============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. HIS 12 0.900 -25.317 35.747 26.290 -99.200 -91.000 TYR 17 0.840 -44.313 41.604 28.322 -99.200 -91.000 PHE 20 1.000 -37.950 36.844 20.019 -99.200 -91.000 HIS 24 0.900 -36.484 46.727 25.744 -99.200 -91.000 TYR 39 0.840 -10.638 32.739 41.774 -99.200 -91.000 TYR 49 0.840 -2.173 19.802 45.199 -99.200 -91.000 PHE 51 1.000 -3.140 20.474 38.772 -99.200 -91.000 HIS 53 0.900 -2.937 29.420 33.797 -99.200 -91.000 PHE 57 1.000 -8.747 25.632 30.614 -99.200 -91.000 TYR 69 0.840 -19.376 23.611 47.806 -99.200 -91.000 TYR 72 0.840 -28.051 30.105 51.665 -99.200 -91.000 TYR 91 0.840 -9.878 14.875 40.003 -99.200 -91.000 PHE 106 1.000 -15.661 27.817 50.176 -99.200 -91.000 PHE 113 1.000 -23.346 34.041 42.853 -99.200 -91.000 HIS 116 0.900 -13.204 41.533 44.402 -99.200 -91.000 PHE 130 1.000 -32.422 44.324 43.036 -99.200 -91.000 PHE 144 1.000 -39.643 39.767 33.094 -99.200 -91.000 TYR 145 0.840 -37.979 40.346 41.104 -99.200 -91.000 HIS 147 0.900 -43.229 32.966 35.941 -99.200 -91.000 TYR 157 0.840 -20.501 25.959 38.873 -99.200 -91.000 TYR 172 0.840 -38.289 43.362 46.570 -99.200 -91.000 PHE 187 1.000 -38.601 39.822 46.178 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dxmB1 GLY 154 HA2 0.51 -0.13 0.29 -0.51 4.01 4.16 3dxmB1 GLY 154 HA3 0.33 0.04 0.25 -0.51 4.01 4.11 3dxmB1 VAL 155 H -0.36 -0.04 0.14 -0.55 8.24 7.42 3dxmB1 VAL 155 HA -0.20 0.05 0.33 -0.75 4.13 3.55 3dxmB1 VAL 155 HB -0.07 -0.05 0.09 -0.04 2.12 2.05 3dxmB1 VAL 155 HG13 -0.12 -0.02 -0.13 -0.04 0.97 0.65 3dxmB1 VAL 155 HG23 -0.56 0.00 0.05 -0.04 0.95 0.40 3dxmB1 VAL 156 H -0.06 0.22 0.13 -0.55 8.24 7.98 3dxmB1 VAL 156 HA 0.01 0.15 1.15 -0.75 4.13 4.69 3dxmB1 VAL 156 HB -0.02 -0.13 0.22 -0.04 2.12 2.15 3dxmB1 VAL 156 HG13 0.01 -0.04 -0.18 -0.04 0.97 0.72 3dxmB1 VAL 156 HG23 0.01 0.06 -0.08 -0.04 0.95 0.91 3dxmB1 VAL 157 H 0.01 0.09 0.08 -0.55 8.24 7.87 3dxmB1 VAL 157 HA 0.01 0.02 0.67 -0.75 4.13 4.07 3dxmB1 VAL 157 HB 0.02 -0.00 0.11 -0.04 2.12 2.21 3dxmB1 VAL 157 HG13 0.01 -0.03 -0.09 -0.04 0.97 0.82 3dxmB1 VAL 157 HG23 0.02 -0.01 0.03 -0.04 0.95 0.95 3dxmB1 ASP 158 H 0.03 1.06 0.69 -0.55 8.40 9.63 3dxmB1 ASP 158 HA 0.01 0.28 1.09 -0.75 4.63 5.26 3dxmB1 ASP 158 HB2 0.03 0.17 0.02 -0.04 2.71 2.88 3dxmB1 ASP 158 HB3 0.08 -0.11 0.21 -0.04 2.70 2.83 3dxmB1 SER 159 H -0.00 0.61 0.36 -0.55 8.46 8.88 3dxmB1 SER 159 HA -0.05 0.15 1.05 -0.75 4.49 4.89 3dxmB1 SER 159 HB2 -0.03 0.01 -0.10 -0.04 3.95 3.79 3dxmB1 SER 159 HB3 -0.01 0.13 -0.03 -0.04 3.93 3.98 3dxmB1 GLY 160 H -0.05 0.62 0.29 -0.55 8.43 8.75 3dxmB1 GLY 160 HA2 -0.02 0.10 0.97 -0.51 4.01 4.56 3dxmB1 GLY 160 HA3 -0.01 0.03 0.45 -0.51 4.01 3.98 3dxmB1 ASP 161 H 0.00 0.24 0.19 -0.55 8.40 8.29 3dxmB1 ASP 161 HA 0.03 -0.02 0.60 -0.75 4.63 4.49 3dxmB1 ASP 161 HB2 0.02 0.05 0.11 -0.04 2.71 2.85 3dxmB1 ASP 161 HB3 0.04 0.06 0.17 -0.04 2.70 2.93 3dxmB1 GLY 162 H -0.01 -0.09 -0.47 -0.55 8.43 7.30 3dxmB1 GLY 162 HA2 -0.00 0.24 0.93 -0.51 4.01 4.67 3dxmB1 GLY 162 HA3 -0.01 0.05 0.26 -0.51 4.01 3.80 3dxmB1 VAL 163 H -0.06 0.06 0.14 -0.55 8.24 7.82 3dxmB1 VAL 163 HA -0.09 0.19 0.56 -0.75 4.13 4.04 3dxmB1 VAL 163 HB -0.09 0.03 -0.28 -0.04 2.12 1.74 3dxmB1 VAL 163 HG13 -0.33 -0.01 -0.20 -0.04 0.97 0.39 3dxmB1 VAL 163 HG23 -0.16 0.02 0.13 -0.04 0.95 0.90 3dxmB1 THR 164 H -0.18 0.44 0.31 -0.55 8.28 8.30 3dxmB1 THR 164 HA -0.13 0.19 1.29 -0.75 4.39 4.98 3dxmB1 THR 164 HB -0.09 -0.15 0.24 -0.04 4.32 4.28 3dxmB1 THR 164 HG23 -0.05 0.01 -0.02 -0.04 1.22 1.12 3dxmB1 HIS 165 H -0.01 1.36 0.60 -0.55 8.41 9.82 3dxmB1 HIS 165 HA -0.03 0.18 1.03 -0.75 4.63 5.05 3dxmB1 HIS 165 HB2 -0.02 -0.00 0.11 -0.04 3.26 3.30 3dxmB1 HIS 165 HB3 -0.03 0.02 -0.04 -0.04 3.20 3.10 3dxmB1 HIS 165 HD2 -0.02 0.03 0.02 -0.04 6.97 6.95 3dxmB1 HIS 165 HE1 -0.01 -0.04 -0.11 -0.04 7.75 7.55 3dxmB1 ILE 166 H 0.06 0.64 0.23 -0.55 8.25 8.63 3dxmB1 ILE 166 HA -0.00 0.10 0.84 -0.75 4.18 4.37 3dxmB1 ILE 166 HB -0.01 -0.00 0.21 -0.04 1.89 2.05 3dxmB1 ILE 166 HG12 0.00 0.02 -0.03 -0.04 1.49 1.45 3dxmB1 ILE 166 HG13 0.01 -0.09 -0.26 -0.04 1.21 0.82 3dxmB1 ILE 166 HG23 -0.04 0.01 -0.05 -0.04 0.93 0.81 3dxmB1 ILE 166 HD13 0.01 -0.00 -0.10 -0.04 0.88 0.75 3dxmB1 CYS 167 H -0.04 0.30 -0.10 -0.55 8.50 8.11 3dxmB1 CYS 167 HA -0.11 0.25 0.90 -0.75 4.58 4.86 3dxmB1 CYS 167 HB2 -0.10 0.04 0.07 -0.04 2.97 2.94 3dxmB1 CYS 167 HB3 -0.14 0.02 -0.06 -0.04 2.97 2.75 3dxmB1 PRO 168 HA -0.32 0.01 0.55 -0.51 4.44 4.17 3dxmB1 PRO 168 HB2 -0.17 0.03 0.06 -0.04 2.28 2.16 3dxmB1 PRO 168 HB3 -0.44 -0.02 0.05 -0.04 2.02 1.57 3dxmB1 PRO 168 HG2 -0.16 0.37 0.18 -0.04 2.03 2.38 3dxmB1 PRO 168 HG3 -0.25 -0.10 -0.01 -0.04 2.03 1.63 3dxmB1 PRO 168 HD2 -0.15 0.08 0.06 -0.04 3.68 3.63 3dxmB1 PRO 168 HD3 -0.12 0.47 0.44 -0.04 3.65 4.40 3dxmB1 VAL 169 H -0.01 0.23 0.01 -0.55 8.24 7.91 3dxmB1 VAL 169 HA -0.01 0.06 0.92 -0.75 4.13 4.35 3dxmB1 VAL 169 HB 0.03 0.20 -0.12 -0.04 2.12 2.18 3dxmB1 VAL 169 HG13 0.03 -0.06 -0.51 -0.04 0.97 0.38 3dxmB1 VAL 169 HG23 -0.14 -0.06 -0.42 -0.04 0.95 0.29 3dxmB1 TYR 170 H 0.18 0.98 0.31 -0.55 8.29 9.21 3dxmB1 TYR 170 HA 0.07 0.18 0.87 -0.75 4.56 4.92 3dxmB1 TYR 170 HB2 0.08 0.01 -0.10 -0.04 3.06 3.01 3dxmB1 TYR 170 HB3 0.06 -0.05 -0.00 -0.04 2.98 2.95 3dxmB1 TYR 170 HD2 -0.03 0.07 0.02 -0.04 7.15 7.17 3dxmB1 TYR 170 HE2 -0.11 0.01 -0.01 -0.04 6.85 6.70 3dxmB1 GLU 171 H -0.35 0.13 0.09 -0.55 8.60 7.93 3dxmB1 GLU 171 HA -0.13 0.08 0.30 -0.75 4.29 3.78 3dxmB1 GLU 171 HB2 -0.14 -0.02 0.15 -0.04 2.09 2.03 3dxmB1 GLU 171 HB3 -0.24 0.03 0.11 -0.04 1.99 1.84 3dxmB1 GLU 171 HG2 -1.02 -0.13 -0.21 -0.04 2.34 0.94 3dxmB1 GLU 171 HG3 -0.30 -0.01 -0.10 -0.04 2.34 1.88 3dxmB1 GLY 172 H -0.04 -0.05 0.22 -0.55 8.43 8.03 3dxmB1 GLY 172 HA2 0.04 -0.04 0.45 -0.51 4.01 3.96 3dxmB1 GLY 172 HA3 0.08 -0.09 0.41 -0.51 4.01 3.90 3dxmB1 PHE 173 H 0.17 0.87 0.10 -0.55 8.34 8.92 3dxmB1 PHE 173 HA 0.02 0.16 0.34 -0.75 4.62 4.39 3dxmB1 PHE 173 HB2 0.02 -0.04 -0.24 -0.04 3.15 2.84 3dxmB1 PHE 173 HB3 0.03 0.02 -0.02 -0.04 3.06 3.06 3dxmB1 PHE 173 HD2 0.02 0.11 0.00 -0.04 7.28 7.37 3dxmB1 PHE 173 HE2 0.00 0.00 0.00 -0.04 7.38 7.35 3dxmB1 PHE 173 HZ -0.00 -0.02 -0.01 -0.04 7.32 7.25 3dxmB1 SER 174 H -2.19 0.07 0.10 -0.55 8.46 5.89 3dxmB1 SER 174 HA -0.23 0.22 0.75 -0.75 4.49 4.47 3dxmB1 SER 174 HB2 -0.33 0.06 -0.04 -0.04 3.95 3.60 3dxmB1 SER 174 HB3 -0.50 0.01 -0.03 -0.04 3.93 3.36 3dxmB1 LEU 175 H -0.19 0.59 0.14 -0.55 8.37 8.36 3dxmB1 LEU 175 HA -0.09 0.10 0.86 -0.75 4.35 4.47 3dxmB1 LEU 175 HB2 -0.77 0.07 0.06 -0.04 1.64 0.96 3dxmB1 LEU 175 HB3 -0.11 -0.05 -0.03 -0.04 1.64 1.42 3dxmB1 LEU 175 HG -0.19 0.17 0.07 -0.04 1.64 1.65 3dxmB1 LEU 175 HD13 -0.19 0.01 -0.03 -0.04 0.93 0.68 3dxmB1 LEU 175 HD23 0.05 -0.08 -0.26 -0.04 0.89 0.55 3dxmB1 PRO 176 HA -0.09 0.03 0.34 -0.51 4.44 4.22 3dxmB1 PRO 176 HB2 0.03 -0.04 0.07 -0.04 2.28 2.31 3dxmB1 PRO 176 HB3 -0.01 0.02 0.05 -0.04 2.02 2.04 3dxmB1 PRO 176 HG2 0.04 0.03 0.05 -0.04 2.03 2.10 3dxmB1 PRO 176 HG3 -0.02 0.03 0.02 -0.04 2.03 2.02 3dxmB1 PRO 176 HD2 0.03 0.09 0.17 -0.04 3.68 3.93 3dxmB1 PRO 176 HD3 -0.04 0.18 -0.07 -0.04 3.65 3.68 3dxmB1 HIS 177 H 0.01 0.05 -0.19 -0.55 8.41 7.73 3dxmB1 HIS 177 HA -0.01 0.01 0.54 -0.75 4.63 4.41 3dxmB1 HIS 177 HB2 -0.01 0.02 0.06 -0.04 3.26 3.29 3dxmB1 HIS 177 HB3 -0.00 -0.04 0.09 -0.04 3.20 3.21 3dxmB1 HIS 177 HD2 0.01 -0.03 0.02 -0.04 6.97 6.93 3dxmB1 HIS 177 HE1 -0.03 -0.02 -0.04 -0.04 7.75 7.61 3dxmB1 LEU 178 H 0.02 0.08 0.24 -0.55 8.37 8.16 3dxmB1 LEU 178 HA -0.01 -0.03 0.32 -0.75 4.35 3.87 3dxmB1 LEU 178 HB2 -0.23 0.59 0.69 -0.04 1.64 2.64 3dxmB1 LEU 178 HB3 -0.10 -0.05 0.27 -0.04 1.64 1.72 3dxmB1 LEU 178 HG 0.19 -0.11 -0.30 -0.04 1.64 1.37 3dxmB1 LEU 178 HD13 0.02 -0.02 0.02 -0.04 0.93 0.91 3dxmB1 LEU 178 HD23 0.01 0.04 -0.00 -0.04 0.89 0.90 3dxmB1 THR 179 H -0.06 0.40 0.10 -0.55 8.28 8.17 3dxmB1 THR 179 HA -0.08 0.29 1.06 -0.75 4.39 4.91 3dxmB1 THR 179 HB -0.08 0.12 0.25 -0.04 4.32 4.57 3dxmB1 THR 179 HG23 -0.11 -0.05 -0.20 -0.04 1.22 0.83 3dxmB1 ARG 180 H -0.02 0.40 0.26 -0.55 8.46 8.54 3dxmB1 ARG 180 HA 0.02 0.18 0.99 -0.75 4.34 4.77 3dxmB1 ARG 180 HB2 0.01 -0.00 -0.00 -0.04 1.90 1.86 3dxmB1 ARG 180 HB3 0.01 -0.00 0.05 -0.04 1.80 1.81 3dxmB1 ARG 180 HG2 0.00 0.05 -0.15 -0.04 1.67 1.54 3dxmB1 ARG 180 HG3 -0.01 0.01 -0.43 -0.04 1.67 1.20 3dxmB1 ARG 180 HD2 0.01 0.04 -0.08 -0.04 3.22 3.15 3dxmB1 ARG 180 HD3 0.01 -0.04 -0.04 -0.04 3.22 3.10 3dxmB1 ARG 181 H 0.04 0.18 0.20 -0.55 8.46 8.33 3dxmB1 ARG 181 HA 0.12 0.25 1.08 -0.75 4.34 5.04 3dxmB1 ARG 181 HB2 0.05 -0.05 0.04 -0.04 1.90 1.91 3dxmB1 ARG 181 HB3 0.01 0.08 0.09 -0.04 1.80 1.94 3dxmB1 ARG 181 HG2 0.50 0.05 -0.16 -0.04 1.67 2.02 3dxmB1 ARG 181 HG3 0.11 -0.01 -0.09 -0.04 1.67 1.64 3dxmB1 ARG 181 HD2 0.12 -0.01 -0.04 -0.04 3.22 3.25 3dxmB1 ARG 181 HD3 0.28 -0.00 -0.04 -0.04 3.22 3.42 3dxmB1 LEU 182 H -0.07 0.55 0.25 -0.55 8.37 8.55 3dxmB1 LEU 182 HA -0.03 0.15 0.91 -0.75 4.35 4.63 3dxmB1 LEU 182 HB2 -0.05 0.03 0.03 -0.04 1.64 1.61 3dxmB1 LEU 182 HB3 -0.07 0.01 0.11 -0.04 1.64 1.66 3dxmB1 LEU 182 HG -0.04 0.02 -0.09 -0.04 1.64 1.49 3dxmB1 LEU 182 HD13 -0.10 -0.00 0.06 -0.04 0.93 0.84 3dxmB1 LEU 182 HD23 -0.04 -0.03 0.04 -0.04 0.89 0.82 3dxmB1 ASP 183 H -0.03 0.20 0.12 -0.55 8.40 8.14 3dxmB1 ASP 183 HA -0.04 0.13 0.53 -0.75 4.63 4.49 3dxmB1 ASP 183 HB2 -0.02 0.03 0.13 -0.04 2.71 2.81 3dxmB1 ASP 183 HB3 -0.02 0.03 0.22 -0.04 2.70 2.89 3dxmB1 ILE 184 H -0.05 0.16 -0.71 -0.55 8.25 7.10 3dxmB1 ILE 184 HA -0.03 0.15 0.82 -0.75 4.18 4.37 3dxmB1 ILE 184 HB -0.05 0.10 -0.15 -0.04 1.89 1.76 3dxmB1 ILE 184 HG12 -0.06 0.01 -0.38 -0.04 1.49 1.02 3dxmB1 ILE 184 HG13 -0.04 -0.01 -0.58 -0.04 1.21 0.53 3dxmB1 ILE 184 HG23 -0.07 -0.01 -0.10 -0.04 0.93 0.71 3dxmB1 ILE 184 HD13 -0.02 -0.02 -0.16 -0.04 0.88 0.64 3dxmB1 ALA 185 H -0.00 0.16 0.09 -0.55 8.40 8.10 3dxmB1 ALA 185 HA 0.00 0.22 0.56 -0.75 4.34 4.37 3dxmB1 ALA 185 HB3 -0.02 0.13 -0.34 -0.04 1.41 1.14 3dxmB1 GLY 186 H 0.03 0.56 0.13 -0.55 8.43 8.60 3dxmB1 GLY 186 HA2 0.09 0.09 0.30 -0.51 4.01 3.97 3dxmB1 GLY 186 HA3 0.05 0.03 0.29 -0.51 4.01 3.87 3dxmB1 ARG 187 H 0.07 0.21 -0.17 -0.55 8.46 8.02 3dxmB1 ARG 187 HA 0.22 0.05 0.45 -0.75 4.34 4.32 3dxmB1 ARG 187 HB2 0.08 0.03 0.06 -0.04 1.90 2.04 3dxmB1 ARG 187 HB3 0.18 0.01 0.04 -0.04 1.80 1.99 3dxmB1 ARG 187 HG2 0.20 -0.07 0.09 -0.04 1.67 1.85 3dxmB1 ARG 187 HG3 0.08 0.21 0.23 -0.04 1.67 2.15 3dxmB1 ARG 187 HD2 0.02 0.03 0.12 -0.04 3.22 3.35 3dxmB1 ARG 187 HD3 -0.01 -0.05 0.05 -0.04 3.22 3.17 3dxmB1 ASP 188 H 0.06 0.23 -0.17 -0.55 8.40 7.97 3dxmB1 ASP 188 HA 0.09 0.08 0.48 -0.75 4.63 4.52 3dxmB1 ASP 188 HB2 0.02 0.04 0.12 -0.04 2.71 2.85 