 -0.07 0.08 -0.04 3.93 3.92 2oibA1 PHE 170 H 0.23 0.14 0.10 -0.55 8.34 8.26 2oibA1 PHE 170 HA 0.05 0.15 0.30 -0.75 4.62 4.37 2oibA1 PHE 170 HB2 0.05 -0.22 0.17 -0.04 3.15 3.11 2oibA1 PHE 170 HB3 0.09 0.03 0.11 -0.04 3.06 3.25 2oibA1 PHE 170 HD2 0.08 -0.01 -0.04 -0.04 7.28 7.27 2oibA1 PHE 170 HE2 -0.07 0.05 -0.09 -0.04 7.38 7.23 2oibA1 PHE 170 HZ -0.06 0.05 -0.08 -0.04 7.32 7.19 2oibA1 TYR 171 H 0.20 0.09 -0.17 -0.55 8.29 7.87 2oibA1 TYR 171 HA -0.13 0.10 0.31 -0.75 4.56 4.09 2oibA1 TYR 171 HB2 -0.00 0.08 0.03 -0.04 3.06 3.12 2oibA1 TYR 171 HB3 0.07 0.03 0.06 -0.04 2.98 3.09 2oibA1 TYR 171 HD2 0.03 -0.00 -0.17 -0.04 7.15 6.97 2oibA1 TYR 171 HE2 0.03 0.04 -0.03 -0.04 6.85 6.85 2oibA1 GLU 172 H -0.76 0.13 -0.33 -0.55 8.60 7.09 2oibA1 GLU 172 HA -0.14 0.08 0.44 -0.75 4.29 3.91 2oibA1 GLU 172 HB2 -0.14 0.15 0.08 -0.04 2.09 2.14 2oibA1 GLU 172 HB3 -0.05 0.04 -0.02 -0.04 1.99 1.92 2oibA1 GLU 172 HG2 -0.29 0.04 0.03 -0.04 2.34 2.09 2oibA1 GLU 172 HG3 -1.00 -0.12 0.05 -0.04 2.34 1.23 2oibA1 LEU 173 H -0.24 0.28 -0.23 -0.55 8.37 7.64 2oibA1 LEU 173 HA -0.32 0.06 0.31 -0.75 4.35 3.65 2oibA1 LEU 173 HB2 -0.13 0.09 -0.01 -0.04 1.64 1.55 2oibA1 LEU 173 HB3 -0.15 0.02 -0.13 -0.04 1.64 1.34 2oibA1 LEU 173 HG -0.21 0.01 -0.13 -0.04 1.64 1.26 2oibA1 LEU 173 HD13 -0.05 0.00 -0.26 -0.04 0.93 0.58 2oibA1 LEU 173 HD23 -0.78 0.00 -0.22 -0.04 0.89 -0.16 2oibA1 LYS 174 H -0.46 0.50 -0.11 -0.55 8.42 7.80 2oibA1 LYS 174 HA -0.99 0.02 0.43 -0.75 4.32 3.02 2oibA1 LYS 174 HB2 -0.60 0.03 -0.01 -0.04 1.87 1.25 2oibA1 LYS 174 HB3 -0.28 0.01 0.11 -0.04 1.79 1.58 2oibA1 LYS 174 HG2 -0.11 0.02 -0.23 -0.04 1.46 1.10 2oibA1 LYS 174 HG3 -0.10 -0.04 -0.06 -0.04 1.46 1.22 2oibA1 LYS 174 HD2 0.12 0.05 -0.07 -0.04 1.69 1.75 2oibA1 LYS 174 HD3 -0.01 -0.06 -0.07 -0.04 1.68 1.50 2oibA1 LYS 174 HE2 0.10 -0.00 -0.04 -0.04 2.99 3.00 2oibA1 LYS 174 HE3 0.03 -0.02 -0.05 -0.04 2.99 2.92 2oibA1 ASN 175 H -0.18 0.61 -0.18 -0.55 8.53 8.23 2oibA1 ASN 175 HA -0.10 -0.00 0.44 -0.75 4.76 4.34 2oibA1 ASN 175 HB2 -0.06 0.17 0.24 -0.04 2.88 3.19 2oibA1 ASN 175 HB3 -0.04 -0.03 0.04 -0.04 2.79 2.72 2oibA1 ASN 175 HD21 0.12 -0.06 -0.03 -0.04 7.03 7.02 2oibA1 ASN 175 HD22 0.10 -0.02 0.01 -0.04 7.74 7.79 2oibA1 VAL 176 H -0.21 0.41 -0.15 -0.55 8.24 7.74 2oibA1 VAL 176 HA -0.07 0.08 0.29 -0.75 4.13 3.67 2oibA1 VAL 176 HB -0.07 -0.12 0.11 -0.04 2.12 2.01 2oibA1 VAL 176 HG13 -0.06 0.02 0.07 -0.04 0.97 0.95 2oibA1 VAL 176 HG23 -0.22 0.01 -0.11 -0.04 0.95 0.59 2oibA1 THR 177 H -0.36 0.24 -0.66 -0.55 8.28 6.95 2oibA1 THR 177 HA -0.16 0.39 1.00 -0.75 4.39 4.87 2oibA1 THR 177 HB -0.37 -0.05 0.12 -0.04 4.32 3.98 2oibA1 THR 177 HG23 -0.37 0.04 -0.23 -0.04 1.22 0.62 2oibA1 ASN 178 H -0.12 0.31 -0.13 -0.55 8.53 8.04 2oibA1 ASN 178 HA -0.06 0.05 0.34 -0.75 4.76 4.34 2oibA1 ASN 178 HB2 -0.01 0.03 -0.02 -0.04 2.88 2.84 2oibA1 ASN 178 HB3 -0.01 0.06 0.21 -0.04 2.79 3.01 2oibA1 ASN 178 HD21 0.01 -0.02 0.05 -0.04 7.03 7.04 2oibA1 ASN 178 HD22 0.02 -0.02 0.10 -0.04 7.74 7.80 2oibA1 ASN 179 H -0.20 0.43 0.00 -0.55 8.53 8.22 2oibA1 ASN 179 HA -0.17 0.01 0.26 -0.75 4.76 4.11 2oibA1 ASN 179 HB2 -0.01 0.14 -0.03 -0.04 2.88 2.94 2oibA1 ASN 179 HB3 0.01 -0.04 0.10 -0.04 2.79 2.82 2oibA1 ASN 179 HD21 -0.02 -0.01 -0.09 -0.04 7.03 6.87 2oibA1 ASN 179 HD22 -0.02 0.07 -0.30 -0.04 7.74 7.46 2oibA1 PHE 180 H -0.58 0.07 -0.28 -0.55 8.34 6.99 2oibA1 PHE 180 HA -0.51 0.06 0.18 -0.75 4.62 3.60 2oibA1 PHE 180 HB2 -0.19 0.08 -0.11 -0.04 3.15 2.89 2oibA1 PHE 180 HB3 -0.58 -0.04 0.10 -0.04 3.06 2.50 2oibA1 PHE 180 HD2 -0.89 0.02 -0.16 -0.04 7.28 6.21 2oibA1 PHE 180 HE2 -0.56 -0.03 -0.19 -0.04 7.38 6.56 2oibA1 PHE 180 HZ -0.21 -0.07 -0.26 -0.04 7.32 6.74 2oibA1 ASP 181 H 0.01 0.49 -0.18 -0.55 8.40 8.17 2oibA1 ASP 181 HA 0.11 0.02 0.47 -0.75 4.63 4.48 2oibA1 ASP 181 HB2 0.04 0.33 0.22 -0.04 2.71 3.26 2oibA1 ASP 181 HB3 0.09 -0.08 0.25 -0.04 2.70 2.92 2oibA1 GLU 182 H 0.18 0.22 0.29 -0.55 8.60 8.75 2oibA1 GLU 182 HA 0.24 0.06 0.28 -0.75 4.29 4.12 2oibA1 GLU 182 HB2 0.12 -0.01 0.10 -0.04 2.09 2.26 2oibA1 GLU 182 HB3 0.09 -0.04 0.12 -0.04 1.99 2.12 2oibA1 GLU 182 HG2 0.47 -0.04 -0.01 -0.04 2.34 2.72 2oibA1 GLU 182 HG3 0.26 0.23 0.15 -0.04 2.34 2.94 2oibA1 ARG 183 H 0.09 0.02 -0.30 -0.55 8.46 7.71 2oibA1 ARG 183 HA 0.04 0.12 0.59 -0.75 4.34 4.33 2oibA1 ARG 183 HB2 0.05 -0.05 -0.02 -0.04 1.90 1.84 2oibA1 ARG 183 HB3 0.03 0.09 -0.05 -0.04 1.80 1.83 2oibA1 ARG 183 HG2 0.03 0.02 0.01 -0.04 1.67 1.70 2oibA1 ARG 183 HG3 0.05 -0.09 0.00 -0.04 1.67 1.59 2oibA1 ARG 183 HD2 0.03 0.10 -0.03 -0.04 3.22 3.28 2oibA1 ARG 183 HD3 0.03 -0.03 -0.01 -0.04 3.22 3.17 2oibA1 PRO 184 HA 0.00 0.31 0.48 -0.51 4.44 4.72 2oibA1 PRO 184 HB2 0.01 -0.11 -0.05 -0.04 2.28 2.09 2oibA1 PRO 184 HB3 0.01 0.06 0.08 -0.04 2.02 2.13 2oibA1 PRO 184 HG2 0.01 0.04 0.06 -0.04 2.03 2.09 2oibA1 PRO 184 HG3 0.00 0.08 0.07 -0.04 2.03 2.14 2oibA1 PRO 184 HD2 0.02 0.07 0.19 -0.04 3.68 3.92 2oibA1 PRO 184 HD3 0.01 0.21 0.24 -0.04 3.65 4.07 2oibA1 ILE 185 H 0.01 0.44 0.11 -0.55 8.25 8.27 2oibA1 ILE 185 HA 0.03 0.41 0.21 -0.75 4.18 4.08 2oibA1 ILE 185 HB 0.03 -0.07 0.07 -0.04 1.89 1.88 2oibA1 ILE 185 HG12 0.03 0.14 -0.06 -0.04 1.49 1.56 2oibA1 ILE 185 HG13 0.02 0.12 -0.44 -0.04 1.21 0.87 2oibA1 ILE 185 HG23 0.04 0.02 -0.11 -0.04 0.93 0.83 2oibA1 ILE 185 HD13 0.03 -0.02 -0.07 -0.04 0.88 0.78 2oibA1 SER 186 H 0.02 0.09 -0.17 -0.55 8.46 7.85 2oibA1 SER 186 HA 0.02 0.13 0.32 -0.75 4.49 4.21 2oibA1 SER 186 HB2 0.02 0.04 0.09 -0.04 3.95 4.06 2oibA1 SER 186 HB3 0.02 0.01 0.07 -0.04 3.93 3.99 2oibA1 VAL 187 H 0.02 0.27 -0.76 -0.55 8.24 7.22 2oibA1 VAL 187 HA 0.02 0.19 0.82 -0.75 4.13 4.41 2oibA1 VAL 187 HB 0.02 -0.07 -0.09 -0.04 2.12 1.94 2oibA1 VAL 187 HG13 0.02 0.03 -0.05 -0.04 0.97 0.93 2oibA1 VAL 187 HG23 0.02 -0.00 0.09 -0.04 0.95 1.01 2oibA1 GLY 188 H 0.03 0.56 -0.16 -0.55 8.43 8.30 2oibA1 GLY 188 HA2 0.02 0.02 0.31 -0.51 4.01 3.85 2oibA1 GLY 188 HA3 0.02 0.08 0.64 -0.51 4.01 4.24 2oibA1 GLY 189 H 0.03 0.33 -0.26 -0.55 8.43 7.98 2oibA1 GLY 189 HA2 0.05 0.06 0.53 -0.51 4.01 4.15 2oibA1 GLY 189 HA3 0.05 0.05 0.18 -0.51 4.01 3.78 2oibA1 ASN 190 H 0.11 0.48 0.25 -0.55 8.53 8.83 2oibA1 ASN 190 HA 0.05 0.16 0.95 -0.75 4.76 5.17 2oibA1 ASN 190 HB2 0.20 0.08 0.15 -0.04 2.88 3.26 2oibA1 ASN 190 HB3 0.13 -0.09 0.22 -0.04 2.79 3.01 2oibA1 ASN 190 HD21 0.03 -0.10 -0.10 -0.04 7.03 6.82 2oibA1 ASN 190 HD22 -0.02 0.35 0.13 -0.04 7.74 8.16 2oibA1 LYS 191 H 0.06 0.42 0.06 -0.55 8.42 8.41 2oibA1 LYS 191 HA -0.22 0.14 0.60 -0.75 4.32 4.09 2oibA1 LYS 191 HB2 -0.14 0.01 -0.02 -0.04 1.87 1.67 2oibA1 LYS 191 HB3 -0.04 -0.05 -0.30 -0.04 1.79 1.35 2oibA1 LYS 191 HG2 -0.11 -0.14 -0.24 -0.04 1.46 0.93 2oibA1 LYS 191 HG3 -0.28 0.08 0.07 -0.04 1.46 1.29 2oibA1 LYS 191 HD2 -0.09 -0.06 -0.10 -0.04 1.69 1.40 2oibA1 LYS 191 HD3 -0.08 0.20 0.01 -0.04 1.68 1.77 2oibA1 LYS 191 HE2 -0.03 -0.03 -0.10 -0.04 2.99 2.79 2oibA1 LYS 191 HE3 -0.04 -0.08 -0.15 -0.04 2.99 2.68 2oibA1 MET 192 H -0.08 0.56 0.45 -0.55 8.47 8.85 2oibA1 MET 192 HA -0.01 0.10 0.95 -0.75 4.52 4.81 2oibA1 MET 192 HB2 0.02 -0.04 0.10 -0.04 2.15 2.18 2oibA1 MET 192 HB3 0.04 0.03 0.02 -0.04 2.03 2.08 2oibA1 MET 192 HG2 0.01 0.11 -0.09 -0.04 2.63 2.62 2oibA1 MET 192 HG3 0.01 -0.05 -0.19 -0.04 2.56 2.29 2oibA1 MET 192 HE3 0.13 0.01 -0.15 -0.04 2.10 2.05 2oibA1 GLY 193 H -0.10 0.35 0.26 -0.55 8.43 8.39 2oibA1 GLY 193 HA2 -0.05 0.06 0.36 -0.51 4.01 3.87 2oibA1 GLY 193 HA3 -0.05 0.08 0.41 -0.51 4.01 3.94 2oibA1 GLU 194 H -0.05 0.32 0.10 -0.55 8.60 8.43 2oibA1 GLU 194 HA -0.05 0.16 0.70 -0.75 4.29 4.34 2oibA1 GLU 194 HB2 -0.03 0.12 0.07 -0.04 2.09 2.21 2oibA1 GLU 194 HB3 -0.08 0.06 -0.07 -0.04 1.99 1.86 2oibA1 GLU 194 HG2 -0.04 -0.10 -0.09 -0.04 2.34 2.08 2oibA1 GLU 194 HG3 -0.02 0.03 0.02 -0.04 2.34 2.32 2oibA1 GLY 198 HA2 0.03 -0.02 0.20 -0.51 4.01 3.71 2oibA1 GLY 198 HA3 0.06 -0.02 0.18 -0.51 4.01 3.72 2oibA1 VAL 199 H 0.08 0.03 0.20 -0.55 8.24 7.99 2oibA1 VAL 199 HA -0.07 0.14 1.02 -0.75 4.13 4.47 2oibA1 VAL 199 HB 0.04 -0.06 0.11 -0.04 2.12 2.17 2oibA1 VAL 199 HG13 -0.46 0.04 -0.00 -0.04 0.97 0.50 2oibA1 VAL 199 HG23 -0.00 0.00 -0.04 -0.04 0.95 0.87 2oibA1 VAL 200 H -0.17 0.68 0.34 -0.55 8.24 8.54 2oibA1 VAL 200 HA 0.11 0.25 1.00 -0.75 4.13 4.74 2oibA1 VAL 200 HB -0.05 -0.06 -0.05 -0.04 2.12 1.92 2oibA1 VAL 200 HG13 0.05 -0.00 -0.30 -0.04 0.97 0.68 2oibA1 VAL 200 HG23 -0.00 -0.00 -0.27 -0.04 0.95 0.63 2oibA1 TYR 201 H 0.31 0.90 0.37 -0.55 8.29 9.33 2oibA1 TYR 201 HA 0.05 0.19 0.96 -0.75 4.56 5.00 2oibA1 TYR 201 HB2 0.11 -0.04 0.00 -0.04 3.06 3.10 2oibA1 TYR 201 HB3 0.04 0.12 -0.05 -0.04 2.98 3.05 2oibA1 TYR 201 HD2 0.16 0.16 -0.19 -0.04 7.15 7.24 2oibA1 TYR 201 HE2 0.09 -0.02 -0.33 -0.04 6.85 6.55 2oibA1 LYS 202 H 0.07 0.77 0.36 -0.55 8.42 9.07 2oibA1 LYS 202 HA -0.08 0.17 0.94 -0.75 4.32 4.60 2oibA1 LYS 202 HB2 -0.04 -0.03 0.14 -0.04 1.87 1.90 2oibA1 LYS 202 HB3 -0.08 0.03 0.18 -0.04 1.79 1.88 2oibA1 LYS 202 HG2 -0.56 -0.00 -0.11 -0.04 1.46 0.75 2oibA1 LYS 202 HG3 -0.52 0.00 0.09 -0.04 1.46 0.99 2oibA1 LYS 202 HD2 -0.12 -0.02 -0.01 -0.04 1.69 1.49 2oibA1 LYS 202 HD3 -0.11 0.03 -0.01 -0.04 1.68 1.55 2oibA1 LYS 202 HE2 -0.55 -0.01 -0.06 -0.04 2.99 2.33 2oibA1 LYS 202 HE3 -0.69 -0.04 -0.04 -0.04 2.99 2.18 2oibA1 GLY 203 H -0.28 0.51 0.38 -0.55 8.43 8.50 2oibA1 GLY 203 HA2 -0.19 0.40 0.80 -0.51 4.01 4.51 2oibA1 GLY 203 HA3 -0.18 -0.06 0.16 -0.51 4.01 3.41 2oibA1 TYR 204 H 0.01 0.38 0.20 -0.55 8.29 8.33 2oibA1 TYR 204 HA -0.10 0.26 1.04 -0.75 4.56 5.01 2oibA1 TYR 204 HB2 -0.08 -0.01 0.19 -0.04 3.06 3.12 2oibA1 TYR 204 HB3 -0.07 -0.04 -0.06 -0.04 2.98 2.77 2oibA1 TYR 204 HD2 -0.09 0.03 -0.08 -0.04 7.15 6.97 2oibA1 TYR 204 HE2 -0.09 0.03 -0.07 -0.04 6.85 6.68 2oibA1 VAL 205 H -0.01 0.77 0.17 -0.55 8.24 8.62 2oibA1 VAL 205 HA 0.01 0.11 0.92 -0.75 4.13 4.42 2oibA1 VAL 205 HB -0.00 0.05 -0.02 -0.04 2.12 2.11 2oibA1 VAL 205 HG13 0.13 -0.01 -0.17 -0.04 0.97 0.88 2oibA1 VAL 205 HG23 -0.15 -0.01 -0.27 -0.04 0.95 0.48 2oibA1 ASN 206 H 0.02 0.16 0.09 -0.55 8.53 8.26 2oibA1 ASN 206 HA 0.01 0.02 0.34 -0.75 4.76 4.39 2oibA1 ASN 206 HB2 0.01 -0.03 -0.07 -0.04 2.88 2.75 2oibA1 ASN 206 HB3 0.01 0.13 -0.21 -0.04 2.79 2.68 2oibA1 ASN 206 HD21 -0.03 0.00 0.01 -0.04 7.03 6.97 2oibA1 ASN 206 HD22 -0.03 0.02 -0.00 -0.04 7.74 7.68 2oibA1 ASN 207 H 0.02 0.07 -0.13 -0.55 8.53 7.94 2oibA1 ASN 207 HA 0.02 -0.01 0.25 -0.75 4.76 4.26 2oibA1 ASN 207 HB2 0.01 -0.08 -0.41 -0.04 2.88 2.36 2oibA1 ASN 207 HB3 0.01 0.10 0.14 -0.04 2.79 3.00 2oibA1 ASN 207 HD21 0.01 -0.02 0.04 -0.04 7.03 7.01 2oibA1 ASN 207 HD22 0.01 0.03 0.07 -0.04 7.74 7.81 2oibA1 THR 208 H 0.03 0.48 -0.69 -0.55 8.28 7.55 2oibA1 THR 208 HA 0.03 0.13 0.94 -0.75 4.39 4.73 2oibA1 THR 208 HB 0.02 -0.01 -0.02 -0.04 4.32 4.27 2oibA1 THR 208 HG23 0.04 0.05 0.05 -0.04 1.22 1.32 2oibA1 THR 209 H -0.01 0.14 0.18 -0.55 8.28 8.04 2oibA1 THR 209 HA -0.30 0.24 1.06 -0.75 4.39 4.64 2oibA1 THR 209 HB -0.32 -0.05 0.10 -0.04 4.32 4.01 2oibA1 THR 209 HG23 -1.11 0.02 0.01 -0.04 1.22 0.10 2oibA1 VAL 210 H -0.26 0.79 0.40 -0.55 8.24 8.61 2oibA1 VAL 210 HA 0.06 0.14 0.93 -0.75 4.13 4.51 2oibA1 VAL 210 HB -0.00 0.05 -0.00 -0.04 2.12 2.13 2oibA1 VAL 210 HG13 0.01 -0.01 -0.30 -0.04 0.97 0.63 2oibA1 VAL 210 HG23 -0.13 -0.01 -0.24 -0.04 0.95 0.52 2oibA1 ALA 211 H 0.15 0.64 0.16 -0.55 8.40 8.80 2oibA1 ALA 211 HA 0.11 0.26 0.93 -0.75 4.34 4.89 2oibA1 ALA 211 HB3 0.18 -0.02 -0.03 -0.04 1.41 1.49 2oibA1 VAL 212 H 0.14 0.91 0.26 -0.55 8.24 9.01 2oibA1 VAL 212 HA 0.14 0.27 1.06 -0.75 4.13 4.85 2oibA1 VAL 212 HB 0.18 -0.00 0.02 -0.04 2.12 2.28 2oibA1 VAL 212 HG13 0.17 -0.02 -0.28 -0.04 0.97 0.80 2oibA1 VAL 212 HG23 -0.09 0.01 -0.30 -0.04 0.95 0.52 2oibA1 LYS 213 H 0.28 0.83 0.32 -0.55 8.42 9.30 2oibA1 LYS 213 HA 0.24 0.23 0.99 -0.75 4.32 5.03 2oibA1 LYS 213 HB2 0.25 -0.06 -0.07 -0.04 1.87 1.95 2oibA1 LYS 213 HB3 0.37 -0.02 0.15 -0.04 1.79 2.25 2oibA1 LYS 213 HG2 0.16 0.06 -0.28 -0.04 1.46 1.37 2oibA1 LYS 213 HG3 0.12 0.01 -0.33 -0.04 1.46 1.22 2oibA1 LYS 213 HD2 0.06 0.01 -0.20 -0.04 1.69 1.51 2oibA1 LYS 213 HD3 0.18 -0.07 -0.11 -0.04 1.68 1.64 2oibA1 LYS 213 HE2 0.18 -0.01 -0.10 -0.04 2.99 3.02 2oibA1 LYS 213 HE3 0.10 0.13 -0.11 -0.04 2.99 3.06 2oibA1 LYS 214 H 0.28 0.71 0.25 -0.55 8.42 9.11 2oibA1 LYS 214 HA 0.07 0.27 0.70 -0.75 4.32 4.61 2oibA1 LYS 214 HB2 -0.24 -0.03 -0.10 -0.04 1.87 1.46 2oibA1 LYS 214 HB3 0.16 0.02 0.10 -0.04 1.79 2.03 2oibA1 LYS 214 HG2 -0.13 -0.02 0.02 -0.04 1.46 1.29 2oibA1 LYS 214 HG3 -0.24 0.03 -0.11 -0.04 1.46 1.10 2oibA1 LYS 214 HD2 -1.30 -0.04 -0.10 -0.04 1.69 0.22 2oibA1 LYS 214 HD3 -1.08 0.02 -0.05 -0.04 1.68 0.52 2oibA1 LYS 214 HE2 -0.12 -0.01 0.00 -0.04 2.99 2.83 2oibA1 LYS 214 HE3 -0.18 -0.02 -0.03 -0.04 2.99 2.72 2oibA1 THR 222 HA -0.01 -0.05 0.26 -0.75 4.39 3.84 2oibA1 THR 222 HB -0.00 -0.18 0.01 -0.04 4.32 4.11 2oibA1 THR 222 HG23 -0.00 -0.02 0.04 -0.04 1.22 1.20 2oibA1 THR 223 H -0.02 0.13 0.14 -0.55 8.28 7.99 2oibA1 THR 223 HA -0.03 0.18 0.47 -0.75 4.39 4.26 2oibA1 THR 223 HB -0.03 -0.03 0.10 -0.04 4.32 4.32 2oibA1 THR 223 HG23 -0.05 0.02 -0.02 -0.04 1.22 1.13 2oibA1 GLU 224 H -0.01 0.10 0.06 -0.55 8.60 8.20 2oibA1 GLU 224 HA -0.02 0.13 0.50 -0.75 4.29 4.15 2oibA1 GLU 224 HB2 -0.01 -0.01 0.09 -0.04 2.09 2.13 2oibA1 GLU 224 HB3 -0.00 0.07 0.02 -0.04 1.99 2.03 2oibA1 GLU 224 HG2 -0.01 0.06 0.03 -0.04 2.34 2.38 2oibA1 GLU 224 HG3 -0.01 0.04 0.03 -0.04 2.34 2.36 2oibA1 GLU 225 H -0.00 0.06 -0.30 -0.55 8.60 7.80 2oibA1 GLU 225 HA 0.01 0.11 0.49 -0.75 4.29 4.15 2oibA1 GLU 225 HB2 0.00 0.06 0.02 -0.04 2.09 2.13 2oibA1 GLU 225 HB3 0.01 0.09 0.02 -0.04 1.99 2.07 2oibA1 GLU 225 HG2 0.00 0.05 -0.02 -0.04 2.34 2.33 2oibA1 GLU 225 HG3 0.00 -0.14 -0.03 -0.04 2.34 2.13 2oibA1 LEU 226 H -0.00 0.35 -0.20 -0.55 8.37 7.97 2oibA1 LEU 226 HA 0.03 0.11 0.62 -0.75 4.35 4.35 2oibA1 LEU 226 HB2 -0.00 0.26 0.41 -0.04 1.64 2.26 2oibA1 LEU 226 HB3 -0.02 0.02 0.21 -0.04 1.64 1.81 2oibA1 LEU 226 HG 0.02 -0.07 0.08 -0.04 1.64 1.63 2oibA1 LEU 226 HD13 0.02 0.02 -0.53 -0.04 0.93 0.39 2oibA1 LEU 226 HD23 -0.03 -0.00 -0.50 -0.04 0.89 0.31 2oibA1 LYS 227 H -0.00 0.29 -0.29 -0.55 8.42 7.85 2oibA1 LYS 227 HA 0.00 0.03 0.47 -0.75 4.32 4.07 2oibA1 LYS 227 HB2 -0.06 0.04 0.15 -0.04 1.87 1.96 2oibA1 LYS 227 HB3 -0.01 0.20 0.19 -0.04 1.79 2.13 2oibA1 LYS 227 HG2 -0.02 -0.02 0.01 -0.04 1.46 1.39 2oibA1 LYS 227 HG3 0.03 0.01 -0.18 -0.04 1.46 1.28 2oibA1 LYS 227 HD2 -0.02 -0.05 0.11 -0.04 1.69 1.70 2oibA1 LYS 227 HD3 -0.14 -0.02 0.03 -0.04 1.68 1.51 2oibA1 LYS 227 HE2 -0.02 0.00 -0.00 -0.04 2.99 2.93 2oibA1 LYS 227 HE3 0.04 0.02 -0.03 -0.04 2.99 2.98 2oibA1 GLN 228 H 0.03 0.29 -0.21 -0.55 8.47 8.03 2oibA1 GLN 228 HA 0.05 0.06 0.59 -0.75 4.36 4.31 2oibA1 GLN 228 HB2 0.02 0.01 0.08 -0.04 2.15 2.22 2oibA1 GLN 228 HB3 0.02 0.00 0.09 -0.04 2.02 2.09 2oibA1 GLN 228 HG2 0.02 0.05 0.18 -0.04 2.40 2.62 2oibA1 GLN 228 HG3 0.02 0.06 -0.07 -0.04 2.39 2.36 2oibA1 GLN 228 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.88 2oibA1 GLN 228 HE22 0.01 0.04 0.04 -0.04 7.69 7.74 2oibA1 GLN 229 H 0.06 0.32 -0.27 -0.55 8.47 8.03 2oibA1 GLN 229 HA 0.03 0.11 0.63 -0.75 4.36 4.38 2oibA1 GLN 229 HB2 0.04 0.06 0.15 -0.04 2.15 2.36 2oibA1 GLN 229 HB3 0.06 0.07 0.15 -0.04 2.02 2.27 2oibA1 GLN 229 HG2 0.05 -0.08 -0.08 -0.04 2.40 2.25 2oibA1 GLN 229 HG3 0.03 0.09 0.10 -0.04 2.39 2.57 2oibA1 GLN 229 HE21 0.02 -0.08 -0.04 -0.04 6.97 6.83 2oibA1 GLN 229 HE22 0.02 0.25 0.04 -0.04 7.69 7.96 2oibA1 PHE 230 H 0.19 0.57 -0.09 -0.55 8.34 8.46 2oibA1 PHE 230 HA -0.01 0.02 0.47 -0.75 4.62 4.34 2oibA1 PHE 230 HB2 -0.01 0.05 0.12 -0.04 3.15 3.27 2oibA1 PHE 230 HB3 -0.03 0.15 0.23 -0.04 3.06 3.37 2oibA1 PHE 230 HD2 -0.04 0.06 -0.09 -0.04 7.28 7.17 2oibA1 PHE 230 HE2 -0.08 0.08 -0.08 -0.04 7.38 7.26 2oibA1 PHE 230 HZ 0.06 -0.11 -0.12 -0.04 7.32 7.10 2oibA1 ASP 231 H 0.15 0.56 -0.12 -0.55 8.40 8.44 2oibA1 ASP 231 HA -0.17 0.00 0.45 -0.75 4.63 4.15 2oibA1 ASP 231 HB2 0.04 0.06 0.15 -0.04 2.71 2.91 2oibA1 ASP 231 HB3 -0.01 -0.02 0.00 -0.04 2.70 2.64 2oibA1 GLN 232 H -0.00 0.34 -0.45 -0.55 8.47 7.81 2oibA1 GLN 232 HA -0.01 -0.00 0.46 -0.75 4.36 4.06 2oibA1 GLN 232 HB2 0.01 0.06 0.18 -0.04 2.15 2.37 2oibA1 GLN 232 HB3 0.01 0.11 0.24 -0.04 2.02 2.34 2oibA1 GLN 232 HG2 0.02 0.05 -0.20 -0.04 2.40 2.22 2oibA1 GLN 232 HG3 0.03 -0.09 0.05 -0.04 2.39 2.33 2oibA1 GLN 232 HE21 0.03 -0.03 -0.01 -0.04 6.97 6.92 2oibA1 GLN 232 HE22 0.04 -0.09 0.04 -0.04 7.69 7.64 2oibA1 GLU 233 H -0.07 0.55 -0.13 -0.55 8.60 8.41 2oibA1 GLU 233 HA -0.03 0.11 0.39 -0.75 4.29 4.01 2oibA1 GLU 233 HB2 -0.00 0.12 0.05 -0.04 2.09 2.22 2oibA1 GLU 233 HB3 -0.10 0.03 0.03 -0.04 1.99 1.91 2oibA1 GLU 233 HG2 0.02 -0.04 -0.13 -0.04 2.34 2.14 2oibA1 GLU 233 HG3 0.09 0.11 -0.25 -0.04 2.34 2.25 2oibA1 ILE 234 H -0.26 0.43 -0.18 -0.55 8.25 7.69 2oibA1 ILE 234 HA -0.30 -0.01 0.39 -0.75 4.18 3.50 2oibA1 ILE 234 HB -0.29 0.11 0.08 -0.04 1.89 1.75 2oibA1 ILE 234 HG12 -0.56 -0.07 -0.03 -0.04 1.49 0.79 2oibA1 ILE 234 HG13 -0.69 0.22 0.08 -0.04 1.21 0.78 2oibA1 ILE 234 HG23 -0.18 -0.00 -0.12 -0.04 0.93 0.59 2oibA1 ILE 234 HD13 -1.06 -0.03 -0.09 -0.04 0.88 -0.34 2oibA1 LYS 235 H -0.08 0.44 -0.31 -0.55 8.42 7.92 2oibA1 LYS 235 HA 0.02 0.03 0.41 -0.75 4.32 4.03 2oibA1 LYS 235 HB2 -0.02 0.19 0.19 -0.04 1.87 2.19 2oibA1 LYS 235 HB3 0.01 0.15 0.12 -0.04 1.79 2.02 2oibA1 LYS 235 HG2 0.04 -0.02 -0.05 -0.04 1.46 1.40 2oibA1 LYS 235 HG3 0.02 -0.03 0.04 -0.04 1.46 1.44 2oibA1 LYS 235 HD2 0.01 0.02 -0.01 -0.04 1.69 1.66 2oibA1 LYS 235 HD3 0.03 0.01 -0.00 -0.04 1.68 1.67 2oibA1 LYS 235 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.95 2oibA1 LYS 235 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 2oibA1 VAL 236 H -0.05 0.48 -0.14 -0.55 8.24 7.98 2oibA1 VAL 236 HA -0.13 0.04 0.42 -0.75 4.13 3.70 2oibA1 VAL 236 HB -0.10 0.09 0.15 -0.04 2.12 2.21 2oibA1 VAL 236 HG13 -0.37 -0.02 -0.14 -0.04 0.97 0.40 2oibA1 VAL 236 HG23 0.01 0.06 -0.04 -0.04 0.95 0.94 2oibA1 MET 237 H -0.11 0.55 -0.17 -0.55 8.47 8.19 2oibA1 MET 237 HA -0.18 0.11 0.43 -0.75 4.52 4.13 2oibA1 MET 237 HB2 -0.20 0.04 0.07 -0.04 2.15 2.02 2oibA1 MET 237 HB3 -0.10 -0.12 0.08 -0.04 2.03 1.85 2oibA1 MET 237 HG2 -0.16 0.07 0.04 -0.04 2.63 2.54 2oibA1 MET 237 HG3 -0.10 -0.09 -0.11 -0.04 2.56 2.22 2oibA1 MET 237 HE3 -0.50 0.04 0.02 -0.04 2.10 1.62 2oibA1 ALA 238 H 0.10 0.53 -0.21 -0.55 8.40 8.27 2oibA1 ALA 238 HA 0.27 -0.02 0.55 -0.75 4.34 4.38 2oibA1 ALA 238 HB3 0.15 0.01 0.09 -0.04 1.41 1.62 2oibA1 LYS 239 H 0.03 0.34 -0.27 -0.55 8.42 7.98 2oibA1 LYS 239 HA 0.07 0.03 0.47 -0.75 4.32 4.13 2oibA1 LYS 239 HB2 0.07 0.05 0.10 -0.04 1.87 2.05 2oibA1 LYS 239 HB3 0.07 0.07 0.06 -0.04 1.79 1.94 2oibA1 LYS 239 HG2 0.09 -0.04 0.10 -0.04 1.46 1.57 2oibA1 LYS 239 HG3 0.07 -0.07 0.04 -0.04 1.46 1.46 2oibA1 LYS 239 HD2 0.15 -0.05 0.00 -0.04 1.69 1.75 2oibA1 LYS 239 HD3 0.37 0.06 -0.02 -0.04 1.68 2.05 2oibA1 LYS 239 HE2 0.07 -0.05 0.04 -0.04 2.99 3.00 2oibA1 LYS 239 HE3 0.06 -0.08 0.02 -0.04 2.99 2.95 2oibA1 CYS 240 H -0.01 0.35 -0.21 -0.55 8.50 8.09 2oibA1 CYS 240 HA 0.45 0.11 0.80 -0.75 4.58 5.19 2oibA1 CYS 240 HB2 -0.20 0.06 0.12 -0.04 2.97 2.91 2oibA1 CYS 240 HB3 0.12 -0.11 -0.06 -0.04 2.97 2.87 2oibA1 GLN 241 H 0.12 0.29 0.06 -0.55 8.47 8.39 2oibA1 GLN 241 HA -0.07 0.16 0.84 -0.75 4.36 4.53 2oibA1 GLN 241 HB2 0.01 0.04 0.05 -0.04 2.15 2.21 2oibA1 GLN 241 HB3 -0.05 -0.09 -0.06 -0.04 2.02 1.78 2oibA1 GLN 241 HG2 0.02 -0.02 0.01 -0.04 2.40 2.36 2oibA1 GLN 241 HG3 0.04 0.18 -0.17 -0.04 2.39 2.40 2oibA1 GLN 241 HE21 -0.01 -0.04 -0.01 -0.04 6.97 6.86 2oibA1 GLN 241 HE22 0.01 -0.03 -0.01 -0.04 7.69 7.60 2oibA1 HIS 242 H -0.13 0.38 0.10 -0.55 8.41 8.21 2oibA1 HIS 242 HA -0.35 0.08 0.64 -0.75 4.63 4.24 2oibA1 HIS 242 HB2 -1.53 0.17 -0.38 -0.04 3.26 1.49 2oibA1 HIS 242 HB3 -0.43 -0.01 -0.16 -0.04 3.20 2.55 2oibA1 HIS 242 HD2 -0.28 0.09 0.05 -0.04 6.97 6.79 2oibA1 HIS 242 HE1 -0.05 0.02 -0.15 -0.04 7.75 7.53 2oibA1 GLU 243 H -0.67 0.16 0.12 -0.55 8.60 7.67 2oibA1 GLU 243 HA -0.14 0.10 0.40 -0.75 4.29 3.90 2oibA1 GLU 243 HB2 -0.13 0.01 0.04 -0.04 2.09 1.98 2oibA1 GLU 243 HB3 -0.20 0.01 0.12 -0.04 1.99 1.88 2oibA1 GLU 243 HG2 -0.79 -0.06 0.11 -0.04 2.34 1.56 2oibA1 GLU 243 HG3 -0.23 0.04 -0.08 -0.04 2.34 2.04 2oibA1 ASN 244 H 0.27 0.00 -0.38 -0.55 8.53 7.88 2oibA1 ASN 244 HA 0.04 0.42 0.88 -0.75 4.76 5.34 2oibA1 ASN 244 HB2 0.23 -0.08 0.01 -0.04 2.88 3.00 2oibA1 ASN 244 HB3 0.05 -0.01 0.16 -0.04 2.79 2.95 2oibA1 ASN 244 HD21 0.01 -0.12 -0.00 -0.04 7.03 6.87 2oibA1 ASN 244 HD22 0.01 0.57 0.07 -0.04 7.74 8.35 2oibA1 LEU 245 H 0.05 0.60 -0.31 -0.55 8.37 8.16 2oibA1 LEU 245 HA 0.17 0.11 0.86 -0.75 4.35 4.74 2oibA1 LEU 245 HB2 0.01 -0.09 0.01 -0.04 1.64 1.53 2oibA1 LEU 245 HB3 0.03 0.21 -0.09 -0.04 1.64 1.76 2oibA1 LEU 245 HG 0.36 0.04 -0.04 -0.04 1.64 1.95 2oibA1 LEU 245 HD13 0.13 -0.02 -0.15 -0.04 0.93 0.84 2oibA1 LEU 245 HD23 -0.01 0.04 -0.23 -0.04 0.89 0.65 2oibA1 VAL 246 H 0.21 0.65 0.04 -0.55 8.24 8.59 2oibA1 VAL 246 HA 0.07 -0.01 0.49 -0.75 4.13 3.93 2oibA1 VAL 246 HB 0.20 -0.04 0.09 -0.04 2.12 2.34 2oibA1 VAL 246 HG13 0.09 -0.00 -0.14 -0.04 0.97 0.88 2oibA1 VAL 246 HG23 -0.01 0.00 -0.20 -0.04 0.95 0.70 2oibA1 GLU 247 H 0.09 0.06 0.19 -0.55 8.60 8.39 2oibA1 GLU 247 HA 0.07 0.23 0.80 -0.75 4.29 4.64 2oibA1 GLU 247 HB2 0.04 0.07 0.08 -0.04 2.09 2.23 2oibA1 GLU 247 HB3 0.07 -0.13 0.13 -0.04 1.99 2.02 2oibA1 GLU 247 HG2 0.13 0.16 -0.23 -0.04 2.34 2.35 2oibA1 GLU 247 HG3 0.08 0.07 0.04 -0.04 2.34 2.49 2oibA1 LEU 248 H 0.08 0.29 0.15 -0.55 8.37 8.34 2oibA1 LEU 248 HA -0.11 0.03 0.79 -0.75 4.35 4.30 2oibA1 LEU 248 HB2 -0.18 -0.01 0.05 -0.04 1.64 1.46 2oibA1 LEU 248 HB3 -0.35 0.08 0.08 -0.04 1.64 1.41 2oibA1 LEU 248 HG -0.57 -0.03 -0.19 -0.04 1.64 0.80 2oibA1 LEU 248 HD13 -0.65 0.03 0.01 -0.04 0.93 0.28 2oibA1 LEU 248 HD23 -1.11 0.00 -0.10 -0.04 0.89 -0.36 2oibA1 LEU 249 H -0.07 0.65 0.50 -0.55 8.37 8.90 2oibA1 LEU 249 HA 0.17 0.19 0.77 -0.75 4.35 4.73 2oibA1 LEU 249 HB2 0.09 0.01 -0.17 -0.04 1.64 1.53 2oibA1 LEU 249 HB3 0.15 -0.04 -0.07 -0.04 1.64 1.64 2oibA1 LEU 249 HG 0.10 -0.05 -0.19 -0.04 1.64 1.46 2oibA1 LEU 249 HD13 0.09 0.00 -0.25 -0.04 0.93 0.73 2oibA1 LEU 249 HD23 0.09 0.02 -0.05 -0.04 0.89 0.91 2oibA1 GLY 250 H -0.03 0.46 0.32 -0.55 8.43 8.64 2oibA1 GLY 250 HA2 0.16 0.03 0.41 -0.51 4.01 4.09 2oibA1 GLY 250 HA3 0.23 0.11 0.46 -0.51 4.01 4.31 2oibA1 PHE 251 H -0.20 0.62 0.37 -0.55 8.34 8.58 2oibA1 PHE 251 HA 0.11 0.14 0.80 -0.75 4.62 4.91 2oibA1 PHE 251 HB2 0.28 0.08 0.14 -0.04 3.15 3.60 2oibA1 PHE 251 HB3 -0.11 0.05 -0.18 -0.04 3.06 2.77 2oibA1 PHE 251 HD2 0.12 -0.05 -0.33 -0.04 7.28 6.98 2oibA1 PHE 251 HE2 0.13 -0.01 -0.16 -0.04 7.38 7.30 2oibA1 PHE 251 HZ 0.06 0.02 -0.10 -0.04 7.32 7.26 2oibA1 SER 252 H 0.48 0.69 0.33 -0.55 8.46 9.42 2oibA1 SER 252 HA 0.22 0.23 0.75 -0.75 4.49 4.94 2oibA1 SER 252 HB2 0.21 0.01 -0.29 -0.04 3.95 3.84 2oibA1 SER 252 HB3 0.25 -0.00 0.04 -0.04 3.93 4.17 2oibA1 SER 253 H 0.20 0.23 0.04 -0.55 8.46 8.39 2oibA1 SER 253 HA -0.09 0.09 0.57 -0.75 4.49 4.31 2oibA1 SER 253 HB2 -0.17 0.02 0.13 -0.04 3.95 3.88 2oibA1 SER 253 HB3 -0.25 0.11 -0.10 -0.04 3.93 3.65 2oibA1 ASP 254 H 0.04 -0.09 0.10 -0.55 8.40 7.90 2oibA1 ASP 254 HA 0.00 0.28 0.81 -0.75 4.63 4.96 2oibA1 ASP 254 HB2 0.06 0.07 0.13 -0.04 2.71 2.93 2oibA1 ASP 254 HB3 0.07 0.12 -0.09 -0.04 2.70 2.75 2oibA1 GLY 255 H -0.03 -0.02 0.11 -0.55 8.43 7.94 2oibA1 GLY 255 HA2 -0.08 0.23 0.67 -0.51 4.01 4.33 2oibA1 GLY 255 HA3 -0.38 0.01 0.39 -0.51 4.01 3.52 2oibA1 ASP 256 H -0.15 0.14 -0.62 -0.55 8.40 7.23 2oibA1 ASP 256 HA -0.15 0.03 0.16 -0.75 4.63 3.92 2oibA1 ASP 256 HB2 -0.12 -0.03 -0.24 -0.04 2.71 2.28 2oibA1 ASP 256 HB3 -0.16 0.11 0.06 -0.04 2.70 2.66 2oibA1 ASP 257 H -0.35 -0.12 -0.74 -0.55 8.40 6.65 2oibA1 ASP 257 HA -0.21 0.12 0.68 -0.75 4.63 4.46 2oibA1 ASP 257 HB2 -0.67 0.19 -0.25 -0.04 2.71 1.94 2oibA1 ASP 257 HB3 -0.56 -0.07 -0.03 -0.04 2.70 2.00 2oibA1 LEU 258 H -0.15 0.17 0.08 -0.55 8.37 7.93 2oibA1 LEU 258 HA -0.15 0.10 0.47 -0.75 4.35 4.02 2oibA1 LEU 258 HB2 -0.16 0.01 0.15 -0.04 1.64 1.60 2oibA1 LEU 258 HB3 -0.23 0.09 -0.02 -0.04 1.64 1.44 2oibA1 LEU 258 HG -1.62 0.05 0.04 -0.04 1.64 0.07 2oibA1 LEU 258 HD13 -0.34 -0.03 -0.07 -0.04 0.93 0.45 2oibA1 LEU 258 HD23 -0.29 0.01 -0.05 -0.04 0.89 0.52 2oibA1 CYS 259 H 0.19 0.44 0.43 -0.55 8.50 9.01 2oibA1 CYS 259 HA 0.18 0.51 1.12 -0.75 4.58 5.64 2oibA1 CYS 259 HB2 0.21 -0.17 -0.01 -0.04 2.97 2.95 2oibA1 CYS 259 HB3 0.18 0.02 -0.11 -0.04 2.97 3.02 2oibA1 LEU 260 H 0.18 0.73 0.37 -0.55 8.37 9.10 2oibA1 LEU 260 HA 0.03 0.17 0.97 -0.75 4.35 4.77 2oibA1 LEU 260 HB2 0.15 -0.03 0.12 -0.04 1.64 1.84 2oibA1 LEU 260 HB3 -0.41 0.02 0.03 -0.04 1.64 1.23 2oibA1 LEU 260 HG 0.16 -0.02 -0.30 -0.04 1.64 1.44 2oibA1 LEU 260 HD13 0.05 0.00 -0.06 -0.04 0.93 0.88 2oibA1 LEU 260 HD23 -0.36 0.02 0.04 -0.04 0.89 0.55 2oibA1 VAL 261 H -0.20 0.77 0.29 -0.55 8.24 8.55 2oibA1 VAL 261 HA -0.03 0.35 1.06 -0.75 4.13 4.76 2oibA1 VAL 261 HB 0.04 -0.11 -0.05 -0.04 2.12 1.96 2oibA1 VAL 261 HG13 -0.11 0.01 -0.21 -0.04 0.97 0.62 2oibA1 VAL 261 HG23 -0.29 -0.01 -0.36 -0.04 0.95 0.25 2oibA1 TYR 262 H 0.18 0.76 0.40 -0.55 8.29 9.07 2oibA1 TYR 262 HA 0.05 0.08 1.14 -0.75 4.56 5.07 2oibA1 TYR 262 HB2 0.05 -0.03 -0.04 -0.04 3.06 3.00 2oibA1 TYR 262 HB3 0.05 0.11 0.05 -0.04 2.98 3.15 2oibA1 TYR 262 HD2 0.05 0.12 -0.23 -0.04 7.15 7.05 2oibA1 TYR 262 HE2 0.05 0.02 -0.13 -0.04 6.85 6.75 2oibA1 VAL 263 H 0.17 0.56 0.27 -0.55 8.24 8.69 2oibA1 VAL 263 HA 0.11 0.05 0.62 -0.75 4.13 4.15 2oibA1 VAL 263 HB 0.08 -0.09 0.16 -0.04 2.12 2.23 2oibA1 VAL 263 HG13 0.04 0.02 -0.08 -0.04 0.97 0.91 2oibA1 VAL 263 HG23 0.08 0.04 0.06 -0.04 0.95 1.09 2oibA1 TYR 264 H 0.18 0.25 0.24 -0.55 8.29 8.40 2oibA1 TYR 264 HA -0.00 0.05 0.53 -0.75 4.56 4.38 2oibA1 TYR 264 HB2 -0.04 -0.09 -0.36 -0.04 3.06 2.53 2oibA1 TYR 264 HB3 -0.03 0.12 -0.00 -0.04 2.98 3.03 2oibA1 TYR 264 HD2 -0.04 -0.02 -0.19 -0.04 7.15 6.86 2oibA1 TYR 264 HE2 -0.05 -0.00 -0.09 -0.04 6.85 6.67 2oibA1 MET 265 H -0.48 0.18 0.03 -0.55 8.47 7.66 2oibA1 MET 265 HA -0.26 0.12 0.71 -0.75 4.52 4.34 2oibA1 MET 265 HB2 -0.25 -0.04 0.08 -0.04 2.15 1.90 2oibA1 MET 265 HB3 -0.21 0.10 -0.34 -0.04 2.03 1.53 2oibA1 MET 265 HG2 -0.10 0.09 -0.20 -0.04 2.63 2.38 2oibA1 MET 265 HG3 -0.10 -0.01 -0.22 -0.04 2.56 2.19 2oibA1 MET 265 HE3 0.00 0.03 -0.15 -0.04 2.10 1.94 2oibA1 PRO 266 HA -0.40 0.05 0.23 -0.51 4.44 3.81 2oibA1 PRO 266 HB2 -0.12 0.08 -0.10 -0.04 2.28 2.10 2oibA1 PRO 266 HB3 0.04 0.03 0.05 -0.04 2.02 2.11 2oibA1 PRO 266 HG2 -0.04 -0.04 0.07 -0.04 2.03 1.98 2oibA1 PRO 266 HG3 0.06 0.06 0.04 -0.04 2.03 2.15 2oibA1 PRO 266 HD2 -0.19 -0.09 0.18 -0.04 3.68 3.53 2oibA1 PRO 266 HD3 -0.18 0.41 0.33 -0.04 3.65 4.16 2oibA1 ASN 267 H -0.31 0.41 -0.24 -0.55 8.53 7.84 2oibA1 ASN 267 HA -0.19 0.18 0.77 -0.75 4.76 4.76 2oibA1 ASN 267 HB2 -0.66 0.16 -0.10 -0.04 2.88 2.25 2oibA1 ASN 267 HB3 -0.67 -0.05 0.08 -0.04 2.79 2.10 2oibA1 ASN 267 HD21 -0.29 0.01 -0.03 -0.04 7.03 6.68 2oibA1 ASN 267 HD22 -0.62 0.37 -0.07 -0.04 7.74 7.38 2oibA1 GLY 268 H -0.24 0.30 -0.28 -0.55 8.43 7.67 2oibA1 GLY 268 HA2 -0.13 0.03 0.30 -0.51 4.01 3.69 2oibA1 GLY 268 HA3 -0.08 0.02 0.31 -0.51 4.01 3.75 2oibA1 SER 269 H -0.05 0.05 0.20 -0.55 8.46 8.11 2oibA1 SER 269 HA -0.07 0.25 0.71 -0.75 4.49 4.63 2oibA1 SER 269 HB2 -0.05 0.09 0.25 -0.04 3.95 4.20 2oibA1 SER 269 HB3 -0.06 0.11 0.15 -0.04 3.93 4.09 2oibA1 LEU 270 H -0.03 0.83 0.38 -0.55 8.37 9.00 2oibA1 LEU 270 HA 0.02 0.10 0.49 -0.75 4.35 4.21 2oibA1 LEU 270 HB2 0.00 0.08 0.12 -0.04 1.64 1.81 2oibA1 LEU 270 HB3 -0.01 0.02 0.25 -0.04 1.64 1.86 2oibA1 LEU 270 HG 0.02 -0.05 -0.18 -0.04 1.64 1.39 2oibA1 LEU 270 HD13 0.02 0.01 -0.00 -0.04 0.93 0.91 2oibA1 LEU 270 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.79 2oibA1 LEU 271 H -0.01 0.29 -0.30 -0.55 8.37 7.81 2oibA1 LEU 271 HA 0.03 0.08 0.27 -0.75 4.35 3.98 2oibA1 LEU 271 HB2 0.01 -0.17 -0.22 -0.04 1.64 1.22 2oibA1 LEU 271 HB3 -0.00 -0.00 -0.01 -0.04 1.64 1.59 2oibA1 LEU 271 HG 0.03 0.09 -0.21 -0.04 1.64 1.50 2oibA1 LEU 271 HD13 0.07 -0.01 0.01 -0.04 0.93 0.96 2oibA1 LEU 271 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 2oibA1 ASP 272 H 0.00 0.10 -0.22 -0.55 8.40 7.73 2oibA1 ASP 272 HA 0.02 0.04 0.44 -0.75 4.63 4.38 2oibA1 ASP 272 HB2 0.00 0.14 0.08 -0.04 2.71 2.88 2oibA1 ASP 272 HB3 0.01 0.02 0.05 -0.04 2.70 2.75 2oibA1 ARG 273 H 0.03 0.37 -0.26 -0.55 8.46 8.05 2oibA1 ARG 273 HA 0.06 0.10 0.60 -0.75 4.34 4.36 2oibA1 ARG 273 HB2 0.08 -0.01 0.10 -0.04 1.90 2.03 2oibA1 ARG 273 HB3 0.13 -0.01 0.02 -0.04 1.80 1.89 2oibA1 ARG 273 HG2 0.05 0.08 -0.03 -0.04 1.67 1.73 2oibA1 ARG 273 HG3 0.16 -0.02 -0.06 -0.04 1.67 1.70 2oibA1 ARG 273 HD2 0.13 0.06 -0.01 -0.04 3.22 3.36 2oibA1 ARG 273 HD3 0.22 -0.01 -0.02 -0.04 3.22 3.38 2oibA1 LEU 274 H 0.04 0.61 -0.07 -0.55 8.37 8.40 2oibA1 LEU 274 HA 0.04 0.04 0.55 -0.75 4.35 4.23 2oibA1 LEU 274 HB2 0.03 0.03 0.08 -0.04 1.64 1.75 2oibA1 LEU 274 HB3 0.04 0.05 -0.03 -0.04 1.64 1.65 2oibA1 LEU 274 HG 0.03 0.01 0.01 -0.04 1.64 1.65 2oibA1 LEU 274 HD13 0.03 -0.04 -0.26 -0.04 0.93 0.62 2oibA1 LEU 274 HD23 0.04 0.00 0.03 -0.04 0.89 0.92 2oibA1 SER 275 H 0.03 0.24 -0.25 -0.55 8.46 7.93 2oibA1 SER 275 HA 0.03 0.22 0.69 -0.75 4.49 4.67 2oibA1 SER 275 HB2 0.03 -0.04 0.11 -0.04 3.95 4.00 2oibA1 SER 275 HB3 0.03 -0.01 0.06 -0.04 3.93 3.97 2oibA1 CYS 276 H 0.04 0.17 -0.61 -0.55 8.50 7.54 2oibA1 CYS 276 HA 0.04 0.08 0.22 -0.75 4.58 4.17 2oibA1 CYS 276 HB2 0.03 0.09 0.08 -0.04 2.97 3.12 2oibA1 CYS 276 HB3 0.03 0.09 0.15 -0.04 2.97 3.20 2oibA1 LEU 277 H 0.03 0.52 -0.01 -0.55 8.37 8.37 2oibA1 LEU 277 HA 0.02 -0.00 0.31 -0.75 4.35 3.93 2oibA1 LEU 277 HB2 0.02 -0.01 0.12 -0.04 1.64 1.73 2oibA1 LEU 277 HB3 0.02 -0.00 0.06 -0.04 1.64 1.68 2oibA1 LEU 277 HG 0.02 0.03 -0.11 -0.04 1.64 1.54 2oibA1 LEU 277 HD13 0.02 -0.02 0.05 -0.04 0.93 0.93 2oibA1 LEU 277 HD23 0.01 -0.02 -0.00 -0.04 0.89 0.84 2oibA1 ASP 278 H 0.02 0.10 0.18 -0.55 8.40 8.15 2oibA1 ASP 278 HA 0.02 -0.01 0.36 -0.75 4.63 4.24 2oibA1 ASP 278 HB2 0.03 0.22 -0.05 -0.04 2.71 2.86 2oibA1 ASP 278 HB3 0.03 0.00 0.19 -0.04 2.70 2.88 2oibA1 GLY 279 H 0.02 0.38 -0.25 -0.55 8.43 8.04 2oibA1 GLY 279 HA2 0.02 0.03 0.27 -0.51 4.01 3.82 2oibA1 GLY 279 HA3 0.02 -0.03 0.25 -0.51 4.01 3.74 2oibA1 THR 280 H 0.04 0.23 -0.39 -0.55 8.28 7.61 2oibA1 THR 280 HA 0.05 0.06 0.52 -0.75 4.39 4.26 2oibA1 THR 280 HB 0.08 0.03 0.03 -0.04 4.32 4.42 2oibA1 THR 280 HG23 0.05 0.01 -0.08 -0.04 1.22 1.17 2oibA1 PRO 281 HA 0.02 0.10 0.50 -0.51 4.44 4.55 2oibA1 PRO 281 HB2 -0.01 0.09 -0.01 -0.04 2.28 2.31 2oibA1 PRO 281 HB3 0.01 -0.03 0.11 -0.04 2.02 2.07 2oibA1 PRO 281 HG2 0.01 0.00 0.07 -0.04 2.03 2.08 2oibA1 PRO 281 HG3 0.02 -0.02 0.08 -0.04 2.03 2.06 2oibA1 PRO 281 HD2 0.07 0.05 0.20 -0.04 3.68 3.96 2oibA1 PRO 281 HD3 0.04 0.13 0.19 -0.04 3.65 3.97 2oibA1 PRO 282 HA 0.02 0.10 0.50 -0.51 4.44 4.56 2oibA1 PRO 282 HB2 0.02 -0.04 0.04 -0.04 2.28 2.26 2oibA1 PRO 282 HB3 0.03 0.10 0.17 -0.04 2.02 2.28 2oibA1 PRO 282 HG2 0.02 -0.05 0.09 -0.04 2.03 2.05 2oibA1 PRO 282 HG3 0.02 0.08 0.11 -0.04 2.03 2.20 2oibA1 PRO 282 HD2 0.01 -0.01 0.20 -0.04 3.68 3.84 2oibA1 PRO 282 HD3 0.02 0.22 0.22 -0.04 3.65 4.07 2oibA1 LEU 283 H 0.02 0.17 0.17 -0.55 8.37 8.18 2oibA1 LEU 283 HA -0.08 0.04 0.61 -0.75 4.35 4.17 