3dxmB1 ASP 188 HB3 0.01 0.07 0.07 -0.04 2.70 2.81 3dxmB1 ILE 189 H 0.06 0.39 -0.26 -0.55 8.25 7.89 3dxmB1 ILE 189 HA 0.09 0.10 0.40 -0.75 4.18 4.02 3dxmB1 ILE 189 HB 0.08 0.14 0.02 -0.04 1.89 2.09 3dxmB1 ILE 189 HG12 0.03 0.03 -0.14 -0.04 1.49 1.36 3dxmB1 ILE 189 HG13 0.05 0.04 -0.19 -0.04 1.21 1.07 3dxmB1 ILE 189 HG23 -0.00 0.01 -0.31 -0.04 0.93 0.59 3dxmB1 ILE 189 HD13 0.13 -0.02 -0.20 -0.04 0.88 0.75 3dxmB1 THR 190 H 0.03 0.43 -0.11 -0.55 8.28 8.08 3dxmB1 THR 190 HA -0.15 0.06 0.38 -0.75 4.39 3.92 3dxmB1 THR 190 HB -0.14 0.13 0.15 -0.04 4.32 4.42 3dxmB1 THR 190 HG23 -0.91 -0.01 -0.16 -0.04 1.22 0.10 3dxmB1 ARG 191 H 0.10 0.46 -0.24 -0.55 8.46 8.23 3dxmB1 ARG 191 HA 0.12 0.01 0.44 -0.75 4.34 4.17 3dxmB1 ARG 191 HB2 0.26 0.05 0.14 -0.04 1.90 2.31 3dxmB1 ARG 191 HB3 0.15 0.14 0.17 -0.04 1.80 2.22 3dxmB1 ARG 191 HG2 0.24 -0.01 -0.13 -0.04 1.67 1.73 3dxmB1 ARG 191 HG3 0.38 -0.06 0.06 -0.04 1.67 2.01 3dxmB1 ARG 191 HD2 0.14 -0.02 0.01 -0.04 3.22 3.31 3dxmB1 ARG 191 HD3 0.10 0.05 0.01 -0.04 3.22 3.35 3dxmB1 TYR 192 H 0.17 0.54 -0.12 -0.55 8.29 8.33 3dxmB1 TYR 192 HA 0.01 0.03 0.44 -0.75 4.56 4.29 3dxmB1 TYR 192 HB2 -0.02 0.08 0.14 -0.04 3.06 3.22 3dxmB1 TYR 192 HB3 -0.04 0.08 0.14 -0.04 2.98 3.12 3dxmB1 TYR 192 HD2 -0.04 0.08 0.10 -0.04 7.15 7.25 3dxmB1 TYR 192 HE2 -0.05 0.09 -0.06 -0.04 6.85 6.79 3dxmB1 LEU 193 H -0.03 0.54 -0.30 -0.55 8.37 8.04 3dxmB1 LEU 193 HA -0.24 -0.02 0.41 -0.75 4.35 3.75 3dxmB1 LEU 193 HB2 -0.14 0.07 0.11 -0.04 1.64 1.64 3dxmB1 LEU 193 HB3 -0.17 0.16 0.13 -0.04 1.64 1.72 3dxmB1 LEU 193 HG -0.19 -0.06 -0.17 -0.04 1.64 1.18 3dxmB1 LEU 193 HD13 -0.18 -0.02 -0.01 -0.04 0.93 0.68 3dxmB1 LEU 193 HD23 -0.20 0.02 -0.04 -0.04 0.89 0.63 3dxmB1 ILE 194 H -0.10 0.45 -0.28 -0.55 8.25 7.78 3dxmB1 ILE 194 HA -0.07 -0.02 0.39 -0.75 4.18 3.72 3dxmB1 ILE 194 HB -0.13 0.25 0.20 -0.04 1.89 2.17 3dxmB1 ILE 194 HG12 -0.23 -0.10 -0.04 -0.04 1.49 1.08 3dxmB1 ILE 194 HG13 -0.23 0.31 0.09 -0.04 1.21 1.34 3dxmB1 ILE 194 HG23 -0.35 -0.04 -0.14 -0.04 0.93 0.36 3dxmB1 ILE 194 HD13 -0.18 -0.04 -0.09 -0.04 0.88 0.53 3dxmB1 LYS 195 H 0.02 0.43 -0.20 -0.55 8.42 8.11 3dxmB1 LYS 195 HA 0.06 0.01 0.45 -0.75 4.32 4.09 3dxmB1 LYS 195 HB2 0.16 0.00 0.12 -0.04 1.87 2.11 3dxmB1 LYS 195 HB3 0.12 0.16 0.19 -0.04 1.79 2.22 3dxmB1 LYS 195 HG2 0.06 -0.03 -0.17 -0.04 1.46 1.28 3dxmB1 LYS 195 HG3 0.10 -0.05 0.05 -0.04 1.46 1.52 3dxmB1 LYS 195 HD2 0.15 -0.01 0.02 -0.04 1.69 1.81 3dxmB1 LYS 195 HD3 0.30 0.04 0.01 -0.04 1.68 1.99 3dxmB1 LYS 195 HE2 0.10 -0.03 -0.03 -0.04 2.99 2.99 3dxmB1 LYS 195 HE3 0.08 -0.03 -0.00 -0.04 2.99 2.99 3dxmB1 LEU 196 H -0.17 0.59 -0.09 -0.55 8.37 8.15 3dxmB1 LEU 196 HA -0.13 0.03 0.45 -0.75 4.35 3.94 3dxmB1 LEU 196 HB2 -0.27 0.10 0.19 -0.04 1.64 1.62 3dxmB1 LEU 196 HB3 -0.23 -0.11 0.01 -0.04 1.64 1.26 3dxmB1 LEU 196 HG -0.84 0.20 0.02 -0.04 1.64 0.98 3dxmB1 LEU 196 HD13 -0.69 -0.03 -0.15 -0.04 0.93 0.02 3dxmB1 LEU 196 HD23 -0.30 -0.01 -0.04 -0.04 0.89 0.50 3dxmB1 LEU 197 H -0.04 0.71 -0.08 -0.55 8.37 8.42 3dxmB1 LEU 197 HA 0.09 -0.01 0.46 -0.75 4.35 4.13 3dxmB1 LEU 197 HB2 0.16 0.12 0.16 -0.04 1.64 2.04 3dxmB1 LEU 197 HB3 0.34 -0.06 0.05 -0.04 1.64 1.93 3dxmB1 LEU 197 HG -0.06 0.15 0.05 -0.04 1.64 1.75 3dxmB1 LEU 197 HD13 -0.10 -0.02 -0.09 -0.04 0.93 0.68 3dxmB1 LEU 197 HD23 0.05 -0.02 -0.03 -0.04 0.89 0.84 3dxmB1 LEU 198 H 0.04 0.41 -0.31 -0.55 8.37 7.96 3dxmB1 LEU 198 HA 0.02 0.12 0.31 -0.75 4.35 4.04 3dxmB1 LEU 198 HB2 0.05 0.02 0.16 -0.04 1.64 1.83 3dxmB1 LEU 198 HB3 0.03 0.25 0.21 -0.04 1.64 2.08 3dxmB1 LEU 198 HG 0.01 0.01 -0.27 -0.04 1.64 1.34 3dxmB1 LEU 198 HD13 0.01 -0.03 -0.04 -0.04 0.93 0.83 3dxmB1 LEU 198 HD23 0.06 -0.01 -0.01 -0.04 0.89 0.89 3dxmB1 LEU 199 H -0.01 0.39 -0.24 -0.55 8.37 7.96 3dxmB1 LEU 199 HA -0.03 0.04 0.45 -0.75 4.35 4.06 3dxmB1 LEU 199 HB2 -0.04 0.14 0.11 -0.04 1.64 1.81 3dxmB1 LEU 199 HB3 -0.03 -0.06 0.10 -0.04 1.64 1.62 3dxmB1 LEU 199 HG -0.01 0.32 0.13 -0.04 1.64 2.03 3dxmB1 LEU 199 HD13 -0.01 -0.03 0.00 -0.04 0.93 0.85 3dxmB1 LEU 199 HD23 0.00 -0.03 -0.03 -0.04 0.89 0.79 3dxmB1 ARG 200 H -0.03 0.22 -0.58 -0.55 8.46 7.53 3dxmB1 ARG 200 HA -0.08 0.10 0.66 -0.75 4.34 4.27 3dxmB1 ARG 200 HB2 0.06 0.10 0.19 -0.04 1.90 2.21 3dxmB1 ARG 200 HB3 -0.03 -0.03 0.14 -0.04 1.80 1.84 3dxmB1 ARG 200 HG2 -0.04 0.03 -0.05 -0.04 1.67 1.57 3dxmB1 ARG 200 HG3 0.00 -0.09 0.00 -0.04 1.67 1.55 3dxmB1 ARG 200 HD2 -0.01 -0.20 0.04 -0.04 3.22 3.01 3dxmB1 ARG 200 HD3 0.04 0.06 0.09 -0.04 3.22 3.36 3dxmB1 GLY 201 H -0.11 0.35 -0.46 -0.55 8.43 7.67 3dxmB1 GLY 201 HA2 -0.16 0.01 0.25 -0.51 4.01 3.60 3dxmB1 GLY 201 HA3 -0.32 0.15 0.79 -0.51 4.01 4.12 3dxmB1 TYR 202 H -0.09 0.59 0.03 -0.55 8.29 8.27 3dxmB1 TYR 202 HA -0.23 0.12 0.83 -0.75 4.56 4.53 3dxmB1 TYR 202 HB2 -0.02 0.01 0.05 -0.04 3.06 3.06 3dxmB1 TYR 202 HB3 -0.50 -0.07 -0.08 -0.04 2.98 2.29 3dxmB1 TYR 202 HD2 -0.07 -0.01 -0.04 -0.04 7.15 6.99 3dxmB1 TYR 202 HE2 -0.01 0.08 0.01 -0.04 6.85 6.89 3dxmB1 ALA 203 H -0.14 0.22 -0.02 -0.55 8.40 7.91 3dxmB1 ALA 203 HA -0.03 0.16 0.70 -0.75 4.34 4.43 3dxmB1 ALA 203 HB3 -0.04 0.01 0.05 -0.04 1.41 1.39 3dxmB1 PHE 204 H 0.10 0.34 0.05 -0.55 8.34 8.27 3dxmB1 PHE 204 HA 0.00 0.07 0.60 -0.75 4.62 4.54 3dxmB1 PHE 204 HB2 -0.08 0.05 0.03 -0.04 3.15 3.11 3dxmB1 PHE 204 HB3 -0.06 -0.02 -0.13 -0.04 3.06 2.81 3dxmB1 PHE 204 