2oibA1 LEU 283 HB2 0.01 0.02 0.07 -0.04 1.64 1.70 2oibA1 LEU 283 HB3 -0.05 -0.09 0.01 -0.04 1.64 1.46 2oibA1 LEU 283 HG 0.03 0.15 -0.03 -0.04 1.64 1.75 2oibA1 LEU 283 HD13 0.04 -0.02 -0.09 -0.04 0.93 0.82 2oibA1 LEU 283 HD23 -0.07 -0.00 -0.04 -0.04 0.89 0.73 2oibA1 SER 284 H -0.04 0.07 0.17 -0.55 8.46 8.11 2oibA1 SER 284 HA 0.08 0.15 0.56 -0.75 4.49 4.53 2oibA1 SER 284 HB2 0.10 -0.11 0.18 -0.04 3.95 4.07 2oibA1 SER 284 HB3 0.03 0.17 0.14 -0.04 3.93 4.23 2oibA1 TRP 285 H 0.28 0.05 0.13 -0.55 7.97 7.88 2oibA1 TRP 285 HA 0.01 0.21 0.44 -0.75 4.62 4.52 2oibA1 TRP 285 HB2 0.01 0.02 -0.07 -0.04 3.23 3.16 2oibA1 TRP 285 HB3 0.03 0.06 -0.12 -0.04 3.23 3.16 2oibA1 TRP 285 HD1 0.04 0.09 0.00 -0.04 7.22 7.30 2oibA1 TRP 285 HE1 0.03 -0.01 -0.07 -0.04 10.20 10.10 2oibA1 TRP 285 HE3 0.00 0.09 -0.03 -0.04 7.59 7.61 2oibA1 TRP 285 HZ2 0.02 0.07 -0.39 -0.04 7.44 7.10 2oibA1 TRP 285 HZ3 0.00 0.12 -0.15 -0.04 7.13 7.07 2oibA1 TRP 285 HH2 0.01 0.02 -0.05 -0.04 7.19 7.13 2oibA1 HIS 286 H 0.21 0.07 -0.07 -0.55 8.41 8.08 2oibA1 HIS 286 HA -0.18 0.12 0.46 -0.75 4.63 4.27 2oibA1 HIS 286 HB2 0.02 0.05 0.12 -0.04 3.26 3.40 2oibA1 HIS 286 HB3 -0.02 -0.06 0.09 -0.04 3.20 3.16 2oibA1 HIS 286 HD2 -0.04 0.03 0.03 -0.04 6.97 6.95 2oibA1 HIS 286 HE1 -0.03 0.03 -0.05 -0.04 7.75 7.66 2oibA1 MET 287 H -0.05 0.04 -0.25 -0.55 8.47 7.66 2oibA1 MET 287 HA -0.29 0.07 0.42 -0.75 4.52 3.97 2oibA1 MET 287 HB2 -0.12 -0.06 0.10 -0.04 2.15 2.03 2oibA1 MET 287 HB3 -0.13 0.09 0.06 -0.04 2.03 2.01 2oibA1 MET 287 HG2 -0.35 0.04 -0.00 -0.04 2.63 2.28 2oibA1 MET 287 HG3 -0.13 0.02 -0.08 -0.04 2.56 2.33 2oibA1 MET 287 HE3 -0.04 0.01 0.04 -0.04 2.10 2.07 2oibA1 ARG 288 H -0.18 0.55 -0.24 -0.55 8.46 8.04 2oibA1 ARG 288 HA -0.15 -0.00 0.34 -0.75 4.34 3.78 2oibA1 ARG 288 HB2 -0.36 0.05 0.12 -0.04 1.90 1.67 2oibA1 ARG 288 HB3 -0.23 -0.04 -0.03 -0.04 1.80 1.46 2oibA1 ARG 288 HG2 -0.02 -0.08 -0.02 -0.04 1.67 1.51 2oibA1 ARG 288 HG3 -0.01 0.22 -0.13 -0.04 1.67 1.71 2oibA1 ARG 288 HD2 0.34 -0.11 -0.09 -0.04 3.22 3.31 2oibA1 ARG 288 HD3 0.13 0.16 0.03 -0.04 3.22 3.50 2oibA1 CYS 289 H -0.63 0.55 -0.18 -0.55 8.50 7.69 2oibA1 CYS 289 HA -0.42 0.01 0.47 -0.75 4.58 3.89 2oibA1 CYS 289 HB2 -0.42 0.11 0.14 -0.04 2.97 2.75 2oibA1 CYS 289 HB3 -0.28 -0.01 -0.01 -0.04 2.97 2.62 2oibA1 LYS 290 H -0.33 0.49 -0.09 -0.55 8.42 7.93 2oibA1 LYS 290 HA -0.14 -0.00 0.51 -0.75 4.32 3.93 2oibA1 LYS 290 HB2 -0.25 0.16 0.21 -0.04 1.87 1.95 2oibA1 LYS 290 HB3 -0.13 -0.04 0.01 -0.04 1.79 1.59 2oibA1 LYS 290 HG2 -0.21 -0.05 0.04 -0.04 1.46 1.21 2oibA1 LYS 290 HG3 -0.61 0.12 0.03 -0.04 1.46 0.96 2oibA1 LYS 290 HD2 -0.09 -0.02 -0.00 -0.04 1.69 1.53 2oibA1 LYS 290 HD3 -0.10 -0.03 -0.01 -0.04 1.68 1.49 2oibA1 LYS 290 HE2 -0.25 -0.06 -0.07 -0.04 2.99 2.58 2oibA1 LYS 290 HE3 -0.18 0.06 -0.01 -0.04 2.99 2.82 2oibA1 ILE 291 H -0.13 0.66 -0.09 -0.55 8.25 8.14 2oibA1 ILE 291 HA -0.02 -0.03 0.53 -0.75 4.18 3.90 2oibA1 ILE 291 HB -0.06 0.11 0.13 -0.04 1.89 2.03 2oibA1 ILE 291 HG12 0.04 0.07 0.01 -0.04 1.49 1.57 2oibA1 ILE 291 HG13 -0.02 0.05 0.05 -0.04 1.21 1.25 2oibA1 ILE 291 HG23 0.01 -0.03 -0.14 -0.04 0.93 0.73 2oibA1 ILE 291 HD13 0.06 -0.03 -0.11 -0.04 0.88 0.76 2oibA1 ALA 292 H -0.10 0.67 -0.06 -0.55 8.40 8.37 2oibA1 ALA 292 HA 0.11 -0.04 0.44 -0.75 4.34 4.09 2oibA1 ALA 292 HB3 -0.06 0.04 0.10 -0.04 1.41 1.45 2oibA1 GLN 293 H -0.04 0.59 -0.19 -0.55 8.47 8.28 2oibA1 GLN 293 HA 0.02 -0.00 0.42 -0.75 4.36 4.04 2oibA1 GLN 293 HB2 -0.04 0.11 0.15 -0.04 2.15 2.33 2oibA1 GLN 293 HB3 -0.01 -0.07 -0.02 -0.04 2.02 1.88 2oibA1 GLN 293 HG2 -0.01 -0.07 -0.11 -0.04 2.40 2.17 2oibA1 GLN 293 HG3 -0.06 0.25 0.07 -0.04 2.39 2.61 2oibA1 GLN 293 HE21 -0.05 -0.04 -0.03 -0.04 6.97 6.81 2oibA1 GLN 293 HE22 -0.06 0.02 0.03 -0.04 7.69 7.65 2oibA1 GLY 294 H -0.02 0.66 -0.05 -0.55 8.43 8.48 2oibA1 GLY 294 HA2 0.01 -0.02 0.50 -0.51 4.01 3.98 2oibA1 GLY 294 HA3 -0.00 0.04 0.40 -0.51 4.01 3.93 2oibA1 ALA 295 H 0.03 0.77 -0.04 -0.55 8.40 8.61 2oibA1 ALA 295 HA -0.04 0.01 0.39 -0.75 4.34 3.95 2oibA1 ALA 295 HB3 0.15 0.02 0.08 -0.04 1.41 1.61 2oibA1 ALA 296 H -0.06 0.61 -0.16 -0.55 8.40 8.25 2oibA1 ALA 296 HA -0.59 -0.06 0.40 -0.75 4.34 3.34 2oibA1 ALA 296 HB3 -0.11 0.03 0.06 -0.04 1.41 1.36 2oibA1 ASN 297 H -0.06 0.63 -0.16 -0.55 8.53 8.39 2oibA1 ASN 297 HA -0.05 -0.03 0.51 -0.75 4.76 4.44 2oibA1 ASN 297 HB2 0.05 0.16 0.21 -0.04 2.88 3.25 2oibA1 ASN 297 HB3 0.12 -0.09 0.05 -0.04 2.79 2.82 2oibA1 ASN 297 HD21 0.01 -0.04 -0.06 -0.04 7.03 6.91 2oibA1 ASN 297 HD22 0.03 -0.04 -0.03 -0.04 7.74 7.66 2oibA1 GLY 298 H -0.06 0.60 -0.10 -0.55 8.43 8.32 2oibA1 GLY 298 HA2 -0.20 -0.06 0.34 -0.51 4.01 3.58 2oibA1 GLY 298 HA3 -0.05 0.17 0.30 -0.51 4.01 3.93 2oibA1 ILE 299 H -0.22 0.64 -0.01 -0.55 8.25 8.11 2oibA1 ILE 299 HA -0.20 0.01 0.43 -0.75 4.18 3.67 2oibA1 ILE 299 HB -0.42 0.09 0.12 -0.04 1.89 1.64 2oibA1 ILE 299 HG12 -0.25 -0.08 0.02 -0.04 1.49 1.13 2oibA1 ILE 299 HG13 -0.29 0.21 0.08 -0.04 1.21 1.16 2oibA1 ILE 299 HG23 -0.57 -0.04 -0.07 -0.04 0.93 0.22 2oibA1 ILE 299 HD13 -0.58 -0.02 -0.09 -0.04 0.88 0.16 2oibA1 ASN 300 H -0.20 0.72 -0.15 -0.55 8.53 8.35 2oibA1 ASN 300 HA -0.14 -0.13 0.44 -0.75 4.76 4.18 2oibA1 ASN 300 HB2 -0.10 0.07 0.09 -0.04 2.88 2.89 2oibA1 ASN 300 HB3 -0.08 0.18 0.17 -0.04 2.79 3.02 2oibA1 ASN 300 HD21 -0.01 -0.03 -0.06 -0.04 7.03 6.89 2oibA1 ASN 300 HD22 -0.01 0.07 -0.05 -0.04 7.74 7.72 2oibA1 PHE 301 H -0.09 0.57 -0.12 -0.55 8.34 8.14 2oibA1 PHE 301 HA -0.13 -0.02 0.41 -0.75 4.62 4.13 2oibA1 PHE 301 HB2 -0.64 -0.03 0.09 -0.04 3.15 2.52 2oibA1 PHE 301 HB3 -0.39 0.16 0.07 -0.04 3.06 2.86 2oibA1 PHE 301 HD2 -0.03 -0.02 -0.16 -0.04 7.28 7.03 2oibA1 PHE 301 HE2 0.02 -0.04 -0.02 -0.04 7.38 7.30 2oibA1 PHE 301 HZ 0.03 0.08 0.11 -0.04 7.32 7.50 2oibA1 LEU 302 H 0.01 0.38 -0.27 -0.55 8.37 7.95 2oibA1 LEU 302 HA 0.05 0.09 0.33 -0.75 4.35 4.06 2oibA1 LEU 302 HB2 0.01 0.05 0.16 -0.04 1.64 1.81 2oibA1 LEU 302 HB3 0.21 -0.04 -0.11 -0.04 1.64 1.65 2oibA1 LEU 302 HG 0.20 0.14 -0.03 -0.04 1.64 1.91 2oibA1 LEU 302 HD13 0.30 -0.05 -0.11 -0.04 0.93 1.03 2oibA1 LEU 302 HD23 0.21 0.01 -0.12 -0.04 0.89 0.94 2oibA1 HIS 303 H -0.07 0.56 0.04 -0.55 8.41 8.40 2oibA1 HIS 303 HA -0.05 0.12 0.55 -0.75 4.63 4.49 2oibA1 HIS 303 HB2 -0.07 0.03 0.20 -0.04 3.26 3.39 2oibA1 HIS 303 HB3 -0.06 -0.08 0.09 -0.04 3.20 3.11 2oibA1 HIS 303 HD2 0.03 0.40 0.09 -0.04 6.97 7.45 2oibA1 HIS 303 HE1 0.00 0.01 0.09 -0.04 7.75 7.80 2oibA1 GLU 304 H -0.10 0.70 -0.01 -0.55 8.60 8.65 2oibA1 GLU 304 HA -0.23 -0.05 0.45 -0.75 4.29 3.71 2oibA1 GLU 304 HB2 -0.24 0.15 0.14 -0.04 2.09 2.09 2oibA1 GLU 304 HB3 -0.21 -0.02 -0.02 -0.04 1.99 1.70 2oibA1 GLU 304 HG2 -0.09 -0.07 0.06 -0.04 2.34 2.20 2oibA1 GLU 304 HG3 -0.08 0.02 0.04 -0.04 2.34 2.28 2oibA1 ASN 305 H -0.29 0.36 -0.49 -0.55 8.53 7.57 2oibA1 ASN 305 HA -0.23 0.10 0.77 -0.75 4.76 4.65 2oibA1 ASN 305 HB2 -0.37 0.13 0.11 -0.04 2.88 2.71 2oibA1 ASN 305 HB3 -0.07 -0.03 0.15 -0.04 2.79 2.80 2oibA1 ASN 305 HD21 -0.88 -0.11 -0.02 -0.04 7.03 5.98 2oibA1 ASN 305 HD22 -1.27 0.49 0.10 -0.04 7.74 7.01 2oibA1 HIS 306 H -0.38 0.41 -0.43 -0.55 8.41 7.46 2oibA1 HIS 306 HA -0.08 -0.01 0.35 -0.75 4.63 4.14 2oibA1 HIS 306 HB2 -0.18 0.11 -0.11 -0.04 3.26 3.03 2oibA1 HIS 306 HB3 -0.13 0.05 0.14 -0.04 3.20 3.22 2oibA1 HIS 306 HD2 -0.08 -0.02 -0.10 -0.04 6.97 6.73 2oibA1 HIS 306 HE1 -0.04 -0.11 0.02 -0.04 7.75 7.57 2oibA1 HIS 307 H 0.09 0.63 0.03 -0.55 8.41 8.61 2oibA1 HIS 307 HA 0.06 0.27 0.99 -0.75 4.63 5.20 2oibA1 HIS 307 HB2 0.07 -0.02 -0.06 -0.04 3.26 3.22 2oibA1 HIS 307 HB3 0.11 -0.07 -0.16 -0.04 3.20 3.04 2oibA1 HIS 307 HD2 -0.03 0.03 -0.20 -0.04 6.97 6.73 2oibA1 HIS 307 HE1 0.02 -0.05 -0.08 -0.04 7.75 7.59 2oibA1 ILE 308 H 0.16 0.92 0.27 -0.55 8.25 9.05 2oibA1 ILE 308 HA 0.22 0.03 0.81 -0.75 4.18 4.48 2oibA1 ILE 308 HB 0.07 0.10 0.01 -0.04 1.89 2.03 2oibA1 ILE 308 HG12 -0.04 -0.16 -0.20 -0.04 1.49 1.06 2oibA1 ILE 308 HG13 0.02 0.04 -0.49 -0.04 1.21 0.73 2oibA1 ILE 308 HG23 0.08 -0.05 -0.19 -0.04 0.93 0.72 2oibA1 ILE 308 HD13 -0.00 0.02 -0.30 -0.04 0.88 0.55 2oibA1 HIS 309 H 0.28 0.08 0.07 -0.55 8.41 8.30 2oibA1 HIS 309 HA 0.11 0.17 0.39 -0.75 4.63 4.55 2oibA1 HIS 309 HB2 0.04 0.08 0.05 -0.04 3.26 3.39 2oibA1 HIS 309 HB3 0.02 -0.17 0.12 -0.04 3.20 3.12 2oibA1 HIS 309 HD2 -0.32 0.01 -0.13 -0.04 6.97 6.49 2oibA1 HIS 309 HE1 -0.22 0.13 -0.05 -0.04 7.75 7.57 2oibA1 ARG 310 H 0.19 -0.02 -0.02 -0.55 8.46 8.06 2oibA1 ARG 310 HA 0.09 -0.04 0.24 -0.75 4.34 3.88 2oibA1 ARG 310 HB2 0.00 0.30 -0.04 -0.04 1.90 2.11 2oibA1 ARG 310 HB3 0.03 0.04 0.06 -0.04 1.80 1.89 2oibA1 ARG 310 HG2 0.06 -0.17 -0.16 -0.04 1.67 1.36 2oibA1 ARG 310 HG3 0.05 0.10 -0.46 -0.04 1.67 1.32 2oibA1 ARG 310 HD2 0.02 0.00 -0.02 -0.04 3.22 3.19 2oibA1 ARG 310 HD3 0.03 -0.05 -0.07 -0.04 3.22 3.08 2oibA1 ASP 311 H 0.54 0.07 -0.50 -0.55 8.40 7.98 2oibA1 ASP 311 HA 0.05 0.09 0.50 -0.75 4.63 4.51 2oibA1 ASP 311 HB2 0.01 0.09 -0.29 -0.04 2.71 2.49 2oibA1 ASP 311 HB3 0.07 0.10 0.06 -0.04 2.70 2.88 2oibA1 ILE 312 H 0.05 0.06 -0.04 -0.55 8.25 7.77 2oibA1 ILE 312 HA -0.36 0.13 0.54 -0.75 4.18 3.74 2oibA1 ILE 312 HB 0.02 -0.01 0.13 -0.04 1.89 1.99 2oibA1 ILE 312 HG12 -0.08 -0.20 0.06 -0.04 1.49 1.22 2oibA1 ILE 312 HG13 -0.05 0.02 0.06 -0.04 1.21 1.21 2oibA1 ILE 312 HG23 0.04 0.03 -0.23 -0.04 0.93 0.72 2oibA1 ILE 312 HD13 -0.51 0.04 -0.01 -0.04 0.88 0.37 2oibA1 LYS 313 H -0.24 0.37 0.22 -0.55 8.42 8.22 2oibA1 LYS 313 HA -0.54 0.15 0.40 -0.75 4.32 3.58 2oibA1 LYS 313 HB2 -1.26 -0.13 0.11 -0.04 1.87 0.54 2oibA1 LYS 313 HB3 -1.25 0.22 -0.09 -0.04 1.79 0.62 2oibA1 LYS 313 HG2 -0.27 0.34 -0.24 -0.04 1.46 1.24 2oibA1 LYS 313 HG3 -0.27 -0.33 -0.16 -0.04 1.46 0.67 2oibA1 LYS 313 HD2 -0.23 -0.09 -0.04 -0.04 1.69 1.29 2oibA1 LYS 313 HD3 -0.31 0.02 -0.09 -0.04 1.68 1.26 2oibA1 LYS 313 HE2 -0.10 0.12 -0.07 -0.04 2.99 2.90 2oibA1 LYS 313 HE3 -0.10 -0.04 -0.09 -0.04 2.99 2.72 2oibA1 SER 314 H -0.11 0.21 0.13 -0.55 8.46 8.15 2oibA1 SER 314 HA -0.04 0.17 0.42 -0.75 4.49 4.29 2oibA1 SER 314 HB2 0.02 -0.01 -0.06 -0.04 3.95 3.85 2oibA1 SER 314 HB3 0.05 0.11 0.06 -0.04 3.93 4.11 2oibA1 ALA 315 H -0.11 0.11 -0.14 -0.55 8.40 7.71 2oibA1 ALA 315 HA -0.05 -0.01 0.55 -0.75 4.34 4.07 2oibA1 ALA 315 HB3 -0.06 0.03 0.05 -0.04 1.41 1.40 2oibA1 ASN 316 H -0.15 0.14 -0.45 -0.55 8.53 7.52 2oibA1 ASN 316 HA -0.12 0.15 0.71 -0.75 4.76 4.75 2oibA1 ASN 316 HB2 -0.19 -0.04 0.16 -0.04 2.88 2.78 2oibA1 ASN 316 HB3 -0.18 0.13 0.22 -0.04 2.79 2.92 2oibA1 ASN 316 HD21 -0.05 -0.09 0.00 -0.04 7.03 6.85 2oibA1 ASN 316 HD22 -0.01 0.48 0.15 -0.04 7.74 8.31 2oibA1 ILE 317 H -0.09 0.26 -0.40 -0.55 8.25 7.47 2oibA1 ILE 317 HA -0.08 0.22 0.79 -0.75 4.18 4.35 2oibA1 ILE 317 HB -0.03 -0.08 0.22 -0.04 1.89 1.96 2oibA1 ILE 317 HG12 -0.05 0.03 -0.03 -0.04 1.49 1.40 2oibA1 ILE 317 HG13 -0.09 0.06 -0.25 -0.04 1.21 0.88 2oibA1 ILE 317 HG23 -0.01 0.01 -0.13 -0.04 0.93 0.76 2oibA1 ILE 317 HD13 0.05 -0.03 -0.12 -0.04 0.88 0.74 2oibA1 LEU 318 H -0.07 0.73 0.07 -0.55 8.37 8.56 2oibA1 LEU 318 HA -0.09 0.19 0.71 -0.75 4.35 4.40 2oibA1 LEU 318 HB2 -0.09 0.03 -0.04 -0.04 1.64 1.49 2oibA1 LEU 318 HB3 -0.13 -0.01 -0.02 -0.04 1.64 1.45 2oibA1 LEU 318 HG -0.10 -0.01 -0.16 -0.04 1.64 1.33 2oibA1 LEU 318 HD13 -0.11 -0.01 -0.08 -0.04 0.93 0.68 2oibA1 LEU 318 HD23 -0.09 -0.01 -0.25 -0.04 0.89 0.49 2oibA1 LEU 319 H -0.15 0.45 0.06 -0.55 8.37 8.18 2oibA1 LEU 319 HA -0.10 0.32 0.76 -0.75 4.35 4.56 2oibA1 LEU 319 HB2 -0.25 0.11 -0.17 -0.04 1.64 1.29 2oibA1 LEU 319 HB3 -0.29 -0.06 -0.14 -0.04 1.64 1.12 2oibA1 LEU 319 HG -0.05 -0.06 -0.54 -0.04 1.64 0.96 2oibA1 LEU 319 HD13 0.12 0.02 -0.22 -0.04 0.93 0.81 2oibA1 LEU 319 HD23 0.04 0.03 -0.30 -0.04 0.89 0.62 2oibA1 ASP 320 H -0.11 0.43 0.06 -0.55 8.40 8.23 2oibA1 ASP 320 HA -0.18 0.11 0.63 -0.75 4.63 4.43 2oibA1 ASP 320 HB2 -0.07 0.00 0.20 -0.04 2.71 2.80 2oibA1 ASP 320 HB3 -0.08 0.15 0.04 -0.04 2.70 2.77 2oibA1 GLU 321 H -0.08 0.19 0.18 -0.55 8.60 8.34 2oibA1 GLU 321 HA -0.11 0.14 0.39 -0.75 4.29 3.95 2oibA1 GLU 321 HB2 -0.01 -0.02 0.09 -0.04 2.09 2.10 2oibA1 GLU 321 HB3 -0.00 0.06 0.08 -0.04 1.99 2.09 2oibA1 GLU 321 HG2 0.00 0.05 0.08 -0.04 2.34 2.43 2oibA1 GLU 321 HG3 -0.03 0.03 0.12 -0.04 2.34 2.42 2oibA1 ALA 322 H -0.02 0.01 -0.20 -0.55 8.40 7.64 2oibA1 ALA 322 HA 0.15 0.26 0.73 -0.75 4.34 4.72 2oibA1 ALA 322 HB3 0.04 0.00 0.05 -0.04 1.41 1.46 2oibA1 PHE 323 H -0.14 0.47 -0.60 -0.55 8.34 7.52 2oibA1 PHE 323 HA -0.04 0.09 0.11 -0.75 4.62 4.03 2oibA1 PHE 323 HB2 -0.03 0.14 -0.13 -0.04 3.15 3.10 2oibA1 PHE 323 HB3 -0.04 -0.05 0.12 -0.04 3.06 3.05 2oibA1 PHE 323 HD2 -0.02 -0.05 -0.21 -0.04 7.28 6.96 2oibA1 PHE 323 HE2 -0.01 0.03 -0.04 -0.04 7.38 7.31 2oibA1 PHE 323 HZ -0.00 0.03 -0.03 -0.04 7.32 7.27 2oibA1 THR 324 H 0.01 -0.12 -0.41 -0.55 8.28 7.20 2oibA1 THR 324 HA 0.01 0.10 0.56 -0.75 4.39 4.30 2oibA1 THR 324 HB -0.02 -0.14 0.02 -0.04 4.32 4.13 2oibA1 THR 324 HG23 -0.02 0.04 -0.18 -0.04 1.22 1.03 2oibA1 ALA 325 H -0.00 0.08 0.13 -0.55 8.40 8.07 2oibA1 ALA 325 HA -0.01 0.23 0.45 -0.75 4.34 4.25 2oibA1 ALA 325 HB3 0.00 -0.05 0.05 -0.04 1.41 1.38 2oibA1 LYS 326 H -0.03 0.70 0.17 -0.55 8.42 8.70 2oibA1 LYS 326 HA 0.01 0.20 0.51 -0.75 4.32 4.29 2oibA1 LYS 326 HB2 -0.04 -0.00 -0.22 -0.04 1.87 1.57 2oibA1 LYS 326 HB3 -0.01 -0.08 -0.27 -0.04 1.79 1.40 2oibA1 LYS 326 HG2 -0.01 -0.09 -0.30 -0.04 1.46 1.02 2oibA1 LYS 326 HG3 0.01 0.08 -0.51 -0.04 1.46 1.00 2oibA1 LYS 326 HD2 -0.02 0.22 -0.34 -0.04 1.69 1.51 2oibA1 LYS 326 HD3 -0.04 -0.01 -0.41 -0.04 1.68 1.18 2oibA1 LYS 326 HE2 -0.03 -0.18 -0.08 -0.04 2.99 2.66 2oibA1 LYS 326 HE3 -0.03 -0.11 -0.11 -0.04 2.99 2.71 2oibA1 ILE 327 H 0.03 0.79 0.19 -0.55 8.25 8.71 2oibA1 ILE 327 HA -0.11 0.13 0.67 -0.75 4.18 4.11 2oibA1 ILE 327 HB 0.15 -0.00 0.16 -0.04 1.89 2.15 2oibA1 ILE 327 HG12 -0.02 0.18 0.18 -0.04 1.49 1.79 2oibA1 ILE 327 HG13 -0.05 -0.09 -0.03 -0.04 1.21 1.00 2oibA1 ILE 327 HG23 -0.32 -0.00 -0.05 -0.04 0.93 0.52 2oibA1 ILE 327 HD13 -0.14 -0.01 0.05 -0.04 0.88 0.73 2oibA1 SER 328 H -0.21 0.57 0.36 -0.55 8.46 8.63 2oibA1 SER 328 HA -0.06 0.16 0.79 -0.75 4.49 4.63 2oibA1 SER 328 HB2 -0.15 -0.12 0.10 -0.04 3.95 3.74 2oibA1 SER 328 HB3 -0.08 0.07 -0.18 -0.04 3.93 3.69 2oibA1 ASP 329 H -0.19 0.11 0.07 -0.55 8.40 7.84 2oibA1 ASP 329 HA -0.12 -0.02 0.34 -0.75 4.63 4.08 2oibA1 ASP 329 HB2 -0.13 -0.01 -0.07 -0.04 2.71 2.46 2oibA1 ASP 329 HB3 -0.10 0.16 0.18 -0.04 2.70 2.89 2oibA1 PHE 330 H 0.15 0.13 -0.01 -0.55 8.34 8.06 2oibA1 PHE 330 HA -0.30 0.22 0.69 -0.75 4.62 4.48 2oibA1 PHE 330 HB2 -0.03 0.02 0.01 -0.04 3.15 3.11 2oibA1 PHE 330 HB3 -0.09 0.06 0.12 -0.04 3.06 3.11 2oibA1 PHE 330 HD2 -0.02 -0.06 -0.11 -0.04 7.28 7.05 2oibA1 PHE 330 HE2 0.08 0.01 -0.06 -0.04 7.38 7.37 2oibA1 PHE 330 HZ 0.06 0.02 -0.12 -0.04 7.32 7.23 2oibA1 GLY 331 H -0.03 0.08 -0.39 -0.55 8.43 7.54 2oibA1 GLY 331 HA2 0.04 0.09 0.25 -0.51 4.01 3.87 2oibA1 GLY 331 HA3 0.01 0.03 0.22 -0.51 4.01 3.76 2oibA1 LEU 332 H -0.09 0.02 -0.43 -0.55 8.37 7.32 2oibA1 LEU 332 HA -0.01 0.21 0.78 -0.75 4.35 4.58 2oibA1 LEU 332 HB2 -0.07 0.05 -0.10 -0.04 1.64 1.48 2oibA1 LEU 332 HB3 -0.02 0.02 0.00 -0.04 1.64 1.61 2oibA1 LEU 332 HG -0.03 -0.11 -0.20 -0.04 1.64 1.25 2oibA1 LEU 332 HD13 -0.01 -0.01 -0.18 -0.04 0.93 0.69 2oibA1 LEU 332 HD23 -0.00 0.04 -0.16 -0.04 0.89 0.73 2oibA1 ALA 333 H -0.03 0.10 -0.23 -0.55 8.40 7.69 2oibA1 ALA 333 HA 0.01 0.22 0.38 -0.75 4.34 4.20 2oibA1 ALA 333 HB3 0.09 -0.03 0.05 -0.04 1.41 1.47 2oibA1 ARG 334 H 0.10 0.44 0.30 -0.55 8.46 8.75 2oibA1 ARG 334 HA 0.08 0.17 0.93 -0.75 4.34 4.77 2oibA1 ARG 334 HB2 0.04 -0.13 0.00 -0.04 1.90 1.78 2oibA1 ARG 334 HB3 0.03 0.08 -0.03 -0.04 1.80 1.84 2oibA1 ARG 334 HG2 0.03 0.26 -0.26 -0.04 1.67 1.66 2oibA1 ARG 334 HG3 0.02 -0.06 -0.07 -0.04 1.67 1.52 2oibA1 ARG 334 HD2 0.02 -0.05 -0.01 -0.04 3.22 3.14 2oibA1 ARG 334 HD3 0.03 0.04 0.03 -0.04 3.22 3.28 2oibA1 ALA 335 H 0.05 0.13 0.15 -0.55 8.40 8.18 2oibA1 ALA 335 HA -0.21 0.28 0.98 -0.75 4.34 4.64 2oibA1 ALA 335 HB3 -0.11 0.01 0.12 -0.04 1.41 1.39 2oibA1 SER 336 H -0.09 0.74 0.23 -0.55 8.46 8.79 2oibA1 SER 336 HA -0.04 0.17 0.73 -0.75 4.49 4.60 2oibA1 SER 336 HB2 -0.03 -0.12 0.05 -0.04 3.95 3.81 2oibA1 SER 336 HB3 -0.02 -0.02 -0.16 -0.04 3.93 3.69 2oibA1 GLU 337 H -0.05 0.08 0.08 -0.55 8.60 8.17 2oibA1 GLU 337 HA -0.17 0.29 0.75 -0.75 4.29 4.40 2oibA1 GLU 337 HB2 -0.07 0.05 -0.05 -0.04 2.09 1.98 2oibA1 GLU 337 HB3 -0.06 -0.00 0.17 -0.04 1.99 2.05 2oibA1 GLU 337 HG2 -0.06 -0.01 0.04 -0.04 2.34 2.27 2oibA1 GLU 337 HG3 -0.08 -0.03 0.07 -0.04 2.34 2.26 2oibA1 VAL 343 HA -0.01 -0.08 0.21 -0.75 4.13 3.49 2oibA1 VAL 343 HB -0.01 0.02 0.12 -0.04 2.12 2.21 2oibA1 VAL 343 HG13 -0.01 -0.02 0.11 -0.04 0.97 1.01 2oibA1 VAL 343 HG23 -0.01 0.01 -0.03 -0.04 0.95 0.88 2oibA1 MET 344 H -0.01 0.11 0.06 -0.55 8.47 8.08 2oibA1 MET 344 HA -0.00 0.42 0.92 -0.75 4.52 5.10 2oibA1 MET 344 HB2 -0.01 -0.09 0.05 -0.04 2.15 2.06 2oibA1 MET 344 HB3 -0.00 0.03 0.07 -0.04 2.03 2.09 2oibA1 MET 344 HG2 -0.01 0.14 -0.31 -0.04 2.63 2.41 2oibA1 MET 344 HG3 -0.01 -0.08 -0.21 -0.04 2.56 2.23 2oibA1 MET 344 HE3 -0.00 0.01 0.04 -0.04 2.10 2.11 2oibA1 ARG 347 HA 0.00 -0.09 0.21 -0.75 4.34 3.70 2oibA1 ARG 347 HB2 0.00 -0.04 0.07 -0.04 1.90 1.89 2oibA1 ARG 347 HB3 0.01 0.01 0.09 -0.04 1.80 1.86 2oibA1 ARG 347 HG2 0.01 0.04 -0.28 -0.04 1.67 1.40 2oibA1 ARG 347 HG3 0.00 -0.03 -0.05 -0.04 1.67 1.56 2oibA1 ARG 347 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.13 2oibA1 ARG 347 HD3 0.01 0.02 -0.04 -0.04 3.22 3.17 2oibA1 ILE 348 H 0.00 0.06 0.08 -0.55 8.25 7.85 2oibA1 ILE 348 HA 0.01 0.09 0.52 -0.75 4.18 4.04 2oibA1 ILE 348 HB 0.00 -0.07 0.15 -0.04 1.89 1.93 2oibA1 ILE 348 HG12 -0.00 0.02 -0.03 -0.04 1.49 1.44 2oibA1 ILE 348 HG13 0.00 -0.01 0.02 -0.04 1.21 1.18 2oibA1 ILE 348 HG23 0.00 0.03 -0.13 -0.04 0.93 0.79 2oibA1 ILE 348 HD13 -0.00 0.03 -0.07 -0.04 0.88 0.80 2oibA1 VAL 349 H 0.01 0.25 0.26 -0.55 8.24 8.20 2oibA1 VAL 349 HA 0.01 0.15 0.86 -0.75 4.13 4.40 2oibA1 VAL 349 HB 0.01 -0.09 0.04 -0.04 2.12 2.04 2oibA1 VAL 349 HG13 0.01 0.02 -0.25 -0.04 0.97 0.70 2oibA1 VAL 349 HG23 0.01 0.05 -0.01 -0.04 0.95 0.96 2oibA1 GLY 350 H 0.01 0.17 0.16 -0.55 8.43 8.23 2oibA1 GLY 350 HA2 0.02 0.05 0.32 -0.51 4.01 3.89 2oibA1 GLY 350 HA3 0.04 0.22 0.79 -0.51 4.01 4.54 2oibA1 THR 351 H 0.06 0.22 0.07 -0.55 8.28 8.09 2oibA1 THR 351 HA 0.07 0.18 0.87 -0.75 4.39 4.75 2oibA1 THR 351 HB 0.12 0.01 0.09 -0.04 4.32 4.49 2oibA1 THR 351 HG23 0.19 -0.04 -0.07 -0.04 1.22 1.26 2oibA1 THR 352 H 0.06 0.23 0.11 -0.55 8.28 8.13 2oibA1 THR 352 HA 0.05 0.12 0.13 -0.75 4.39 3.93 2oibA1 THR 352 HB 0.02 -0.05 0.08 -0.04 4.32 4.33 2oibA1 THR 352 HG23 0.01 0.02 -0.08 -0.04 1.22 1.13 2oibA1 ALA 353 H 0.06 0.06 -0.17 -0.55 8.40 7.81 2oibA1 ALA 353 HA -0.04 0.11 0.35 -0.75 4.34 4.00 2oibA1 ALA 353 HB3 -0.13 0.01 -0.04 -0.04 1.41 1.21 2oibA1 TYR 354 H 0.22 0.44 -0.37 -0.55 8.29 8.02 2oibA1 TYR 354 HA 0.08 0.16 0.91 -0.75 4.56 4.97 2oibA1 TYR 354 HB2 0.05 0.06 0.06 -0.04 3.06 3.19 2oibA1 TYR 354 HB3 0.07 0.05 0.18 -0.04 2.98 3.23 2oibA1 TYR 354 HD2 0.01 0.07 -0.00 -0.04 7.15 7.19 2oibA1 TYR 354 HE2 -0.01 -0.01 -0.02 -0.04 6.85 6.76 2oibA1 MET 355 H 0.13 0.30 -0.13 -0.55 8.47 8.22 2oibA1 MET 355 HA 0.11 -0.01 0.43 -0.75 4.52 4.29 2oibA1 MET 355 HB2 0.03 0.06 0.02 -0.04 2.15 2.22 2oibA1 MET 355 HB3 -0.00 0.05 -0.12 -0.04 2.03 1.91 2oibA1 MET 355 HG2 0.06 0.03 -0.10 -0.04 2.63 2.58 2oibA1 MET 355 HG3 0.10 0.07 -0.25 -0.04 2.56 2.45 2oibA1 MET 355 HE3 0.01 0.03 -0.34 -0.04 2.10 1.77 2oibA1 ALA 356 H -0.05 0.07 0.20 -0.55 8.40 8.07 2oibA1 ALA 356 HA -1.28 0.23 0.55 -0.75 4.34 3.08 2oibA1 ALA 356 HB3 -0.21 -0.01 0.17 -0.04 1.41 1.31 2oibA1 PRO 357 HA -0.10 0.12 0.41 -0.51 4.44 4.36 2oibA1 PRO 357 HB2 -0.07 0.01 0.09 -0.04 2.28 2.27 2oibA1 PRO 357 HB3 -0.06 0.03 0.09 -0.04 2.02 2.04 2oibA1 PRO 357 HG2 -0.09 0.13 0.18 -0.04 2.03 2.21 2oibA1 PRO 357 HG3 -0.13 0.06 0.12 -0.04 2.03 2.03 2oibA1 PRO 357 HD2 -0.30 0.13 0.25 -0.04 3.68 3.72 2oibA1 PRO 357 HD3 -0.74 0.20 0.24 -0.04 3.65 3.32 2oibA1 GLU 358 H -0.09 0.16 -0.09 -0.55 8.60 8.03 2oibA1 GLU 358 HA -0.03 0.13 0.43 -0.75 4.29 4.06 2oibA1 GLU 358 HB2 -0.02 0.05 0.04 -0.04 2.09 2.12 2oibA1 GLU 358 HB3 -0.03 0.00 0.09 -0.04 1.99 2.01 2oibA1 GLU 358 HG2 -0.03 0.10 -0.22 -0.04 2.34 2.15 2oibA1 GLU 358 HG3 -0.02 0.01 -0.09 -0.04 2.34 2.20 2oibA1 ALA 359 H -0.06 0.05 -0.32 -0.55 8.40 7.52 2oibA1 ALA 359 HA -0.01 0.35 0.56 -0.75 4.34 4.49 2oibA1 ALA 359 HB3 -0.01 0.02 0.09 -0.04 1.41 1.48 2oibA1 LEU 360 H -0.05 0.43 -0.21 -0.55 8.37 8.00 2oibA1 LEU 360 HA -0.01 0.04 0.41 -0.75 4.35 4.04 2oibA1 LEU 360 HB2 -0.04 0.12 0.09 -0.04 1.64 1.77 2oibA1 LEU 360 HB3 -0.02 -0.05 0.05 -0.04 1.64 1.58 2oibA1 LEU 360 HG -0.03 -0.03 -0.12 -0.04 1.64 1.43 2oibA1 LEU 360 HD13 -0.04 0.00 -0.14 -0.04 0.93 0.71 2oibA1 LEU 360 HD23 0.00 -0.02 -0.04 -0.04 0.89 0.78 2oibA1 ARG 361 H -0.02 0.17 -0.71 -0.55 8.46 7.35 2oibA1 ARG 361 HA -0.01 0.16 0.83 -0.75 4.34 4.57 2oibA1 ARG 361 HB2 -0.02 0.01 0.12 -0.04 1.90 1.97 2oibA1 ARG 361 HB3 -0.01 -0.05 0.17 -0.04 1.80 1.86 2oibA1 ARG 361 HG2 -0.01 0.02 -0.09 -0.04 1.67 1.54 2oibA1 ARG 361 HG3 -0.02 0.22 -0.06 -0.04 1.67 1.76 2oibA1 ARG 361 HD2 -0.01 -0.05 -0.03 -0.04 3.22 3.09 2oibA1 ARG 361 HD3 -0.01 -0.02 0.00 -0.04 3.22 3.16 2oibA1 GLY 362 H -0.01 0.42 -0.23 -0.55 8.43 8.07 2oibA1 GLY 362 HA2 -0.00 0.04 0.28 -0.51 4.01 3.82 2oibA1 GLY 362 HA3 -0.00 0.07 0.50 -0.51 4.01 4.07 2oibA1 GLU 363 H -0.01 0.38 -0.04 -0.55 8.60 8.38 2oibA1 GLU 363 HA -0.01 0.23 0.74 -0.75 4.29 4.51 2oibA1 GLU 363 HB2 -0.01 -0.16 -0.15 -0.04 2.09 1.73 2oibA1 GLU 363 HB3 -0.01 0.02 -0.07 -0.04 1.99 1.89 2oibA1 GLU 363 HG2 -0.01 0.05 -0.08 -0.04 2.34 2.27 2oibA1 GLU 363 HG3 -0.01 0.05 -0.03 -0.04 2.34 2.30 2oibA1 ILE 364 H -0.00 0.99 0.33 -0.55 8.25 9.01 2oibA1 ILE 364 HA 0.01 0.04 0.89 -0.75 4.18 4.36 2oibA1 ILE 364 HB 0.00 0.08 0.07 -0.04 1.89 1.99 2oibA1 ILE 364 HG12 0.01 -0.00 -0.12 -0.04 1.49 1.34 2oibA1 ILE 364 HG13 0.00 0.07 -0.29 -0.04 1.21 0.95 2oibA1 ILE 364 HG23 0.01 -0.03 -0.18 -0.04 0.93 0.69 2oibA1 ILE 364 HD13 0.01 0.01 -0.11 -0.04 0.88 0.75 2oibA1 THR 365 H 0.01 0.21 0.10 -0.55 8.28 8.05 2oibA1 THR 365 HA -0.03 0.26 0.67 -0.75 4.39 4.55 2oibA1 THR 365 HB -0.02 0.27 -0.10 -0.04 4.32 4.43 2oibA1 THR 365 HG23 -0.00 -0.06 -0.14 -0.04 1.22 0.97 2oibA1 PRO 366 HA -0.10 0.01 0.55 -0.51 4.44 4.40 2oibA1 PRO 366 HB2 -0.71 -0.01 0.05 -0.04 2.28 1.58 2oibA1 PRO 366 HB3 -0.65 0.16 0.14 -0.04 2.02 1.63 2oibA1 PRO 366 HG2 -0.15 0.02 0.09 -0.04 2.03 1.95 2oibA1 PRO 366 HG3 -0.18 0.14 0.08 -0.04 2.03 2.04 2oibA1 PRO 366 HD2 -0.06 0.15 0.27 -0.04 3.68 3.99 2oibA1 PRO 366 HD3 -0.08 0.22 0.12 -0.04 3.65 3.87 2oibA1 LYS 367 H -0.04 0.14 -0.36 -0.55 8.42 7.61 2oibA1 LYS 367 HA 0.04 0.12 0.46 -0.75 4.32 4.19 2oibA1 LYS 367 HB2 0.01 -0.06 0.00 -0.04 1.87 1.78 2oibA1 LYS 367 HB3 0.04 0.12 0.07 -0.04 1.79 1.97 2oibA1 LYS 367 HG2 0.01 0.15 0.02 -0.04 1.46 1.59 2oibA1 LYS 367 HG3 -0.02 -0.10 0.01 -0.04 1.46 1.31 2oibA1 LYS 367 HD2 -0.01 -0.04 -0.05 -0.04 1.69 1.54 2oibA1 LYS 367 HD3 -0.00 0.01 -0.25 -0.04 1.68 1.40 2oibA1 LYS 367 HE2 -0.01 -0.03 -0.07 -0.04 2.99 2.83 2oibA1 LYS 367 HE3 -0.01 0.09 -0.04 -0.04 2.99 2.99 2oibA1 SER 368 H 0.04 0.41 -0.26 -0.55 8.46 8.10 2oibA1 SER 368 HA 0.09 0.07 0.59 -0.75 4.49 4.48 2oibA1 SER 368 HB2 0.05 0.16 0.18 -0.04 3.95 4.30 2oibA1 SER 368 HB3 0.05 -0.03 0.10 -0.04 3.93 4.01 2oibA1 ASP 369 H 0.12 0.23 -0.09 -0.55 8.40 8.12 2oibA1 ASP 369 HA 0.14 -0.02 0.51 -0.75 4.63 4.51 2oibA1 ASP 369 HB2 0.33 0.31 0.25 -0.04 2.71 3.55 2oibA1 ASP 369 HB3 0.14 0.02 0.02 -0.04 2.70 2.83 2oibA1 ILE 370 H 0.18 0.32 -0.18 -0.55 8.25 8.02 2oibA1 ILE 370 HA 0.17 -0.03 0.42 -0.75 4.18 3.99 2oibA1 ILE 370 HB 0.14 0.24 0.19 -0.04 1.89 2.42 2oibA1 ILE 370 HG12 0.18 0.10 0.13 -0.04 1.49 1.86 2oibA1 ILE 370 HG13 0.10 0.11 0.08 -0.04 1.21 1.47 2oibA1 ILE 370 HG23 0.11 0.09 -0.06 -0.04 0.93 1.03 2oibA1 ILE 370 HD13 0.11 -0.06 -0.08 -0.04 0.88 0.81 2oibA1 TYR 371 H 0.24 0.33 -0.09 -0.55 8.29 8.22 2oibA1 TYR 371 HA 0.06 0.32 0.40 -0.75 4.56 4.59 2oibA1 TYR 371 HB2 0.05 0.07 0.19 -0.04 3.06 3.34 2oibA1 TYR 371 HB3 0.06 -0.01 0.22 -0.04 2.98 3.21 2oibA1 TYR 371 HD2 0.05 0.19 -0.28 -0.04 7.15 7.07 2oibA1 TYR 371 HE2 0.01 0.07 -0.30 -0.04 6.85 6.59 2oibA1 SER 372 H 0.27 0.42 -0.10 -0.55 8.46 8.51 2oibA1 SER 372 HA 0.26 0.18 0.54 -0.75 4.49 4.72 2oibA1 SER 372 HB2 0.16 -0.04 0.19 -0.04 3.95 4.22 2oibA1 SER 372 HB3 0.17 0.16 0.12 -0.04 3.93 4.34 2oibA1 PHE 373 H 0.24 0.54 -0.21 -0.55 8.34 8.36 2oibA1 PHE 373 HA -0.00 -0.08 0.41 -0.75 4.62 4.19 2oibA1 PHE 373 HB2 -0.02 0.01 0.09 -0.04 3.15 3.19 2oibA1 PHE 373 HB3 -0.00 0.18 0.13 -0.04 3.06 3.32 2oibA1 PHE 373 HD2 -0.04 0.01 -0.07 -0.04 7.28 7.14 2oibA1 PHE 373 HE2 -0.04 -0.00 -0.06 -0.04 7.38 7.23 2oibA1 PHE 373 HZ -0.04 0.19 0.05 -0.04 7.32 7.47 2oibA1 GLY 374 H -0.00 0.55 -0.28 -0.55 8.43 8.16 2oibA1 GLY 374 HA2 -0.21 -0.06 0.46 -0.51 4.01 3.69 2oibA1 GLY 374 HA3 -0.21 0.19 0.26 -0.51 4.01 3.74 2oibA1 VAL 375 H -0.11 0.43 -0.20 -0.55 8.24 7.80 2oibA1 VAL 375 HA -0.15 0.04 0.48 -0.75 4.13 3.75 2oibA1 VAL 375 HB 0.11 0.11 0.17 -0.04 2.12 2.47 2oibA1 VAL 375 HG13 -0.33 -0.03 -0.01 -0.04 0.97 0.56 2oibA1 VAL 375 HG23 -0.10 0.06 0.10 -0.04 0.95 0.98 2oibA1 VAL 376 H -0.02 0.48 -0.15 -0.55 8.24 8.00 2oibA1 VAL 376 HA 0.05 -0.08 0.38 -0.75 4.13 3.72 2oibA1 VAL 376 HB -0.30 0.26 0.15 -0.04 2.12 2.18 2oibA1 VAL 376 HG13 -0.06 -0.02 -0.19 -0.04 0.97 0.66 2oibA1 VAL 376 HG23 0.08 0.02 -0.10 -0.04 0.95 0.90 2oibA1 LEU 377 H -0.39 0.62 -0.13 -0.55 8.37 7.92 2oibA1 LEU 377 HA -0.20 -0.02 0.40 -0.75 4.35 3.78 2oibA1 LEU 377 HB2 -0.25 0.15 0.12 -0.04 1.64 1.63 2oibA1 LEU 377 HB3 -0.14 -0.03 -0.01 -0.04 1.64 1.42 2oibA1 LEU 377 HG -1.02 0.21 0.04 -0.04 1.64 0.82 2oibA1 LEU 377 HD13 -0.18 -0.00 -0.09 -0.04 0.93 0.61 2oibA1 LEU 377 HD23 -0.30 -0.02 -0.01 -0.04 0.89 0.51 2oibA1 LEU 378 H -0.12 0.42 -0.39 -0.55 8.37 7.74 2oibA1 LEU 378 HA 0.02 -0.01 0.44 -0.75 4.35 4.05 2oibA1 LEU 378 HB2 -0.09 0.18 0.14 -0.04 1.64 1.83 2oibA1 LEU 378 HB3 -0.06 -0.04 -0.06 -0.04 1.64 1.44 2oibA1 LEU 378 HG -0.12 0.22 0.02 -0.04 1.64 1.73 2oibA1 LEU 378 HD13 -0.10 -0.01 -0.10 -0.04 0.93 0.67 2oibA1 LEU 378 HD23 0.07 -0.02 -0.06 -0.04 0.89 0.83 2oibA1 GLU 379 H -0.04 0.45 -0.12 -0.55 8.60 8.35 2oibA1 GLU 379 HA 0.00 0.09 0.41 -0.75 4.29 4.04 2oibA1 GLU 379 HB2 0.02 0.10 0.15 -0.04 2.09 2.32 2oibA1 GLU 379 HB3 0.03 -0.03 -0.05 -0.04 1.99 1.90 2oibA1 GLU 379 HG2 -0.00 0.22 0.02 -0.04 2.34 2.54 2oibA1 GLU 379 HG3 -0.01 0.16 0.01 -0.04 2.34 2.45 2oibA1 ILE 380 H -0.01 0.51 -0.17 -0.55 8.25 8.03 2oibA1 ILE 380 HA 0.05 0.03 0.41 -0.75 4.18 3.91 2oibA1 ILE 380 HB -0.01 0.13 0.13 -0.04 1.89 2.10 2oibA1 ILE 380 HG12 -0.02 -0.03 -0.01 -0.04 1.49 1.39 2oibA1 ILE 380 HG13 -0.03 0.08 -0.01 -0.04 1.21 1.21 2oibA1 ILE 380 HG23 -0.01 -0.01 -0.14 -0.04 0.93 0.72 2oibA1 ILE 380 HD13 -0.09 -0.01 -0.08 -0.04 0.88 0.66 2oibA1 ILE 381 H 0.10 0.45 -0.19 -0.55 8.25 8.06 2oibA1 ILE 381 HA 0.34 -0.01 0.38 -0.75 4.18 4.14 2oibA1 ILE 381 HB 0.11 0.11 0.12 -0.04 1.89 2.19 2oibA1 ILE 381 HG12 0.36 -0.09 0.00 -0.04 1.49 1.72 2oibA1 ILE 381 HG13 0.20 0.18 0.05 -0.04 1.21 1.61 2oibA1 ILE 381 HG23 0.03 -0.03 -0.13 -0.04 0.93 0.76 2oibA1 ILE 381 HD13 0.19 -0.04 -0.16 -0.04 0.88 0.83 2oibA1 THR 382 H 0.06 0.44 -0.11 -0.55 8.28 8.12 2oibA1 THR 382 HA 0.06 0.16 0.60 -0.75 4.39 4.45 2oibA1 THR 382 HB 0.08 0.06 0.08 -0.04 4.32 4.49 2oibA1 THR 382 HG23 0.02 0.01 -0.07 -0.04 1.22 1.13 2oibA1 GLY 383 H 0.06 0.56 -0.05 -0.55 8.43 8.45 2oibA1 GLY 383 HA2 0.05 0.03 0.34 -0.51 4.01 3.92 2oibA1 GLY 383 HA3 0.05 0.02 0.57 -0.51 4.01 4.14 2oibA1 LEU 384 H 0.03 0.01 -0.29 -0.55 8.37 7.57 2oibA1 LEU 384 HA 0.03 0.19 0.66 -0.75 4.35 4.47 2oibA1 LEU 384 HB2 0.00 -0.09 -0.07 -0.04 1.64 1.45 2oibA1 LEU 384 HB3 0.01 0.06 -0.05 -0.04 1.64 1.62 2oibA1 LEU 384 HG 0.06 0.14 -0.20 -0.04 1.64 1.60 2oibA1 LEU 384 HD13 0.09 -0.01 -0.06 -0.04 0.93 0.91 2oibA1 LEU 384 HD23 0.05 0.00 -0.07 -0.04 0.89 0.83 2oibA1 PRO 385 HA 0.02 0.04 0.61 -0.51 4.44 4.60 2oibA1 PRO 385 HB2 0.01 0.00 0.06 -0.04 2.28 2.31 2oibA1 PRO 385 HB3 0.03 0.00 0.11 -0.04 2.02 2.12 2oibA1 PRO 385 HG2 0.01 0.06 -0.01 -0.04 2.03 2.05 2oibA1 PRO 385 HG3 0.02 0.03 0.08 -0.04 2.03 2.12 2oibA1 PRO 385 HD2 0.02 0.09 0.14 -0.04 3.68 3.89 2oibA1 PRO 385 HD3 0.02 0.24 0.18 -0.04 3.65 4.05 2oibA1 ALA 386 H -0.02 0.06 0.15 -0.55 8.40 8.04 2oibA1 ALA 386 HA -0.18 0.08 0.32 -0.75 4.34 3.81 2oibA1 ALA 386 HB3 -0.53 0.01 0.05 -0.04 1.41 0.90 2oibA1 VAL 387 H -0.05 0.10 -0.24 -0.55 8.24 7.50 2oibA1 VAL 387 HA -0.06 0.44 0.83 -0.75 4.13 4.59 2oibA1 VAL 387 HB -0.06 -0.04 -0.15 -0.04 2.12 1.82 2oibA1 VAL 387 HG13 -0.01 -0.03 -0.05 -0.04 0.97 0.84 2oibA1 VAL 387 HG23 -0.04 -0.01 -0.10 -0.04 0.95 0.76 2oibA1 ASP 388 H -0.04 0.53 0.09 -0.55 8.40 8.43 2oibA1 ASP 388 HA -0.04 0.04 0.63 -0.75 4.63 4.51 2oibA1 ASP 388 HB2 -0.00 0.13 -0.16 -0.04 2.71 2.64 2oibA1 ASP 388 HB3 -0.00 0.09 0.07 -0.04 2.70 2.81 2oibA1 GLU 389 H -0.15 0.18 0.08 -0.55 8.60 8.16 2oibA1 GLU 389 HA -0.12 0.07 0.36 -0.75 4.29 3.85 2oibA1 GLU 389 HB2 -0.23 0.04 0.11 -0.04 2.09 1.97 2oibA1 GLU 389 HB3 -0.16 -0.01 0.11 -0.04 1.99 1.88 2oibA1 GLU 389 HG2 -0.34 -0.04 0.07 -0.04 2.34 1.99 2oibA1 GLU 389 HG3 -1.38 0.05 -0.13 -0.04 2.34 0.85 2oibA1 HIS 390 H -0.16 0.01 -0.48 -0.55 8.41 7.24 2oibA1 HIS 390 HA 0.01 0.20 0.80 -0.75 4.63 4.88 2oibA1 HIS 390 HB2 0.01 0.02 0.01 -0.04 3.26 3.25 2oibA1 HIS 390 HB3 0.01 0.02 0.13 -0.04 3.20 3.32 2oibA1 HIS 390 HD2 0.01 0.02 -0.03 -0.04 6.97 6.93 2oibA1 HIS 390 HE1 0.01 0.01 -0.06 -0.04 7.75 7.66 2oibA1 ARG 391 H 0.00 0.50 -0.18 -0.55 8.46 8.24 2oibA1 ARG 391 HA 0.05 0.15 0.82 -0.75 4.34 4.61 2oibA1 ARG 391 HB2 0.04 -0.09 -0.11 -0.04 1.90 1.69 2oibA1 ARG 391 HB3 0.01 0.12 0.03 -0.04 1.80 1.92 2oibA1 ARG 391 HG2 0.03 0.09 -0.47 -0.04 1.67 1.29 2oibA1 ARG 391 HG3 0.05 -0.04 -0.07 -0.04 1.67 1.56 2oibA1 ARG 391 HD2 0.05 -0.01 -0.15 -0.04 3.22 3.07 2oibA1 ARG 391 HD3 0.03 -0.08 -0.10 -0.04 3.22 3.03 2oibA1 GLU 392 H 0.04 0.24 0.01 -0.55 8.60 8.35 2oibA1 GLU 392 HA 0.02 -0.05 0.58 -0.75 4.29 4.09 2oibA1 GLU 392 HB2 0.02 0.02 -0.08 -0.04 2.09 2.02 2oibA1 GLU 392 HB3 0.03 0.02 0.10 -0.04 1.99 2.09 2oibA1 GLU 392 HG2 0.02 -0.01 -0.03 -0.04 2.34 2.28 2oibA1 GLU 392 HG3 0.02 0.03 -0.15 -0.04 2.34 2.21 2oibA1 PRO 393 HA 0.01 0.03 0.32 -0.51 4.44 4.28 2oibA1 PRO 393 HB2 -0.02 -0.04 -0.04 -0.04 2.28 2.14 2oibA1 PRO 393 HB3 -0.00 0.02 0.03 -0.04 2.02 2.03 2oibA1 PRO 393 HG2 -0.04 0.13 -0.15 -0.04 2.03 1.93 2oibA1 PRO 393 HG3 -0.03 -0.03 -0.15 -0.04 2.03 1.78 2oibA1 PRO 393 HD2 0.05 0.14 0.16 -0.04 3.68 3.98 2oibA1 PRO 393 HD3 0.06 0.09 0.14 -0.04 3.65 3.90 2oibA1 GLN 394 H -0.01 0.07 0.11 -0.55 8.47 8.09 2oibA1 GLN 394 HA -0.02 0.28 0.48 -0.75 4.36 4.34 2oibA1 GLN 394 HB2 -0.02 -0.07 0.14 -0.04 2.15 2.15 2oibA1 GLN 394 HB3 -0.04 -0.12 -0.05 -0.04 2.02 1.77 2oibA1 GLN 394 HG2 -0.04 0.08 0.12 -0.04 2.40 2.52 2oibA1 GLN 394 HG3 -0.01 0.17 0.12 -0.04 2.39 2.63 2oibA1 GLN 394 HE21 -0.04 -0.01 0.04 -0.04 6.97 6.92 2oibA1 GLN 394 HE22 -0.05 -0.11 -0.03 -0.04 7.69 7.46 2oibA1 LEU 395 H -0.03 0.02 -0.11 -0.55 8.37 7.70 2oibA1 LEU 395 HA -0.06 0.32 0.92 -0.75 4.35 4.77 2oibA1 LEU 395 HB2 -0.03 -0.06 0.11 -0.04 1.64 1.61 2oibA1 LEU 395 HB3 -0.05 0.01 0.07 -0.04 1.64 1.63 2oibA1 LEU 395 HG -0.03 -0.08 -0.05 -0.04 1.64 1.45 2oibA1 LEU 395 HD13 -0.01 0.02 -0.02 -0.04 0.93 0.87 2oibA1 LEU 395 HD23 -0.04 0.02 -0.02 -0.04 0.89 0.80 2oibA1 LEU 396 H -0.10 0.78 0.27 -0.55 8.37 8.78 2oibA1 LEU 396 HA -0.10 0.11 0.29 -0.75 4.35 3.90 2oibA1 LEU 396 HB2 -0.10 0.22 0.02 -0.04 1.64 1.74 2oibA1 LEU 396 HB3 -0.14 -0.06 0.08 -0.04 1.64 1.47 2oibA1 LEU 396 HG -0.11 -0.07 -0.19 -0.04 1.64 1.22 2oibA1 LEU 396 HD13 -0.11 0.01 -0.08 -0.04 0.93 0.70 2oibA1 LEU 396 HD23 -0.07 0.03 -0.34 -0.04 0.89 0.47 2oibA1 LEU 397 H -0.10 0.16 -0.18 -0.55 8.37 7.71 2oibA1 LEU 397 HA -0.10 0.09 0.33 -0.75 4.35 3.91 2oibA1 LEU 397 HB2 -0.04 0.05 0.06 -0.04 1.64 1.67 2oibA1 LEU 397 HB3 -0.07 0.07 0.09 -0.04 1.64 1.68 2oibA1 LEU 397 HG -0.02 -0.13 -0.04 -0.04 1.64 1.41 2oibA1 LEU 397 HD13 0.04 0.00 -0.25 -0.04 0.93 0.69 2oibA1 LEU 397 HD23 0.10 0.07 -0.05 -0.04 0.89 0.97 2oibA1 ASP 398 H -0.06 0.39 -0.54 -0.55 8.40 7.65 2oibA1 ASP 398 HA -0.02 0.06 0.49 -0.75 4.63 4.40 2oibA1 ASP 398 HB2 -0.03 0.26 0.07 -0.04 2.71 2.97 2oibA1 ASP 398 HB3 -0.02 -0.03 0.05 -0.04 2.70 2.66 2oibA1 ILE 399 H -0.12 0.61 -0.27 -0.55 8.25 7.93 2oibA1 ILE 399 HA -0.12 0.03 0.45 -0.75 4.18 3.79 2oibA1 ILE 399 HB -0.76 -0.04 0.03 -0.04 1.89 1.08 2oibA1 ILE 399 HG12 -0.19 0.36 0.06 -0.04 1.49 1.68 2oibA1 ILE 399 HG13 -0.13 -0.07 -0.35 -0.04 1.21 0.62 2oibA1 ILE 399 HG23 -0.40 0.04 0.02 -0.04 0.93 0.55 2oibA1 ILE 399 HD13 -0.37 -0.01 -0.08 -0.04 0.88 0.38 2oibA1 LYS 400 H -0.04 0.37 -0.37 -0.55 8.42 7.82 2oibA1 LYS 400 HA 0.14 0.04 0.41 -0.75 4.32 4.16 2oibA1 LYS 400 HB2 -0.03 0.04 0.07 -0.04 1.87 1.90 2oibA1 LYS 400 HB3 -0.02 0.12 0.10 -0.04 1.79 1.95 2oibA1 LYS 400 HG2 -0.00 -0.06 -0.22 -0.04 1.46 1.14 2oibA1 LYS 400 HG3 0.00 -0.04 0.01 -0.04 1.46 1.39 2oibA1 LYS 400 HD2 -0.13 0.02 -0.01 -0.04 1.69 1.53 2oibA1 LYS 400 HD3 -0.06 0.06 -0.02 -0.04 1.68 1.62 2oibA1 LYS 400 HE2 -0.07 -0.09 -0.08 -0.04 2.99 2.72 2oibA1 LYS 400 HE3 -0.08 -0.05 -0.05 -0.04 2.99 2.77 2oibA1 GLU 401 H -0.01 0.28 -0.22 -0.55 8.60 8.11 2oibA1 GLU 401 HA 0.01 0.05 0.47 -0.75 4.29 4.07 2oibA1 GLU 401 HB2 -0.00 0.14 0.14 -0.04 2.09 2.33 2oibA1 GLU 401 HB3 0.00 0.00 -0.03 -0.04 1.99 1.92 2oibA1 GLU 401 HG2 -0.00 0.00 0.02 -0.04 2.34 2.32 2oibA1 GLU 401 HG3 -0.01 -0.01 0.03 -0.04 2.34 2.31 2oibA1 GLU 402 H 0.01 0.31 -0.20 -0.55 8.60 8.17 2oibA1 GLU 402 HA 0.03 0.07 0.46 -0.75 4.29 4.10 2oibA1 GLU 402 HB2 0.06 0.12 0.05 -0.04 2.09 2.29 2oibA1 GLU 402 HB3 0.09 -0.03 -0.03 -0.04 1.99 1.98 2oibA1 GLU 402 HG2 0.03 -0.03 -0.00 -0.04 2.34 2.30 2oibA1 GLU 402 HG3 0.02 0.14 0.02 -0.04 2.34 2.47 2oibA1 ILE 403 H 0.04 0.36 -0.40 -0.55 8.25 7.69 2oibA1 ILE 403 HA 0.02 0.19 0.41 -0.75 4.18 4.05 2oibA1 ILE 403 HB 0.06 0.10 0.06 -0.04 1.89 2.07 2oibA1 ILE 403 HG12 0.01 -0.13 -0.57 -0.04 1.49 0.75 2oibA1 ILE 403 HG13 0.06 0.06 -0.21 -0.04 1.21 1.08 2oibA1 ILE 403 HG23 -0.11 -0.02 -0.16 -0.04 0.93 0.60 2oibA1 ILE 403 HD13 -0.18 -0.02 -0.22 -0.04 0.88 0.41 2oibA1 GLU 404 H 0.04 0.48 -0.07 -0.55 8.60 8.51 2oibA1 GLU 404 HA 0.04 0.02 0.47 -0.75 4.29 4.06 2oibA1 GLU 404 HB2 0.02 0.02 0.17 -0.04 2.09 2.26 2oibA1 GLU 404 HB3 0.02 -0.05 -0.00 -0.04 1.99 1.91 2oibA1 GLU 404 HG2 0.05 -0.05 0.03 -0.04 2.34 2.33 2oibA1 GLU 404 HG3 0.07 0.14 0.06 -0.04 2.34 2.57 2oibA1 ASP 405 H 0.02 0.53 -0.22 -0.55 8.40 8.18 2oibA1 ASP 405 HA 0.01 0.08 0.70 -0.75 4.63 4.66 2oibA1 ASP 405 HB2 0.01 0.14 0.21 -0.04 2.71 3.03 2oibA1 ASP 405 HB3 0.01 -0.05 0.17 -0.04 2.70 2.79 2oibA1 GLU 406 H 0.01 0.36 -0.41 -0.55 8.60 8.01 2oibA1 GLU 406 HA 0.00 0.29 0.13 -0.75 4.29 3.96 2oibA1 GLU 406 HB2 -0.00 -0.05 0.19 -0.04 2.09 2.18 2oibA1 GLU 406 HB3 0.00 0.03 0.13 -0.04 1.99 2.10 2oibA1 GLU 406 HG2 0.00 -0.06 -0.05 -0.04 2.34 2.20 2oibA1 GLU 406 HG3 -0.00 -0.04 -0.02 -0.04 2.34 2.24 2oibA1 GLU 407 H 0.01 0.60 0.09 -0.55 8.60 8.75 2oibA1 GLU 407 HA -0.00 -0.03 0.62 -0.75 4.29 4.13 2oibA1 GLU 407 HB2 0.02 0.00 0.14 -0.04 2.09 2.21 2oibA1 GLU 407 HB3 0.01 -0.11 0.10 -0.04 1.99 1.94 2oibA1 GLU 407 HG2 0.01 -0.11 0.11 -0.04 2.34 2.30 2oibA1 GLU 407 HG3 0.01 0.61 0.31 -0.04 2.34 3.23 2oibA1 LYS 408 H 0.02 0.39 -0.04 -0.55 8.42 8.23 2oibA1 LYS 408 HA -0.03 0.15 0.77 -0.75 4.32 4.46 2oibA1 LYS 408 HB2 0.13 -0.02 -0.24 -0.04 1.87 1.71 2oibA1 LYS 408 HB3 -0.01 -0.01 0.02 -0.04 1.79 1.75 2oibA1 LYS 408 HG2 -0.03 0.15 -0.29 -0.04 1.46 1.25 2oibA1 LYS 408 HG3 0.05 -0.03 -0.24 -0.04 1.46 1.19 2oibA1 LYS 408 HD2 0.04 -0.00 -0.09 -0.04 1.69 1.60 2oibA1 LYS 408 HD3 -0.32 -0.01 -0.05 -0.04 1.68 1.27 2oibA1 LYS 408 HE2 -0.15 0.03 -0.04 -0.04 2.99 2.79 2oibA1 LYS 408 HE3 -0.09 0.01 -0.04 -0.04 2.99 2.83 2oibA1 THR 409 H -0.06 0.15 0.14 -0.55 8.28 7.96 2oibA1 THR 409 HA -0.06 0.28 0.84 -0.75 4.39 4.69 2oibA1 THR 409 HB -0.08 -0.13 0.13 -0.04 4.32 4.20 2oibA1 THR 409 HG23 -0.04 0.06 -0.11 -0.04 1.22 1.08 2oibA1 ILE 410 H -0.19 0.22 0.11 -0.55 8.25 7.85 2oibA1 ILE 410 HA -0.13 0.16 0.45 -0.75 4.18 3.90 2oibA1 ILE 410 HB -0.57 0.02 0.10 -0.04 1.89 1.41 2oibA1 ILE 410 HG12 -1.14 0.03 -0.02 -0.04 1.49 0.32 2oibA1 ILE 410 HG13 -0.32 0.02 -0.04 -0.04 1.21 0.83 2oibA1 ILE 410 HG23 -0.15 -0.01 -0.15 -0.04 0.93 0.58 2oibA1 ILE 410 HD13 -0.04 0.01 -0.04 -0.04 0.88 0.77 2oibA1 GLU 411 H -0.10 0.03 -0.21 -0.55 8.60 7.78 2oibA1 GLU 411 HA -0.09 0.10 0.31 -0.75 4.29 3.85 2oibA1 GLU 411 HB2 -0.08 -0.07 0.08 -0.04 2.09 1.97 2oibA1 GLU 411 HB3 -0.08 0.08 -0.09 -0.04 1.99 1.87 2oibA1 GLU 411 HG2 -0.07 0.01 0.00 -0.04 2.34 2.24 2oibA1 GLU 411 HG3 -0.08 0.08 0.03 -0.04 2.34 2.32 2oibA1 ASP 412 H -0.10 0.03 -0.34 -0.55 8.40 7.45 2oibA1 ASP 412 HA -0.15 0.06 0.43 -0.75 4.63 4.21 2oibA1 ASP 412 HB2 -0.26 0.20 0.10 -0.04 2.71 2.71 2oibA1 ASP 412 HB3 -0.39 0.05 0.02 -0.04 2.70 2.33 2oibA1 TYR 413 H 0.01 0.29 -0.51 -0.55 8.29 7.53 2oibA1 TYR 413 HA -0.04 0.18 0.65 -0.75 4.56 4.59 2oibA1 TYR 413 HB2 -0.08 0.01 0.03 -0.04 3.06 2.98 2oibA1 TYR 413 HB3 -0.03 -0.04 0.01 -0.04 2.98 2.88 2oibA1 TYR 413 HD2 -0.05 0.05 -0.06 -0.04 7.15 7.05 2oibA1 TYR 413 HE2 -0.03 -0.01 -0.08 -0.04 6.85 6.69 2oibA1 ILE 414 H -0.02 0.15 -0.16 -0.55 8.25 7.67 2oibA1 ILE 414 HA -0.00 0.04 0.28 -0.75 4.18 3.74 2oibA1 ILE 414 HB -0.08 0.03 0.03 -0.04 1.89 1.83 2oibA1 ILE 414 HG12 -0.12 -0.04 -0.08 -0.04 1.49 1.20 2oibA1 ILE 414 HG13 -0.08 0.19 0.00 -0.04 1.21 1.28 2oibA1 ILE 414 HG23 -0.15 0.05 -0.06 -0.04 0.93 0.72 2oibA1 ILE 414 HD13 -0.17 -0.04 -0.08 -0.04 0.88 0.55 2oibA1 ASP 415 H 0.03 0.62 0.42 -0.55 8.40 8.92 2oibA1 ASP 415 HA 0.03 0.11 0.51 -0.75 4.63 4.52 2oibA1 ASP 415 HB2 0.07 0.07 -0.23 -0.04 2.71 2.58 2oibA1 ASP 415 HB3 0.06 -0.11 -0.01 -0.04 2.70 2.61 2oibA1 LYS 416 H 0.01 0.18 0.22 -0.55 8.42 8.27 2oibA1 LYS 416 HA -0.02 0.13 0.55 -0.75 4.32 4.22 2oibA1 LYS 416 HB2 -0.00 -0.01 0.12 -0.04 1.87 1.93 2oibA1 LYS 416 HB3 -0.01 -0.05 0.12 -0.04 1.79 1.81 2oibA1 LYS 416 HG2 -0.03 -0.03 0.05 -0.04 1.46 1.42 2oibA1 LYS 416 HG3 -0.02 0.20 0.08 -0.04 1.46 1.67 2oibA1 LYS 416 HD2 -0.02 0.02 0.05 -0.04 1.69 1.70 2oibA1 LYS 416 HD3 -0.01 -0.06 0.04 -0.04 1.68 1.60 2oibA1 LYS 416 HE2 -0.03 -0.05 0.02 -0.04 2.99 2.89 2oibA1 LYS 416 HE3 -0.03 -0.05 0.03 -0.04 2.99 2.90 2oibA1 LYS 417 H 0.02 0.10 -0.28 -0.55 8.42 7.71 2oibA1 LYS 417 HA 0.01 0.11 0.49 -0.75 4.32 4.18 2oibA1 LYS 417 HB2 0.03 0.05 0.11 -0.04 1.87 2.03 2oibA1 LYS 417 HB3 0.02 -0.00 0.18 -0.04 1.79 1.95 2oibA1 LYS 417 HG2 0.01 -0.02 -0.04 -0.04 1.46 1.38 2oibA1 LYS 417 HG3 0.02 -0.03 0.05 -0.04 1.46 1.45 2oibA1 LYS 417 HD2 0.02 0.01 0.05 -0.04 1.69 1.73 2oibA1 LYS 417 HD3 0.02 -0.03 0.01 -0.04 1.68 1.64 2oibA1 LYS 417 HE2 0.03 0.10 -0.00 -0.04 2.99 3.07 2oibA1 LYS 417 HE3 0.02 -0.03 0.02 -0.04 2.99 2.96 2oibA1 MET 418 H 0.01 0.52 -0.65 -0.55 8.47 7.80 2oibA1 MET 418 HA 0.05 0.10 0.53 -0.75 4.52 4.44 2oibA1 MET 418 HB2 0.03 0.11 -0.06 -0.04 2.15 2.19 2oibA1 MET 418 HB3 0.11 -0.40 0.08 -0.04 2.03 1.78 2oibA1 MET 418 HG2 0.12 0.28 -0.03 -0.04 2.63 2.95 2oibA1 MET 418 HG3 0.08 0.01 -0.50 -0.04 2.56 2.11 2oibA1 MET 418 HE3 -0.01 0.09 0.01 -0.04 2.10 2.15 2oibA1 ASN 419 H 0.04 0.06 0.15 -0.55 8.53 8.22 2oibA1 ASN 419 HA -0.00 0.32 0.87 -0.75 4.76 5.19 2oibA1 ASN 419 HB2 0.00 0.02 0.17 -0.04 2.88 3.04 2oibA1 ASN 419 HB3 0.01 0.08 -0.03 -0.04 2.79 2.80 2oibA1 ASN 419 HD21 0.01 -0.01 -0.02 -0.04 7.03 6.96 2oibA1 ASN 419 HD22 0.00 0.03 0.01 -0.04 7.74 7.74 2oibA1 ASP 420 H 0.07 0.00 0.09 -0.55 8.40 8.02 2oibA1 ASP 420 HA 0.04 0.30 0.85 -0.75 4.63 5.06 2oibA1 ASP 420 HB2 0.11 0.05 0.21 -0.04 2.71 3.05 2oibA1 ASP 420 HB3 0.07 0.07 0.02 -0.04 2.70 2.82 2oibA1 ALA 421 H -0.05 0.23 -0.31 -0.55 8.40 7.72 2oibA1 ALA 421 HA -0.57 0.11 0.79 -0.75 4.34 3.91 2oibA1 ALA 421 HB3 -0.45 0.04 0.01 -0.04 1.41 0.98 2oibA1 ASP 422 H -0.16 0.22 0.09 -0.55 8.40 8.01 2oibA1 ASP 422 HA -0.11 0.14 0.55 -0.75 4.63 4.45 2oibA1 ASP 422 HB2 -0.03 -0.04 0.09 -0.04 2.71 2.70 2oibA1 ASP 422 HB3 -0.01 0.11 0.08 -0.04 2.70 2.83 2oibA1 SER 423 H -0.10 0.20 0.18 -0.55 8.46 8.19 2oibA1 SER 423 HA -0.15 0.11 0.32 -0.75 4.49 4.02 2oibA1 SER 423 HB2 -0.05 -0.02 0.13 -0.04 3.95 3.96 2oibA1 SER 423 HB3 -0.06 0.02 0.02 -0.04 3.93 3.87 2oibA1 THR 424 H -0.03 0.07 -0.23 -0.55 8.28 7.54 2oibA1 THR 424 HA 0.01 0.09 0.34 -0.75 4.39 4.06 2oibA1 THR 424 HB 0.03 -0.01 0.10 -0.04 4.32 4.39 2oibA1 THR 424 HG23 0.04 0.03 -0.08 -0.04 1.22 1.17 2oibA1 SER 425 H 0.06 0.12 -0.06 -0.55 8.46 8.04 2oibA1 SER 425 HA 0.17 0.12 0.48 -0.75 4.49 4.50 2oibA1 SER 425 HB2 0.45 0.04 0.04 -0.04 3.95 4.43 2oibA1 SER 425 HB3 0.24 0.12 0.13 -0.04 3.93 4.38 2oibA1 VAL 426 H -0.14 0.40 -0.21 -0.55 8.24 7.74 2oibA1 VAL 426 HA -0.03 0.06 0.44 -0.75 4.13 3.85 2oibA1 VAL 426 HB -0.28 0.05 0.00 -0.04 2.12 1.85 2oibA1 VAL 426 HG13 -0.19 0.00 -0.19 -0.04 0.97 0.55 2oibA1 VAL 426 HG23 -1.29 0.03 -0.11 -0.04 0.95 -0.45 2oibA1 GLU 427 H -0.02 0.59 -0.11 -0.55 8.60 8.52 2oibA1 GLU 427 HA 0.08 -0.01 0.51 -0.75 4.29 4.11 2oibA1 GLU 427 HB2 0.02 0.15 0.19 -0.04 2.09 2.41 2oibA1 GLU 427 HB3 0.05 -0.03 0.00 -0.04 1.99 1.96 2oibA1 GLU 427 HG2 -0.02 -0.07 0.04 -0.04 2.34 2.25 2oibA1 GLU 427 HG3 -0.05 0.01 0.05 -0.04 2.34 2.31 2oibA1 ALA 428 H 0.09 0.58 -0.06 -0.55 8.40 8.46 2oibA1 ALA 428 HA 0.08 0.00 0.51 -0.75 4.34 4.18 2oibA1 ALA 428 HB3 0.10 0.03 0.13 -0.04 1.41 1.63 2oibA1 MET 429 H 0.22 0.62 -0.13 -0.55 8.47 8.63 2oibA1 MET 429 HA 0.10 0.03 0.50 -0.75 4.52 4.40 2oibA1 