HD2 -0.03 0.03 -0.05 -0.04 7.28 7.18 3dxmB1 PHE 204 HE2 -0.09 0.00 -0.09 -0.04 7.38 7.16 3dxmB1 PHE 204 HZ -0.19 0.02 -0.11 -0.04 7.32 7.00 3dxmB1 ASN 205 H 0.15 0.12 0.11 -0.55 8.53 8.37 3dxmB1 ASN 205 HA 0.13 0.16 0.54 -0.75 4.76 4.83 3dxmB1 ASN 205 HB2 0.08 0.16 0.11 -0.04 2.88 3.19 3dxmB1 ASN 205 HB3 0.10 -0.13 0.16 -0.04 2.79 2.88 3dxmB1 ASN 205 HD21 0.08 0.04 0.04 -0.04 7.03 7.15 3dxmB1 ASN 205 HD22 0.09 0.11 0.05 -0.04 7.74 7.95 3dxmB1 HIS 206 H 0.28 0.22 0.16 -0.55 8.41 8.53 3dxmB1 HIS 206 HA 0.18 0.11 0.26 -0.75 4.63 4.42 3dxmB1 HIS 206 HB2 0.07 -0.04 0.12 -0.04 3.26 3.37 3dxmB1 HIS 206 HB3 0.09 0.04 0.00 -0.04 3.20 3.29 3dxmB1 HIS 206 HD2 0.07 -0.01 0.08 -0.04 6.97 7.06 3dxmB1 HIS 206 HE1 0.09 0.05 0.02 -0.04 7.75 7.87 3dxmB1 SER 207 H 0.15 -0.03 -0.34 -0.55 8.46 7.70 3dxmB1 SER 207 HA 0.08 0.23 0.86 -0.75 4.49 4.91 3dxmB1 SER 207 HB2 0.07 -0.09 0.13 -0.04 3.95 4.01 3dxmB1 SER 207 HB3 0.04 0.07 0.01 -0.04 3.93 4.00 3dxmB1 ALA 208 H 0.09 0.04 0.05 -0.55 8.40 8.03 3dxmB1 ALA 208 HA 0.07 0.10 0.38 -0.75 4.34 4.13 3dxmB1 ALA 208 HB3 0.07 0.01 0.11 -0.04 1.41 1.56 3dxmB1 ASP 209 H 0.12 0.49 -0.31 -0.55 8.40 8.14 3dxmB1 ASP 209 HA 0.06 0.21 1.01 -0.75 4.63 5.16 3dxmB1 ASP 209 HB2 0.14 0.10 -0.04 -0.04 2.71 2.88 3dxmB1 ASP 209 HB3 0.05 -0.04 0.13 -0.04 2.70 2.80 3dxmB1 PHE 210 H 0.20 0.45 -0.29 -0.55 8.34 8.15 3dxmB1 PHE 210 HA -0.07 0.07 0.30 -0.75 4.62 4.16 3dxmB1 PHE 210 HB2 0.01 0.31 0.21 -0.04 3.15 3.64 3dxmB1 PHE 210 HB3 -0.01 -0.05 0.09 -0.04 3.06 3.06 3dxmB1 PHE 210 HD2 0.00 0.07 -0.04 -0.04 7.28 7.27 3dxmB1 PHE 210 HE2 0.02 -0.02 -0.01 -0.04 7.38 7.33 3dxmB1 PHE 210 HZ 0.01 -0.00 0.08 -0.04 7.32 7.37 3dxmB1 GLU 211 H 0.12 0.20 -0.15 -0.55 8.60 8.22 3dxmB1 GLU 211 HA 0.01 0.08 0.45 -0.75 4.29 4.08 3dxmB1 GLU 211 HB2 0.04 0.03 0.06 -0.04 2.09 2.18 3dxmB1 GLU 211 HB3 0.02 0.04 -0.02 -0.04 1.99 1.99 3dxmB1 GLU 211 HG2 0.12 0.00 0.03 -0.04 2.34 2.45 3dxmB1 GLU 211 HG3 0.06 0.05 0.02 -0.04 2.34 2.42 3dxmB1 THR 212 H -0.06 0.14 -0.31 -0.55 8.28 7.50 3dxmB1 THR 212 HA -0.05 0.09 0.44 -0.75 4.39 4.11 3dxmB1 THR 212 HB -0.19 0.13 0.15 -0.04 4.32 4.37 3dxmB1 THR 212 HG23 -0.07 0.00 -0.06 -0.04 1.22 1.04 3dxmB1 VAL 213 H -0.34 0.56 -0.08 -0.55 8.24 7.83 3dxmB1 VAL 213 HA -0.51 0.04 0.39 -0.75 4.13 3.30 3dxmB1 VAL 213 HB -0.47 0.11 0.03 -0.04 2.12 1.75 3dxmB1 VAL 213 HG13 -0.35 -0.01 -0.06 -0.04 0.97 0.52 3dxmB1 VAL 213 HG23 -0.70 0.03 -0.04 -0.04 0.95 0.19 3dxmB1 ARG 214 H -0.29 0.32 -0.42 -0.55 8.46 7.51 3dxmB1 ARG 214 HA -0.24 0.02 0.49 -0.75 4.34 3.85 3dxmB1 ARG 214 HB2 -0.26 0.05 0.11 -0.04 1.90 1.75 3dxmB1 ARG 214 HB3 -0.11 0.14 0.18 -0.04 1.80 1.97 3dxmB1 ARG 214 HG2 -0.05 -0.00 -0.20 -0.04 1.67 1.37 3dxmB1 ARG 214 HG3 -0.06 -0.05 0.01 -0.04 1.67 1.53 3dxmB1 ARG 214 HD2 0.02 -0.05 -0.03 -0.04 3.22 3.12 3dxmB1 ARG 214 HD3 0.06 -0.02 -0.02 -0.04 3.22 3.20 3dxmB1 MET 215 H -0.12 0.50 -0.13 -0.55 8.47 8.17 3dxmB1 MET 215 HA -0.02 0.01 0.45 -0.75 4.52 4.20 3dxmB1 MET 215 HB2 0.01 0.14 0.19 -0.04 2.15 2.45 3dxmB1 MET 215 HB3 0.10 -0.01 0.03 -0.04 2.03 2.10 3dxmB1 MET 215 HG2 0.01 -0.04 0.04 -0.04 2.63 2.59 3dxmB1 MET 215 HG3 -0.01 0.14 0.10 -0.04 2.56 2.75 3dxmB1 MET 215 HE3 0.03 0.00 -0.00 -0.04 2.10 2.09 3dxmB1 ILE 216 H -0.30 0.37 -0.26 -0.55 8.25 7.51 3dxmB1 ILE 216 HA -0.66 0.05 0.37 -0.75 4.18 3.19 3dxmB1 ILE 216 HB -0.44 0.09 0.10 -0.04 1.89 1.60 3dxmB1 ILE 216 HG12 -1.95 -0.01 -0.06 -0.04 1.49 -0.58 3dxmB1 ILE 216 HG13 -0.66 0.29 0.02 -0.04 1.21 0.82 3dxmB1 ILE 216 HG23 -0.42 -0.01 -0.18 -0.04 0.93 0.28 3dxmB1 ILE 216 HD13 -0.56 -0.03 -0.13 -0.04 0.88 0.12 3dxmB1 LYS 217 H -0.20 0.43 -0.29 -0.55 8.42 7.81 3dxmB1 LYS 217 HA -0.08 -0.01 0.38 -0.75 4.32 3.85 3dxmB1 LYS 217 HB2 -0.13 0.04 0.13 -0.04 1.87 1.87 3dxmB1 LYS 217 HB3 -0.08 0.15 0.19 -0.04 1.79 2.01 3dxmB1 LYS 217 HG2 0.12 0.04 -0.29 -0.04 1.46 1.29 3dxmB1 LYS 217 HG3 -0.00 -0.03 -0.06 -0.04 1.46 1.33 3dxmB1 LYS 217 HD2 0.12 -0.06 -0.15 -0.04 1.69 1.56 3dxmB1 LYS 217 HD3 -0.03 -0.04 -0.17 -0.04 1.68 1.40 3dxmB1 LYS 217 HE2 -0.04 0.10 0.04 -0.04 2.99 3.04 3dxmB1 LYS 217 HE3 0.05 0.02 -0.11 -0.04 2.99 2.91 3dxmB1 GLU 218 H -0.04 0.51 -0.08 -0.55 8.60 8.45 3dxmB1 GLU 218 HA 0.04 0.02 0.34 -0.75 4.29 3.93 3dxmB1 GLU 218 HB2 -0.00 0.04 0.12 -0.04 2.09 2.21 3dxmB1 GLU 218 HB3 0.00 -0.01 -0.00 -0.04 1.99 1.94 3dxmB1 GLU 218 HG2 -0.02 -0.05 -0.01 -0.04 2.34 2.22 3dxmB1 GLU 218 HG3 -0.02 0.11 0.06 -0.04 2.34 2.44 3dxmB1 LYS 219 H 0.01 0.37 -0.29 -0.55 8.42 7.96 3dxmB1 LYS 219 HA 0.05 0.06 0.59 -0.75 4.32 4.27 3dxmB1 LYS 219 HB2 0.11 -0.03 0.10 -0.04 1.87 2.01 3dxmB1 LYS 219 HB3 0.13 0.02 0.13 -0.04 1.79 2.03 3dxmB1 LYS 219 HG2 0.09 0.04 -0.15 -0.04 1.46 1.40 3dxmB1 LYS 219 HG3 0.07 -0.04 0.05 -0.04 1.46 1.49 3dxmB1 LYS 219 HD2 0.12 -0.04 0.00 -0.04 1.69 1.73 3dxmB1 LYS 219 HD3 0.30 -0.01 -0.02 -0.04 1.68 1.91 3dxmB1 LYS 219 HE2 0.06 0.03 -0.01 -0.04 2.99 3.03 3dxmB1 LYS 219 HE3 0.02 -0.03 0.01 -0.04 2.99 2.96 3dxmB1 LEU 220 H 0.01 0.49 0.02 -0.55 8.37 8.35 3dxmB1 LEU 220 HA 0.09 0.22 0.99 -0.75 4.35 4.89 3dxmB1 LEU 220 HB2 -0.03 0.10 0.08 -0.04 1.64 1.75 3dxmB1 LEU 220 HB3 0.05 -0.07 -0.04 -0.04 1.64 1.53 3dxmB1 LEU 220 HG 0.07 0.00 -0.03 -0.04 1.64 1.64 3dxmB1 LEU 220 HD13 0.10 0.01 -0.26 -0.04 0.93 0.74 3dxmB1 LEU 220 HD23 0.03 -0.02 -0.10 -0.04 0.89 0.77 3dxmB1 CYS 221 H 0.05 0.50 0.16 -0.55 8.50 8.67 3dxmB1 CYS 221 HA 0.03 0.04 0.56 -0.75 4.58 4.46 3dxmB1 CYS 221 HB2 0.12 0.30 0.17 -0.04 2.97 3.52 3dxmB1 CYS 221 HB3 -0.02 -0.08 -0.00 -0.04 2.97 2.84 3dxmB1 TYR 222 H -0.12 0.52 0.26 -0.55 8.29 8.40 3dxmB1 TYR 222 HA 0.15 0.07 0.52 -0.75 4.56 4.54 3dxmB1 TYR 222 HB2 0.09 0.04 0.12 -0.04 3.06 3.27 3dxmB1 TYR 222 HB3 0.08 0.18 -0.16 -0.04 2.98 3.04 3dxmB1 TYR 222 HD2 0.06 0.24 -0.31 -0.04 7.15 7.10 3dxmB1 TYR 222 HE2 0.06 -0.05 -0.16 -0.04 6.85 6.66 3dxmB1 VAL 223 H 0.30 0.58 0.04 -0.55 8.24 8.61 3dxmB1 VAL 223 HA -0.02 0.12 0.91 -0.75 4.13 4.38 3dxmB1 VAL 223 HB 0.19 0.06 -0.23 -0.04 2.12 2.10 3dxmB1 VAL 223 HG13 0.06 0.00 -0.25 -0.04 0.97 0.74 3dxmB1 VAL 223 HG23 0.13 -0.02 -0.20 -0.04 0.95 0.81 3dxmB1 GLY 224 H -0.03 0.16 0.07 -0.55 8.43 8.09 3dxmB1 GLY 224 HA2 0.10 0.06 0.36 -0.51 4.01 4.01 3dxmB1 GLY 224 HA3 -0.11 -0.05 0.19 -0.51 4.01 3.53 3dxmB1 TYR 225 H 0.10 0.05 0.10 -0.55 8.29 7.99 3dxmB1 TYR 225 HA -0.10 0.19 0.66 -0.75 4.56 4.57 3dxmB1 TYR 225 HB2 -0.03 0.09 0.07 -0.04 3.06 3.14 3dxmB1 TYR 225 HB3 -0.06 -0.10 0.12 -0.04 2.98 2.91 3dxmB1 TYR 225 HD2 -0.05 -0.03 -0.12 -0.04 7.15 6.91 3dxmB1 TYR 225 HE2 -0.04 0.04 -0.10 -0.04 6.85 6.71 3dxmB1 ASN 226 H 0.01 0.10 0.01 -0.55 8.53 8.10 3dxmB1 ASN 226 HA -0.20 0.26 0.79 -0.75 4.76 4.85 3dxmB1 ASN 226 HB2 -0.06 0.15 -0.02 -0.04 2.88 2.91 3dxmB1 ASN 226 HB3 -0.00 -0.04 0.19 -0.04 2.79 2.90 3dxmB1 ASN 226 HD21 -0.04 0.05 -0.00 -0.04 7.03 7.00 3dxmB1 ASN 226 HD22 -0.03 0.08 0.00 -0.04 7.74 7.76 3dxmB1 ILE 227 H -0.13 0.34 -0.06 -0.55 8.25 7.85 3dxmB1 ILE 227 HA -0.20 0.02 0.30 -0.75 4.18 3.55 3dxmB1 ILE 227 HB -0.05 0.03 0.05 -0.04 1.89 1.88 3dxmB1 ILE 227 HG12 -0.10 0.04 -0.05 -0.04 1.49 1.33 3dxmB1 ILE 227 HG13 -0.01 0.09 -0.02 -0.04 1.21 1.23 3dxmB1 ILE 227 HG23 0.06 0.02 -0.13 -0.04 0.93 0.83 3dxmB1 ILE 227 HD13 -0.01 -0.01 -0.07 -0.04 0.88 0.75 3dxmB1 GLU 228 H -0.07 0.11 -0.28 -0.55 8.60 7.82 3dxmB1 GLU 228 HA -0.02 0.11 0.38 -0.75 4.29 4.01 3dxmB1 GLU 228 HB2 -0.03 0.03 0.07 -0.04 2.09 2.11 3dxmB1 GLU 228 HB3 -0.04 -0.02 0.01 -0.04 1.99 1.91 3dxmB1 GLU 228 HG2 -0.01 0.01 -0.13 -0.04 2.34 2.17 3dxmB1 GLU 228 HG3 -0.01 0.02 0.03 -0.04 2.34 2.34 3dxmB1 GLN 229 H -0.06 0.18 -0.21 -0.55 8.47 7.84 3dxmB1 GLN 229 HA -0.03 0.10 0.48 -0.75 4.36 4.16 3dxmB1 GLN 229 HB2 -0.02 -0.04 0.11 -0.04 2.15 2.16 3dxmB1 GLN 229 HB3 -0.04 0.03 0.07 -0.04 2.02 2.04 3dxmB1 GLN 229 HG2 -0.00 0.02 -0.00 -0.04 2.40 2.38 3dxmB1 GLN 229 HG3 -0.02 -0.01 -0.01 -0.04 2.39 2.31 3dxmB1 GLN 229 HE21 -0.01 0.03 -0.01 -0.04 6.97 6.95 3dxmB1 GLN 229 HE22 -0.01 -0.02 0.01 -0.04 7.69 7.64 3dxmB1 GLU 230 H -0.19 0.43 -0.05 -0.55 8.60 8.24 3dxmB1 GLU 230 HA -0.25 0.06 0.40 -0.75 4.29 3.74 3dxmB1 GLU 230 HB2 -0.83 0.07 0.10 -0.04 2.09 1.38 3dxmB1 GLU 230 HB3 -2.09 0.02 -0.03 -0.04 1.99 -0.15 3dxmB1 GLU 230 HG2 -0.25 0.02 -0.09 -0.04 2.34 1.98 3dxmB1 GLU 230 HG3 -0.49 -0.05 -0.08 -0.04 2.34 1.67 3dxmB1 GLN 231 H -0.11 0.68 -0.13 -0.55 8.47 8.37 3dxmB1 GLN 231 HA 0.28 0.00 0.42 -0.75 4.36 4.30 3dxmB1 GLN 231 HB2 0.04 0.15 0.14 -0.04 2.15 2.44 3dxmB1 GLN 231 HB3 0.07 0.00 -0.04 -0.04 2.02 2.02 3dxmB1 GLN 231 HG2 0.25 -0.02 0.01 -0.04 2.40 2.60 3dxmB1 GLN 231 HG3 0.11 0.00 -0.01 -0.04 2.39 2.45 3dxmB1 GLN 231 HE21 0.04 -0.01 -0.04 -0.04 6.97 6.93 3dxmB1 GLN 231 HE22 0.17 0.00 -0.04 -0.04 7.69 7.78 3dxmB1 LYS 232 H -0.01 0.34 -0.32 -0.55 8.42 7.88 3dxmB1 LYS 232 HA 0.02 0.04 0.47 -0.75 4.32 4.11 3dxmB1 LYS 232 HB2 -0.01 0.11 0.21 -0.04 1.87 2.14 3dxmB1 LYS 232 HB3 0.01 -0.02 0.00 -0.04 1.79 1.73 3dxmB1 LYS 232 HG2 0.01 -0.02 0.05 -0.04 1.46 1.45 3dxmB1 LYS 232 HG3 0.01 0.04 0.06 -0.04 1.46 1.53 3dxmB1 LYS 232 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.60 3dxmB1 LYS 232 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.58 3dxmB1 LYS 232 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 3dxmB1 LYS 232 HE3 0.00 0.00 -0.01 -0.04 2.99 2.95 3dxmB1 LEU 233 H 0.00 0.48 -0.15 -0.55 8.37 8.15 3dxmB1 LEU 233 HA 0.03 0.00 0.38 -0.75 4.35 4.00 3dxmB1 LEU 233 HB2 0.02 0.17 0.17 -0.04 1.64 1.96 3dxmB1 LEU 233 HB3 0.06 -0.08 -0.07 -0.04 1.64 1.51 3dxmB1 LEU 233 HG -0.01 0.10 0.03 -0.04 1.64 1.72 3dxmB1 LEU 233 HD13 0.00 -0.02 -0.06 -0.04 0.93 0.82 3dxmB1 LEU 233 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.82 3dxmB1 ALA 234 H 0.13 0.40 -0.24 -0.55 8.40 8.13 3dxmB1 ALA 234 HA 0.12 0.02 0.51 -0.75 4.34 4.23 3dxmB1 ALA 234 HB3 0.24 -0.02 0.11 -0.04 1.41 1.69 3dxmB1 LEU 235 H 0.07 0.42 -0.11 -0.55 8.37 8.20 3dxmB1 LEU 235 HA 0.04 0.12 0.74 -0.75 4.35 4.48 3dxmB1 LEU 235 HB2 0.04 0.02 0.15 -0.04 1.64 1.80 3dxmB1 LEU 235 HB3 0.03 -0.04 0.05 -0.04 1.64 1.63 3dxmB1 LEU 235 HG 0.06 0.08 0.07 -0.04 1.64 1.81 3dxmB1 LEU 235 HD13 0.04 -0.03 -0.05 -0.04 0.93 0.84 3dxmB1 LEU 235 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.85 3dxmB1 GLU 236 H 0.03 0.60 0.07 -0.55 8.60 8.76 3dxmB1 GLU 236 HA 0.02 0.17 0.87 -0.75 4.29 4.59 3dxmB1 GLU 236 HB2 0.02 0.09 0.07 -0.04 2.09 2.23 3dxmB1 GLU 236 HB3 0.01 -0.07 0.10 -0.04 1.99 2.00 3dxmB1 GLU 236 HG2 0.01 0.00 -0.02 -0.04 2.34 2.29 3dxmB1 GLU 236 HG3 0.02 -0.04 -0.01 -0.04 2.34 2.26 3dxmB1 THR 237 H 0.04 0.36 -0.09 -0.55 8.28 8.03 3dxmB1 THR 237 HA 0.02 0.20 0.85 -0.75 4.39 4.70 3dxmB1 THR 237 HB 0.02 -0.09 0.19 -0.04 4.32 4.40 3dxmB1 THR 237 HG23 0.02 0.03 -0.19 -0.04 1.22 1.04 3dxmB1 THR 238 H 0.02 0.13 0.16 -0.55 8.28 8.05 3dxmB1 THR 238 HA 0.04 0.25 0.94 -0.75 4.39 4.87 3dxmB1 THR 238 HB 0.03 0.01 0.17 -0.04 4.32 4.49 3dxmB1 THR 238 HG23 0.02 0.02 -0.12 -0.04 1.22 1.10 3dxmB1 VAL 239 H 0.03 0.10 0.01 -0.55 8.24 7.83 3dxmB1 VAL 239 HA 0.03 0.14 0.39 -0.75 4.13 3.93 3dxmB1 VAL 239 HB 0.01 0.05 0.09 -0.04 2.12 2.24 3dxmB1 VAL 239 HG13 0.01 -0.02 0.07 -0.04 0.97 1.00 3dxmB1 VAL 239 HG23 0.03 0.01 -0.15 -0.04 0.95 0.80 3dxmB1 LEU 240 H 0.07 0.05 -0.48 -0.55 8.37 7.46 3dxmB1 LEU 240 HA 0.09 0.21 0.63 -0.75 4.35 4.53 3dxmB1 LEU 240 HB2 0.13 0.00 -0.12 -0.04 1.64 1.62 3dxmB1 LEU 240 HB3 0.17 -0.06 -0.18 -0.04 1.64 1.53 3dxmB1 LEU 240 HG 0.34 0.05 -0.09 -0.04 1.64 1.89 3dxmB1 LEU 240 HD13 0.10 0.02 -0.24 -0.04 0.93 0.77 3dxmB1 LEU 240 HD23 0.33 -0.03 -0.17 -0.04 0.89 0.97 3dxmB1 VAL 241 H 0.05 0.22 -0.25 -0.55 8.24 7.71 3dxmB1 VAL 241 HA 0.05 0.20 0.48 -0.75 4.13 4.11 3dxmB1 VAL 241 HB 0.04 0.12 0.13 -0.04 2.12 2.37 3dxmB1 VAL 241 HG13 0.05 -0.03 -0.27 -0.04 0.97 0.68 3dxmB1 VAL 241 HG23 0.04 -0.06 -0.01 -0.04 0.95 0.88 3dxmB1 GLU 242 H 0.05 0.70 0.44 -0.55 8.60 9.24 3dxmB1 GLU 242 HA 0.04 0.12 0.89 -0.75 4.29 4.58 3dxmB1 GLU 242 HB2 0.06 -0.01 0.10 -0.04 2.09 2.21 3dxmB1 GLU 242 HB3 0.06 0.02 0.03 -0.04 1.99 2.06 3dxmB1 GLU 242 HG2 0.06 0.11 -0.42 -0.04 2.34 2.05 3dxmB1 GLU 242 HG3 0.06 0.00 -0.04 -0.04 2.34 2.32 3dxmB1 SER 243 H 0.04 0.14 0.16 -0.55 8.46 8.26 3dxmB1 SER 243 HA 0.06 0.25 0.86 -0.75 4.49 4.89 3dxmB1 SER 243 HB2 0.02 -0.02 0.09 -0.04 3.95 4.00 3dxmB1 SER 243 HB3 0.02 -0.01 -0.04 -0.04 3.93 3.86 3dxmB1 TYR 244 H 0.10 0.69 0.33 -0.55 8.29 8.87 3dxmB1 TYR 244 HA -0.02 0.14 0.87 -0.75 4.56 4.79 3dxmB1 TYR 244 HB2 -0.04 0.06 -0.19 -0.04 3.06 2.86 3dxmB1 TYR 244 HB3 -0.06 -0.06 0.04 -0.04 2.98 2.85 3dxmB1 TYR 244 HD2 -0.04 -0.03 -0.26 -0.04 7.15 6.78 3dxmB1 TYR 244 HE2 -0.05 -0.02 -0.13 -0.04 6.85 6.61 3dxmB1 THR 245 H -0.41 0.17 0.09 -0.55 8.28 7.58 3dxmB1 THR 245 HA -0.05 0.15 0.72 -0.75 4.39 4.46 3dxmB1 THR 245 HB -0.20 -0.03 0.08 -0.04 4.32 4.12 3dxmB1 THR 245 HG23 -0.06 0.09 -0.19 -0.04 1.22 1.02 3dxmB1 LEU 246 H 0.03 0.90 0.27 -0.55 8.37 9.02 3dxmB1 LEU 246 HA 0.13 0.12 0.53 -0.75 4.35 4.38 3dxmB1 LEU 246 HB2 0.07 -0.09 0.06 -0.04 1.64 1.64 3dxmB1 LEU 246 HB3 0.12 -0.07 0.10 -0.04 1.64 1.75 3dxmB1 LEU 246 HG 0.12 0.16 -0.01 -0.04 1.64 1.87 3dxmB1 LEU 246 HD13 0.14 -0.03 -0.07 -0.04 0.93 0.93 3dxmB1 LEU 246 HD23 0.26 -0.00 -0.12 -0.04 0.89 0.99 3dxmB1 PRO 247 HA 0.00 0.14 0.41 -0.51 4.44 4.48 3dxmB1 PRO 247 HB2 0.03 0.05 0.01 -0.04 2.28 2.32 3dxmB1 PRO 247 HB3 0.03 0.05 0.12 -0.04 2.02 2.18 3dxmB1 PRO 247 HG2 0.06 -0.02 0.09 -0.04 2.03 2.12 3dxmB1 PRO 247 HG3 0.05 0.04 0.09 -0.04 2.03 2.17 3dxmB1 PRO 247 HD2 0.10 0.07 0.23 -0.04 3.68 4.04 3dxmB1 PRO 247 HD3 0.08 0.18 0.19 -0.04 3.65 4.05 3dxmB1 ASP 248 H 0.04 0.06 -0.29 -0.55 8.40 7.66 3dxmB1 ASP 248 HA 0.02 0.20 0.65 -0.75 4.63 4.74 3dxmB1 ASP 248 HB2 0.02 0.04 0.17 -0.04 2.71 2.90 3dxmB1 ASP 248 HB3 0.03 0.00 0.05 -0.04 2.70 2.74 3dxmB1 GLY 249 H 0.01 0.54 -0.53 -0.55 8.43 7.90 3dxmB1 GLY 249 HA2 -0.01 0.05 0.26 -0.51 4.01 3.80 3dxmB1 GLY 249 HA3 0.00 0.14 0.64 -0.51 4.01 4.28 3dxmB1 ARG 250 H 0.02 0.00 -0.46 -0.55 8.46 7.48 3dxmB1 ARG 250 HA 0.02 0.08 0.40 -0.75 4.34 4.08 3dxmB1 ARG 250 HB2 0.03 -0.11 0.02 -0.04 1.90 1.80 3dxmB1 ARG 250 HB3 0.03 0.08 -0.08 -0.04 1.80 1.78 3dxmB1 ARG 250 HG2 0.02 0.05 -0.00 -0.04 1.67 1.69 3dxmB1 ARG 250 HG3 0.02 0.02 -0.05 -0.04 1.67 1.62 3dxmB1 ARG 250 HD2 0.02 0.04 -0.03 -0.04 3.22 3.21 3dxmB1 ARG 250 HD3 0.01 0.02 -0.02 -0.04 3.22 3.20 3dxmB1 ILE 251 H 0.02 0.16 0.20 -0.55 8.25 8.08 3dxmB1 ILE 251 HA 0.01 0.21 0.93 -0.75 4.18 4.58 3dxmB1 ILE 251 HB 0.02 -0.03 0.11 -0.04 1.89 1.95 3dxmB1 ILE 251 HG12 -0.02 -0.01 -0.12 -0.04 1.49 1.30 3dxmB1 ILE 251 HG13 -0.00 0.08 -0.00 -0.04 1.21 1.25 3dxmB1 ILE 251 HG23 0.01 -0.00 -0.23 -0.04 0.93 0.67 3dxmB1 ILE 251 HD13 -0.00 -0.01 -0.03 -0.04 0.88 0.80 3dxmB1 ILE 252 H 0.03 0.67 0.32 -0.55 8.25 8.72 3dxmB1 ILE 252 HA 0.02 0.19 0.93 -0.75 4.18 4.57 3dxmB1 ILE 252 HB -0.94 0.03 0.02 -0.04 1.89 0.96 3dxmB1 ILE 252 HG12 0.03 0.18 0.08 -0.04 1.49 1.73 3dxmB1 ILE 252 HG13 -0.08 -0.04 -0.31 -0.04 1.21 0.75 3dxmB1 ILE 252 HG23 -0.22 0.00 -0.18 -0.04 0.93 0.49 3dxmB1 ILE 252 HD13 -0.20 -0.01 -0.13 -0.04 0.88 0.49 3dxmB1 LYS 253 H 0.17 0.20 0.14 -0.55 8.42 8.38 3dxmB1 LYS 253 HA 0.06 0.27 0.97 -0.75 4.32 4.85 3dxmB1 LYS 253 HB2 0.12 -0.00 0.10 -0.04 1.87 2.05 3dxmB1 LYS 253 HB3 0.07 0.01 -0.09 -0.04 1.79 1.75 3dxmB1 LYS 253 HG2 0.05 0.03 -0.23 -0.04 1.46 1.28 3dxmB1 LYS 253 HG3 0.08 -0.03 -0.20 -0.04 1.46 1.27 3dxmB1 LYS 253 HD2 0.05 0.00 -0.05 -0.04 1.69 1.65 3dxmB1 LYS 253 HD3 0.05 0.02 -0.10 -0.04 1.68 1.60 3dxmB1 LYS 253 HE2 0.03 -0.00 -0.11 -0.04 2.99 2.87 3dxmB1 LYS 253 HE3 0.04 0.00 -0.09 -0.04 2.99 2.90 3dxmB1 VAL 254 H 0.04 0.84 0.33 -0.55 8.24 8.90 3dxmB1 VAL 254 HA 0.04 0.09 0.94 -0.75 4.13 4.45 3dxmB1 VAL 254 HB -0.00 0.10 0.08 -0.04 2.12 2.26 3dxmB1 VAL 254 HG13 -0.06 0.00 -0.17 -0.04 0.97 0.70 3dxmB1 VAL 254 HG23 -0.08 0.01 -0.22 -0.04 0.95 0.62 3dxmB1 GLY 255 H -0.00 0.04 0.04 -0.55 8.43 7.96 3dxmB1 GLY 255 HA2 0.05 0.51 0.71 -0.51 4.01 4.77 3dxmB1 GLY 255 HA3 0.03 0.01 0.25 -0.51 