MET 429 HB2 0.32 0.05 0.10 -0.04 2.15 2.58 2oibA1 MET 429 HB3 0.36 0.08 0.10 -0.04 2.03 2.54 2oibA1 MET 429 HG2 0.07 -0.05 -0.13 -0.04 2.63 2.47 2oibA1 MET 429 HG3 0.05 -0.03 0.04 -0.04 2.56 2.57 2oibA1 MET 429 HE3 -0.29 -0.00 -0.08 -0.04 2.10 1.69 2oibA1 TYR 430 H 0.22 0.63 -0.08 -0.55 8.29 8.51 2oibA1 TYR 430 HA 0.01 0.01 0.39 -0.75 4.56 4.21 2oibA1 TYR 430 HB2 0.01 0.04 0.09 -0.04 3.06 3.16 2oibA1 TYR 430 HB3 0.01 0.08 0.15 -0.04 2.98 3.18 2oibA1 TYR 430 HD2 -0.01 0.04 -0.10 -0.04 7.15 7.04 2oibA1 TYR 430 HE2 -0.04 0.02 -0.09 -0.04 6.85 6.70 2oibA1 SER 431 H 0.11 0.54 -0.30 -0.55 8.46 8.26 2oibA1 SER 431 HA -0.07 -0.01 0.41 -0.75 4.49 4.07 2oibA1 SER 431 HB2 0.08 0.01 0.09 -0.04 3.95 4.09 2oibA1 SER 431 HB3 0.05 0.18 0.14 -0.04 3.93 4.25 2oibA1 VAL 432 H 0.00 0.43 -0.22 -0.55 8.24 7.90 2oibA1 VAL 432 HA -0.00 0.00 0.51 -0.75 4.13 3.88 2oibA1 VAL 432 HB 0.01 0.16 0.18 -0.04 2.12 2.43 2oibA1 VAL 432 HG13 0.06 -0.02 -0.08 -0.04 0.97 0.89 2oibA1 VAL 432 HG23 0.04 0.05 -0.01 -0.04 0.95 1.00 2oibA1 ALA 433 H -0.11 0.60 -0.06 -0.55 8.40 8.28 2oibA1 ALA 433 HA -0.16 -0.05 0.37 -0.75 4.34 3.75 2oibA1 ALA 433 HB3 -0.21 0.04 0.07 -0.04 1.41 1.27 2oibA1 SER 434 H -0.40 0.65 -0.18 -0.55 8.46 7.98 2oibA1 SER 434 HA -0.28 0.00 0.37 -0.75 4.49 3.82 2oibA1 SER 434 HB2 -0.79 0.01 0.06 -0.04 3.95 3.19 2oibA1 SER 434 HB3 -0.26 0.07 0.11 -0.04 3.93 3.80 2oibA1 GLN 435 H -0.09 0.50 -0.12 -0.55 8.47 8.22 2oibA1 GLN 435 HA 0.03 0.01 0.51 -0.75 4.36 4.16 2oibA1 GLN 435 HB2 -0.01 0.12 0.21 -0.04 2.15 2.44 2oibA1 GLN 435 HB3 0.02 -0.04 0.05 -0.04 2.02 2.01 2oibA1 GLN 435 HG2 0.03 -0.04 0.06 -0.04 2.40 2.40 2oibA1 GLN 435 HG3 -0.01 0.04 0.10 -0.04 2.39 2.48 2oibA1 GLN 435 HE21 0.02 -0.10 -0.13 -0.04 6.97 6.72 2oibA1 GLN 435 HE22 -0.00 0.34 -0.17 -0.04 7.69 7.81 2oibA1 CYS 436 H -0.05 0.60 -0.10 -0.55 8.50 8.41 2oibA1 CYS 436 HA 0.04 -0.01 0.40 -0.75 4.58 4.26 2oibA1 CYS 436 HB2 -0.09 0.14 0.16 -0.04 2.97 3.14 2oibA1 CYS 436 HB3 -0.02 0.05 0.01 -0.04 2.97 2.97 2oibA1 LEU 437 H -0.12 0.31 -0.54 -0.55 8.37 7.48 2oibA1 LEU 437 HA -0.51 0.07 0.45 -0.75 4.35 3.61 2oibA1 LEU 437 HB2 -0.20 0.09 0.10 -0.04 1.64 1.59 2oibA1 LEU 437 HB3 -0.24 -0.11 0.13 -0.04 1.64 1.38 2oibA1 LEU 437 HG -0.33 0.03 -0.06 -0.04 1.64 1.23 2oibA1 LEU 437 HD13 -0.22 -0.02 -0.18 -0.04 0.93 0.47 2oibA1 LEU 437 HD23 -0.88 -0.03 -0.08 -0.04 0.89 -0.14 2oibA1 HIS 438 H 0.14 0.40 -0.52 -0.55 8.41 7.88 2oibA1 HIS 438 HA 0.05 -0.04 0.50 -0.75 4.63 4.39 2oibA1 HIS 438 HB2 0.02 0.22 0.06 -0.04 3.26 3.53 2oibA1 HIS 438 HB3 0.05 0.01 -0.08 -0.04 3.20 3.14 2oibA1 HIS 438 HD2 0.01 0.07 0.00 -0.04 6.97 7.01 2oibA1 HIS 438 HE1 0.02 -0.03 0.02 -0.04 7.75 7.71 2oibA1 GLU 439 H -0.03 0.10 0.19 -0.55 8.60 8.31 2oibA1 GLU 439 HA 0.14 0.11 0.34 -0.75 4.29 4.13 2oibA1 GLU 439 HB2 0.02 0.04 0.17 -0.04 2.09 2.28 2oibA1 GLU 439 HB3 0.06 -0.04 0.03 -0.04 1.99 2.00 2oibA1 GLU 439 HG2 0.01 -0.02 0.02 -0.04 2.34 2.32 2oibA1 GLU 439 HG3 0.00 -0.06 0.12 -0.04 2.34 2.37 2oibA1 LYS 440 H 0.59 0.06 -0.25 -0.55 8.42 8.27 2oibA1 LYS 440 HA 0.06 0.12 0.87 -0.75 4.32 4.61 2oibA1 LYS 440 HB2 0.03 0.02 0.08 -0.04 1.87 1.96 2oibA1 LYS 440 HB3 0.01 -0.06 -0.01 -0.04 1.79 1.69 2oibA1 LYS 440 HG2 0.16 -0.01 -0.03 -0.04 1.46 1.54 2oibA1 LYS 440 HG3 0.07 0.03 -0.01 -0.04 1.46 1.50 2oibA1 LYS 440 HD2 0.06 0.06 -0.31 -0.04 1.69 1.46 2oibA1 LYS 440 HD3 0.04 0.03 -0.07 -0.04 1.68 1.65 2oibA1 LYS 440 HE2 0.02 -0.00 0.00 -0.04 2.99 2.97 2oibA1 LYS 440 HE3 0.02 -0.08 0.09 -0.04 2.99 2.98 2oibA1 LYS 441 H 0.02 0.15 0.14 -0.55 8.42 8.18 2oibA1 LYS 441 HA 0.05 0.20 0.17 -0.75 4.32 3.98 2oibA1 LYS 441 HB2 0.01 -0.03 0.01 -0.04 1.87 1.82 2oibA1 LYS 441 HB3 0.01 -0.01 0.06 -0.04 1.79 1.82 2oibA1 LYS 441 HG2 -0.00 -0.04 0.11 -0.04 1.46 1.49 2oibA1 LYS 441 HG3 -0.01 0.03 -0.04 -0.04 1.46 1.41 2oibA1 LYS 441 HD2 -0.01 -0.01 -0.05 -0.04 1.69 1.59 2oibA1 LYS 441 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.57 2oibA1 LYS 441 HE2 -0.01 0.04 -0.02 -0.04 2.99 2.96 2oibA1 LYS 441 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 2oibA1 ASN 442 H -0.03 0.03 -0.28 -0.55 8.53 7.70 2oibA1 ASN 442 HA -0.02 0.16 0.51 -0.75 4.76 4.64 2oibA1 ASN 442 HB2 -0.04 -0.02 0.01 -0.04 2.88 2.78 2oibA1 ASN 442 HB3 -0.03 0.04 0.09 -0.04 2.79 2.85 2oibA1 ASN 442 HD21 -0.01 0.02 -0.01 -0.04 7.03 6.98 2oibA1 ASN 442 HD22 -0.02 0.01 -0.01 -0.04 7.74 7.69 2oibA1 LYS 443 H -0.14 0.40 -0.26 -0.55 8.42 7.87 2oibA1 LYS 443 HA -0.14 0.14 0.72 -0.75 4.32 4.28 2oibA1 LYS 443 HB2 -1.04 0.07 0.03 -0.04 1.87 0.90 2oibA1 LYS 443 HB3 -0.54 -0.01 0.10 -0.04 1.79 1.30 2oibA1 LYS 443 HG2 -0.23 -0.13 -0.11 -0.04 1.46 0.95 2oibA1 LYS 443 HG3 -0.42 -0.04 -0.01 -0.04 1.46 0.95 2oibA1 LYS 443 HD2 -0.12 0.01 -0.00 -0.04 1.69 1.53 2oibA1 LYS 443 HD3 -0.12 0.11 -0.12 -0.04 1.68 1.52 2oibA1 LYS 443 HE2 -0.04 0.01 -0.05 -0.04 2.99 2.87 2oibA1 LYS 443 HE3 -0.06 -0.05 -0.09 -0.04 2.99 2.74 2oibA1 ARG 444 H -0.04 0.11 -0.26 -0.55 8.46 7.73 2oibA1 ARG 444 HA 0.04 0.24 0.56 -0.75 4.34 4.43 2oibA1 ARG 444 HB2 0.05 0.01 0.08 -0.04 1.90 1.99 2oibA1 ARG 444 HB3 0.07 0.05 0.06 -0.04 1.80 1.95 2oibA1 ARG 444 HG2 0.14 0.13 0.02 -0.04 1.67 1.93 2oibA1 ARG 444 HG3 0.10 -0.07 -0.05 -0.04 1.67 1.61 2oibA1 ARG 444 HD2 0.11 -0.12 0.08 -0.04 3.22 3.26 2oibA1 ARG 444 HD3 0.19 0.04 0.11 -0.04 3.22 3.52 2oibA1 PRO 445 HA 0.02 0.04 0.60 -0.51 4.44 4.59 2oibA1 PRO 445 HB2 0.04 -0.01 -0.02 -0.04 2.28 2.24 2oibA1 PRO 445 HB3 0.03 0.02 0.06 -0.04 2.02 2.09 2oibA1 PRO 445 HG2 0.05 -0.01 -0.04 -0.04 2.03 1.99 2oibA1 PRO 445 HG3 0.03 0.04 -0.03 -0.04 2.03 2.03 2oibA1 PRO 445 HD2 0.05 0.20 -0.11 -0.04 3.68 3.78 2oibA1 PRO 445 HD3 0.03 0.16 0.05 -0.04 3.65 3.85 2oibA1 ASP 446 H 0.02 0.07 0.14 -0.55 8.40 8.08 2oibA1 ASP 446 HA 0.05 0.22 0.70 -0.75 4.63 4.84 2oibA1 ASP 446 HB2 0.04 -0.07 0.17 -0.04 2.71 2.80 2oibA1 ASP 446 HB3 0.02 0.15 0.12 -0.04 2.70 2.94 2oibA1 ILE 447 H 0.10 0.21 0.12 -0.55 8.25 8.13 2oibA1 ILE 447 HA -0.00 0.11 0.29 -0.75 4.18 3.82 2oibA1 ILE 447 HB 0.02 0.04 0.06 -0.04 1.89 1.97 2oibA1 ILE 447 HG12 -0.26 0.00 -0.16 -0.04 1.49 1.03 2oibA1 ILE 447 HG13 -0.13 -0.00 -0.00 -0.04 1.21 1.03 2oibA1 ILE 447 HG23 0.02 0.03 0.01 -0.04 0.93 0.95 2oibA1 ILE 447 HD13 -0.29 -0.00 0.03 -0.04 0.88 0.57 2oibA1 LYS 448 H 0.02 0.09 -0.16 -0.55 8.42 7.81 2oibA1 LYS 448 HA -0.01 0.12 0.46 -0.75 4.32 4.13 2oibA1 LYS 448 HB2 0.00 0.02 0.09 -0.04 1.87 1.95 2oibA1 LYS 448 HB3 0.01 -0.01 0.01 -0.04 1.79 1.76 2oibA1 LYS 448 HG2 0.00 0.04 -0.02 -0.04 1.46 1.44 2oibA1 LYS 448 HG3 0.00 -0.01 -0.02 -0.04 1.46 1.39 2oibA1 LYS 448 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.63 2oibA1 LYS 448 HD3 -0.00 0.05 0.01 -0.04 1.68 1.69 2oibA1 LYS 448 HE2 0.01 0.03 -0.00 -0.04 2.99 2.98 2oibA1 LYS 448 HE3 0.00 -0.04 0.02 -0.04 2.99 2.93 2oibA1 LYS 449 H 0.02 0.12 -0.22 -0.55 8.42 7.78 2oibA1 LYS 449 HA 0.02 0.06 0.45 -0.75 4.32 4.09 2oibA1 LYS 449 HB2 0.02 -0.03 0.10 -0.04 1.87 1.92 2oibA1 LYS 449 HB3 0.02 0.11 0.11 -0.04 1.79 1.99 2oibA1 LYS 449 HG2 0.02 0.04 0.01 -0.04 1.46 1.49 2oibA1 LYS 449 HG3 0.02 0.04 -0.14 -0.04 1.46 1.34 2oibA1 LYS 449 HD2 0.02 0.04 0.00 -0.04 1.69 1.71 2oibA1 LYS 449 HD3 0.02 -0.07 0.11 -0.04 1.68 1.70 2oibA1 LYS 449 HE2 0.01 -0.04 0.01 -0.04 2.99 2.93 2oibA1 LYS 449 HE3 0.01 0.03 0.01 -0.04 2.99 3.00 2oibA1 VAL 450 H 0.03 0.38 -0.22 -0.55 8.24 7.87 2oibA1 VAL 450 HA 0.06 0.04 0.39 -0.75 4.13 3.87 2oibA1 VAL 450 HB 0.02 0.03 0.10 -0.04 2.12 2.22 2oibA1 VAL 450 HG13 0.18 -0.00 -0.14 -0.04 0.97 0.96 2oibA1 VAL 450 HG23 0.09 0.04 -0.10 -0.04 0.95 0.93 2oibA1 GLN 451 H -0.00 0.64 -0.13 -0.55 8.47 8.44 2oibA1 GLN 451 HA 0.00 0.01 0.40 -0.75 4.36 4.02 2oibA1 GLN 451 HB2 -0.03 0.13 0.13 -0.04 2.15 2.34 2oibA1 GLN 451 HB3 -0.00 0.11 0.15 -0.04 2.02 2.24 2oibA1 GLN 451 HG2 0.00 -0.02 -0.10 -0.04 2.40 2.24 2oibA1 GLN 451 HG3 -0.02 -0.02 -0.02 -0.04 2.39 2.29 2oibA1 GLN 451 HE21 0.01 0.01 0.01 -0.04 6.97 6.95 2oibA1 GLN 451 HE22 0.00 -0.00 -0.02 -0.04 7.69 7.63 2oibA1 GLN 452 H 0.01 0.52 -0.13 -0.55 8.47 8.32 2oibA1 GLN 452 HA 0.02 0.01 0.41 -0.75 4.36 4.05 2oibA1 GLN 452 HB2 0.02 0.10 0.19 -0.04 2.15 2.42 2oibA1 GLN 452 HB3 0.02 -0.04 -0.00 -0.04 2.02 1.95 2oibA1 GLN 452 HG2 0.01 -0.04 0.03 -0.04 2.40 2.37 2oibA1 GLN 452 HG3 0.01 0.15 0.08 -0.04 2.39 2.59 2oibA1 GLN 452 HE21 0.01 -0.02 -0.05 -0.04 6.97 6.87 2oibA1 GLN 452 HE22 0.01 0.00 -0.04 -0.04 7.69 7.62 2oibA1 LEU 453 H 0.03 0.64 -0.09 -0.55 8.37 8.40 2oibA1 LEU 453 HA 0.03 -0.00 0.44 -0.75 4.35 4.07 2oibA1 LEU 453 HB2 0.04 0.11 0.16 -0.04 1.64 1.91 2oibA1 LEU 453 HB3 0.04 -0.02 0.01 -0.04 1.64 1.63 2oibA1 LEU 453 HG 0.03 0.07 0.07 -0.04 1.64 1.76 2oibA1 LEU 453 HD13 0.03 -0.02 -0.08 -0.04 0.93 0.82 2oibA1 LEU 453 HD23 0.03 -0.02 -0.00 -0.04 0.89 0.86 2oibA1 LEU 454 H 0.04 0.55 -0.19 -0.55 8.37 8.23 2oibA1 LEU 454 HA 0.04 0.03 0.49 -0.75 4.35 4.16 2oibA1 LEU 454 HB2 0.04 0.12 0.10 -0.04 1.64 1.86 2oibA1 LEU 454 HB3 0.02 -0.05 -0.01 -0.04 1.64 1.56 2oibA1 LEU 454 HG 0.09 0.13 0.03 -0.04 1.64 1.85 2oibA1 LEU 454 HD13 0.20 -0.03 -0.18 -0.04 0.93 0.88 2oibA1 LEU 454 HD23 0.04 -0.02 -0.03 -0.04 0.89 0.85 2oibA1 GLN 455 H 0.02 0.42 -0.23 -0.55 8.47 8.14 2oibA1 GLN 455 HA 0.01 0.02 0.57 -0.75 4.36 4.21 2oibA1 GLN 455 HB2 0.02 0.17 0.24 -0.04 2.15 2.54 2oibA1 GLN 455 HB3 0.02 -0.06 -0.01 -0.04 2.02 1.93 2oibA1 GLN 455 HG2 0.01 0.17 0.05 -0.04 2.40 2.59 2oibA1 GLN 455 HG3 0.01 -0.06 -0.01 -0.04 2.39 2.30 2oibA1 GLN 455 HE21 0.01 -0.03 0.02 -0.04 6.97 6.93 2oibA1 GLN 455 HE22 0.01 0.01 0.01 -0.04 7.69 7.69 2oibA1 GLU 456 H 0.03 0.52 -0.07 -0.55 8.60 8.53 2oibA1 GLU 456 HA 0.03 0.03 0.36 -0.75 4.29 3.95 2oibA1 GLU 456 HB2 0.03 0.08 0.09 -0.04 2.09 2.26 2oibA1 GLU 456 HB3 0.03 -0.05 0.03 -0.04 1.99 1.96 2oibA1 GLU 456 HG2 0.02 -0.05 0.00 -0.04 2.34 2.27 2oibA1 GLU 456 HG3 0.02 0.26 0.08 -0.04 2.34 2.67 2oibA1 MET 457 H 0.04 0.37 -0.31 -0.55 8.47 8.03 2oibA1 MET 457 HA 0.07 -0.02 0.47 -0.75 4.52 4.29 2oibA1 MET 457 HB2 0.08 0.00 0.04 -0.04 2.15 2.23 2oibA1 MET 457 HB3 0.05 0.15 0.08 -0.04 2.03 2.27 2oibA1 MET 457 HG2 0.12 -0.01 -0.28 -0.04 2.63 2.43 2oibA1 MET 457 HG3 0.18 -0.08 0.09 -0.04 2.56 2.70 2oibA1 MET 457 HE3 -0.05 0.00 0.01 -0.04 2.10 2.02 2oibA1 THR 458 H 0.03 0.29 -0.56 -0.55 8.28 7.50 2oibA1 THR 458 HA 0.06 0.04 0.41 -0.75 4.39 4.14 2oibA1 THR 458 HB 0.01 0.21 0.15 -0.04 4.32 4.66 2oibA1 THR 458 HG23 0.03 -0.03 0.04 -0.04 1.22 1.21