4.01 3.79 3dxmB1 GLY 256 H -0.02 0.27 0.12 -0.55 8.43 8.25 3dxmB1 GLY 256 HA2 -0.15 0.07 0.34 -0.51 4.01 3.77 3dxmB1 GLY 256 HA3 -0.20 0.12 0.32 -0.51 4.01 3.74 3dxmB1 GLU 257 H -0.18 0.06 -0.43 -0.55 8.60 7.50 3dxmB1 GLU 257 HA -0.38 0.02 0.37 -0.75 4.29 3.55 3dxmB1 GLU 257 HB2 -0.20 0.03 0.01 -0.04 2.09 1.89 3dxmB1 GLU 257 HB3 -0.18 0.05 -0.01 -0.04 1.99 1.81 3dxmB1 GLU 257 HG2 -0.11 0.07 -0.17 -0.04 2.34 2.10 3dxmB1 GLU 257 HG3 -0.08 0.08 -0.09 -0.04 2.34 2.21 3dxmB1 ARG 258 H -0.20 0.75 -0.41 -0.55 8.46 8.04 3dxmB1 ARG 258 HA -0.13 0.03 0.32 -0.75 4.34 3.81 3dxmB1 ARG 258 HB2 0.08 -0.03 0.04 -0.04 1.90 1.95 3dxmB1 ARG 258 HB3 0.14 0.14 -0.05 -0.04 1.80 1.99 3dxmB1 ARG 258 HG2 0.03 -0.07 -0.18 -0.04 1.67 1.42 3dxmB1 ARG 258 HG3 -0.01 -0.11 -0.12 -0.04 1.67 1.39 3dxmB1 ARG 258 HD2 0.09 0.01 0.01 -0.04 3.22 3.29 3dxmB1 ARG 258 HD3 0.17 0.02 0.04 -0.04 3.22 3.41 3dxmB1 PHE 259 H -0.61 0.26 -0.09 -0.55 8.34 7.34 3dxmB1 PHE 259 HA -0.57 0.45 0.88 -0.75 4.62 4.63 3dxmB1 PHE 259 HB2 -0.40 -0.16 0.01 -0.04 3.15 2.55 3dxmB1 PHE 259 HB3 -1.17 0.04 -0.11 -0.04 3.06 1.78 3dxmB1 PHE 259 HD2 -0.11 -0.00 -0.21 -0.04 7.28 6.92 3dxmB1 PHE 259 HE2 -0.02 -0.00 -0.08 -0.04 7.38 7.24 3dxmB1 PHE 259 HZ -0.02 -0.01 -0.23 -0.04 7.32 7.02 3dxmB1 GLU 260 H -0.77 0.30 -0.07 -0.55 8.60 7.51 3dxmB1 GLU 260 HA -0.10 0.01 0.39 -0.75 4.29 3.84 3dxmB1 GLU 260 HB2 -0.44 -0.03 0.10 -0.04 2.09 1.67 3dxmB1 GLU 260 HB3 -0.29 0.02 -0.07 -0.04 1.99 1.61 3dxmB1 GLU 260 HG2 -0.19 -0.02 -0.03 -0.04 2.34 2.05 3dxmB1 GLU 260 HG3 -1.00 0.05 -0.03 -0.04 2.34 1.32 3dxmB1 ALA 261 H -0.28 0.40 -0.15 -0.55 8.40 7.83 3dxmB1 ALA 261 HA -0.11 0.01 0.28 -0.75 4.34 3.77 3dxmB1 ALA 261 HB3 -0.16 0.04 0.04 -0.04 1.41 1.30 3dxmB1 PRO 262 HA -0.13 0.00 0.40 -0.51 4.44 4.19 3dxmB1 PRO 262 HB2 -0.24 0.10 -0.05 -0.04 2.28 2.05 3dxmB1 PRO 262 HB3 -0.73 -0.05 -0.06 -0.04 2.02 1.14 3dxmB1 PRO 262 HG2 -0.40 0.21 0.03 -0.04 2.03 1.82 3dxmB1 PRO 262 HG3 -0.46 -0.06 -0.06 -0.04 2.03 1.41 3dxmB1 PRO 262 HD2 -0.20 0.17 -0.22 -0.04 3.68 3.39 3dxmB1 PRO 262 HD3 -0.19 0.08 0.02 -0.04 3.65 3.52 3dxmB1 GLU 263 H 0.02 0.44 -0.52 -0.55 8.60 7.99 3dxmB1 GLU 263 HA 0.20 -0.03 0.33 -0.75 4.29 4.04 3dxmB1 GLU 263 HB2 0.10 0.11 0.14 -0.04 2.09 2.40 3dxmB1 GLU 263 HB3 0.11 0.25 0.07 -0.04 1.99 2.38 3dxmB1 GLU 263 HG2 0.09 -0.01 -0.01 -0.04 2.34 2.36 3dxmB1 GLU 263 HG3 0.08 -0.06 -0.04 -0.04 2.34 2.28 3dxmB1 ALA 264 H 0.07 0.48 -0.62 -0.55 8.40 7.78 3dxmB1 ALA 264 HA -0.11 0.13 0.23 -0.75 4.34 3.83 3dxmB1 ALA 264 HB3 -0.15 0.02 -0.04 -0.04 1.41 1.20 3dxmB1 LEU 265 H -0.01 0.69 -0.32 -0.55 8.37 8.18 3dxmB1 LEU 265 HA -0.14 -0.00 0.30 -0.75 4.35 3.75 3dxmB1 LEU 265 HB2 -0.19 0.15 0.04 -0.04 1.64 1.60 3dxmB1 LEU 265 HB3 -0.46 -0.10 -0.01 -0.04 1.64 1.03 3dxmB1 LEU 265 HG -0.03 0.00 -0.02 -0.04 1.64 1.55 3dxmB1 LEU 265 HD13 0.08 0.01 -0.05 -0.04 0.93 0.93 3dxmB1 LEU 265 HD23 -0.05 -0.03 -0.11 -0.04 0.89 0.66 3dxmB1 PHE 266 H 0.15 0.45 -0.38 -0.55 8.34 8.01 3dxmB1 PHE 266 HA 0.00 -0.08 0.85 -0.75 4.62 4.64 3dxmB1 PHE 266 HB2 -0.01 0.13 0.06 -0.04 3.15 3.29 3dxmB1 PHE 266 HB3 -0.00 -0.01 0.06 -0.04 3.06 3.07 3dxmB1 PHE 266 HD2 -0.00 0.00 -0.02 -0.04 7.28 7.22 3dxmB1 PHE 266 HE2 0.02 0.02 -0.11 -0.04 7.38 7.27 3dxmB1 PHE 266 HZ 0.05 0.06 -0.09 -0.04 7.32 7.30 3dxmB1 GLN 267 H 0.05 0.37 -0.15 -0.55 8.47 8.19 3dxmB1 GLN 267 HA 0.07 0.19 0.74 -0.75 4.36 4.61 3dxmB1 GLN 267 HB2 -0.06 0.04 0.09 -0.04 2.15 2.18 3dxmB1 GLN 267 HB3 -0.10 -0.07 0.07 -0.04 2.02 1.88 3dxmB1 GLN 267 HG2 0.11 0.09 -0.09 -0.04 2.40 2.47 3dxmB1 GLN 267 HG3 0.11 -0.05 -0.34 -0.04 2.39 2.07 3dxmB1 GLN 267 HE21 0.06 -0.03 -0.04 -0.04 6.97 6.91 3dxmB1 GLN 267 HE22 0.05 -0.00 -0.06 -0.04 7.69 7.64 3dxmB1 PRO 268 HA -0.10 0.13 0.34 -0.51 4.44 4.30 3dxmB1 PRO 268 HB2 0.00 0.22 -0.22 -0.04 2.28 2.25 3dxmB1 PRO 268 HB3 -0.04 -0.01 -0.19 -0.04 2.02 1.74 3dxmB1 PRO 268 HG2 -0.00 -0.19 -0.28 -0.04 2.03 1.51 3dxmB1 PRO 268 HG3 -0.04 0.08 -0.14 -0.04 2.03 1.89 3dxmB1 PRO 268 HD2 0.05 0.14 -0.16 -0.04 3.68 3.67 3dxmB1 PRO 268 HD3 0.02 0.19 -0.73 -0.04 3.65 3.08 3dxmB1 HIS 269 H 0.08 0.13 -0.27 -0.55 8.41 7.81 3dxmB1 HIS 269 HA -0.04 0.01 0.35 -0.75 4.63 4.20 3dxmB1 HIS 269 HB2 -0.02 0.01 0.05 -0.04 3.26 3.26 3dxmB1 HIS 269 HB3 -0.01 0.03 0.07 -0.04 3.20 3.24 3dxmB1 HIS 269 HD2 0.00 -0.00 -0.04 -0.04 6.97 6.88 3dxmB1 HIS 269 HE1 0.01 0.01 -0.09 -0.04 7.75 7.63 3dxmB1 LEU 270 H -0.60 0.44 -0.44 -0.55 8.37 7.23 3dxmB1 LEU 270 HA -0.33 0.01 0.33 -0.75 4.35 3.62 3dxmB1 LEU 270 HB2 -0.41 0.10 0.06 -0.04 1.64 1.34 3dxmB1 LEU 270 HB3 -0.44 -0.03 -0.01 -0.04 1.64 1.12 3dxmB1 LEU 270 HG -0.56 -0.02 0.04 -0.04 1.64 1.06 3dxmB1 LEU 270 HD13 -0.02 -0.01 -0.14 -0.04 0.93 0.72 3dxmB1 LEU 270 HD23 -0.10 -0.02 -0.02 -0.04 0.89 0.72 3dxmB1 ILE 271 H -0.26 0.53 -0.30 -0.55 8.25 7.66 3dxmB1 ILE 271 HA -0.23 0.19 0.88 -0.75 4.18 4.26 3dxmB1 ILE 271 HB -0.13 -0.03 0.16 -0.04 1.89 1.85 3dxmB1 ILE 271 HG12 -0.23 0.01 0.03 -0.04 1.49 1.26 3dxmB1 ILE 271 HG13 -0.12 0.05 -0.14 -0.04 1.21 0.96 3dxmB1 ILE 271 HG23 -0.57 -0.02 -0.10 -0.04 0.93 0.21 3dxmB1 ILE 271 HD13 -0.09 -0.03 -0.06 -0.04 0.88 0.65 3dxmB1 ASN 272 H -0.07 0.60 -0.30 -0.55 8.53 8.20 3dxmB1 ASN 272 HA 0.00 0.02 0.30 -0.75 4.76 4.34 3dxmB1 ASN 272 HB2 -0.01 -0.03 -0.28 -0.04 2.88 2.51 3dxmB1 ASN 272 HB3 -0.01 0.06 0.21 -0.04 2.79 3.00 3dxmB1 ASN 272 HD21 0.01 -0.04 0.00 -0.04 7.03 6.96 3dxmB1 ASN 272 HD22 0.01 0.01 -0.02 -0.04 7.74 7.69 3dxmB1 VAL 273 H -0.03 0.28 -0.29 -0.55 8.24 7.66 3dxmB1 VAL 273 HA -0.01 0.17 0.87 -0.75 4.13 4.40 3dxmB1 VAL 273 HB -0.05 -0.04 -0.12 -0.04 2.12 1.87 3dxmB1 VAL 273 HG13 -0.02 -0.01 -0.20 -0.04 0.97 0.70 3dxmB1 VAL 273 HG23 -0.04 0.06 -0.19 -0.04 0.95 0.75 3dxmB1 GLU 274 H -0.00 0.16 0.09 -0.55 8.60 8.31 3dxmB1 GLU 274 HA 0.02 0.11 0.62 -0.75 4.29 4.28 3dxmB1 GLU 274 HB2 0.01 0.01 0.10 -0.04 2.09 2.16 3dxmB1 GLU 274 HB3 0.01 0.01 -0.02 -0.04 1.99 1.95 3dxmB1 GLU 274 HG2 0.01 0.01 0.00 -0.04 2.34 2.32 3dxmB1 GLU 274 HG3 0.01 0.01 0.00 -0.04 2.34 2.32 3dxmB1 GLY 275 H 0.02 0.32 0.23 -0.55 8.43 8.46 3dxmB1 GLY 275 HA2 0.01 0.07 0.28 -0.51 4.01 3.86 3dxmB1 GLY 275 HA3 0.01 0.06 0.59 -0.51 4.01 4.16 3dxmB1 VAL 276 H 0.02 0.07 0.13 -0.55 8.24 7.92 3dxmB1 VAL 276 HA 0.04 0.27 1.04 -0.75 4.13 4.73 3dxmB1 VAL 276 HB 0.06 -0.00 0.11 -0.04 2.12 2.25 3dxmB1 VAL 276 HG13 0.04 0.01 -0.14 -0.04 0.97 0.84 3dxmB1 VAL 276 HG23 0.05 0.02 -0.14 -0.04 0.95 0.83 3dxmB1 GLY 277 H 0.00 -0.06 0.01 -0.55 8.43 7.83 3dxmB1 GLY 277 HA2 -0.06 0.18 0.35 -0.51 4.01 3.98 3dxmB1 GLY 277 HA3 0.03 0.32 0.80 -0.51 4.01 4.65 3dxmB1 VAL 278 H -0.23 0.72 0.28 -0.55 8.24 8.46 3dxmB1 VAL 278 HA -0.07 0.01 0.31 -0.75 4.13 3.62 3dxmB1 VAL 278 HB -0.27 0.07 0.14 -0.04 2.12 2.01 3dxmB1 VAL 278 HG13 -0.66 0.02 -0.12 -0.04 0.97 0.17 3dxmB1 VAL 278 HG23 -0.08 0.01 -0.06 -0.04 0.95 0.78 3dxmB1 ALA 279 H -0.01 0.11 -0.27 -0.55 8.40 7.68 3dxmB1 ALA 279 HA 0.13 0.11 0.46 -0.75 4.34 4.28 3dxmB1 ALA 279 HB3 0.30 0.02 0.04 -0.04 1.41 1.73 3dxmB1 GLU 280 H 0.11 0.22 -0.03 -0.55 8.60 8.35 3dxmB1 GLU 280 HA 0.15 0.04 0.37 -0.75 4.29 4.10 3dxmB1 GLU 280 HB2 0.08 0.05 0.16 -0.04 2.09 2.33 3dxmB1 GLU 280 HB3 0.08 0.06 -0.04 -0.04 1.99 2.06 3dxmB1 GLU 280 HG2 0.12 -0.04 -0.09 -0.04 2.34 2.28 3dxmB1 GLU 280 HG3 0.13 -0.02 0.08 -0.04 2.34 2.49 3dxmB1 LEU 281 H 0.07 0.59 -0.46 -0.55 8.37 8.02 3dxmB1 LEU 281 HA 0.06 0.01 0.35 -0.75 4.35 4.02 3dxmB1 LEU 281 HB2 0.02 0.00 -0.13 -0.04 1.64 1.49 3dxmB1 LEU 281 HB3 0.02 0.14 -0.05 -0.04 1.64 1.71 3dxmB1 LEU 281 HG 0.02 -0.04 -0.06 -0.04 1.64 1.52 3dxmB1 LEU 281 HD13 -0.00 -0.01 -0.23 -0.04 0.93 0.65 3dxmB1 LEU 281 HD23 0.02 -0.00 -0.15 -0.04 0.89 0.71 3dxmB1 LEU 282 H 0.09 0.51 -0.10 -0.55 8.37 8.32 3dxmB1 LEU 282 HA 0.06 -0.00 0.40 -0.75 4.35 4.06 3dxmB1 LEU 282 HB2 0.07 0.04 0.17 -0.04 1.64 1.88 3dxmB1 LEU 282 HB3 0.14 0.12 0.23 -0.04 1.64 2.08 3dxmB1 LEU 282 HG 0.18 0.01 -0.19 -0.04 1.64 1.59 3dxmB1 LEU 282 HD13 0.04 -0.01 0.03 -0.04 0.93 0.94 3dxmB1 LEU 282 HD23 0.11 -0.01 -0.04 -0.04 0.89 0.91 3dxmB1 PHE 283 H 0.28 0.55 -0.18 -0.55 8.34 8.44 3dxmB1 PHE 283 HA 0.20 0.03 0.39 -0.75 4.62 4.48 3dxmB1 PHE 283 HB2 0.10 -0.01 0.07 -0.04 3.15 3.27 3dxmB1 PHE 283 HB3 0.08 0.13 0.16 -0.04 3.06 3.39 3dxmB1 PHE 283 HD2 0.11 0.02 -0.03 -0.04 7.28 7.34 3dxmB1 PHE 283 HE2 0.12 0.02 -0.09 -0.04 7.38 7.39 3dxmB1 PHE 283 HZ -0.02 0.05 -0.23 -0.04 7.32 7.08 3dxmB1 ASN 284 H 0.17 0.56 -0.07 -0.55 8.53 8.66 3dxmB1 ASN 284 HA -0.15 0.00 0.39 -0.75 4.76 4.24 3dxmB1 ASN 284 HB2 0.05 0.10 0.14 -0.04 2.88 3.13 3dxmB1 ASN 284 HB3 0.01 -0.04 0.00 -0.04 2.79 2.72 3dxmB1 ASN 284 HD21 0.10 -0.04 -0.02 -0.04 7.03 7.02 3dxmB1 ASN 284 HD22 0.06 -0.05 -0.03 -0.04 7.74 7.68 3dxmB1 THR 285 H 0.02 0.44 -0.35 -0.55 8.28 7.84 3dxmB1 THR 285 HA -0.03 -0.01 0.43 -0.75 4.39 4.03 3dxmB1 THR 285 HB -0.03 0.12 0.16 -0.04 4.32 4.53 3dxmB1 THR 285 HG23 -0.10 -0.01 0.03 -0.04 1.22 1.10 3dxmB1 ILE 286 H -0.00 0.42 -0.07 -0.55 8.25 8.05 3dxmB1 ILE 286 HA -0.03 0.04 0.56 -0.75 4.18 4.00 3dxmB1 ILE 286 HB 0.19 0.06 0.11 -0.04 1.89 2.21 3dxmB1 ILE 286 HG12 -0.15 -0.06 -0.02 -0.04 1.49 1.22 3dxmB1 ILE 286 HG13 0.01 0.12 0.08 -0.04 1.21 1.39 3dxmB1 ILE 286 HG23 -0.45 -0.02 -0.04 -0.04 0.93 0.39 3dxmB1 ILE 286 HD13 0.30 -0.02 -0.09 -0.04 0.88 1.03 3dxmB1 GLN 287 H -0.20 0.67 0.02 -0.55 8.47 8.41 3dxmB1 GLN 287 HA -0.10 0.02 0.39 -0.75 4.36 3.91 3dxmB1 GLN 287 HB2 -0.47 0.04 0.09 -0.04 2.15 1.77 3dxmB1 GLN 287 HB3 -0.25 -0.02 -0.04 -0.04 2.02 1.66 3dxmB1 GLN 287 HG2 -1.12 0.02 -0.01 -0.04 2.40 1.25 3dxmB1 GLN 287 HG3 -0.99 -0.04 -0.06 -0.04 2.39 1.25 3dxmB1 GLN 287 HE21 0.30 -0.03 -0.05 -0.04 6.97 7.15 3dxmB1 GLN 287 HE22 0.39 -0.02 -0.08 -0.04 7.69 7.95 3dxmB1 ALA 288 H -0.08 0.38 -0.27 -0.55 8.40 7.88 3dxmB1 ALA 288 HA -0.04 0.05 0.57 -0.75 4.34 4.16 3dxmB1 ALA 288 HB3 -0.03 -0.02 0.09 -0.04 1.41 1.40 3dxmB1 ALA 289 H -0.02 0.20 -0.35 -0.55 8.40 7.68 3dxmB1 ALA 289 HA 0.02 -0.02 0.34 -0.75 4.34 3.92 3dxmB1 ALA 289 HB3 0.09 0.01 0.18 -0.04 1.41 1.65 3dxmB1 ASP 290 H -0.02 0.06 0.12 -0.55 8.40 8.01 3dxmB1 ASP 290 HA -0.05 0.07 0.44 -0.75 4.63 4.34 3dxmB1 ASP 290 HB2 -0.19 -0.10 -0.05 -0.04 2.71 2.33 3dxmB1 ASP 290 HB3 -0.12 -0.03 0.10 -0.04 2.70 2.61 3dxmB1 ILE 291 H -0.04 0.13 0.22 -0.55 8.25 8.01 3dxmB1 ILE 291 HA -0.03 0.24 0.59 -0.75 4.18 4.23 3dxmB1 ILE 291 HB -0.02 -0.05 0.13 -0.04 1.89 1.90 3dxmB1 ILE 291 HG12 -0.02 -0.01 0.13 -0.04 1.49 1.54 3dxmB1 ILE 291 HG13 -0.02 -0.01 0.07 -0.04 1.21 1.21 3dxmB1 ILE 291 HG23 -0.00 0.01 0.03 -0.04 0.93 0.92 3dxmB1 ILE 291 HD13 -0.02 0.05 0.01 -0.04 0.88 0.88 3dxmB1 ASP 292 H -0.06 0.07 -0.05 -0.55 8.40 7.82 3dxmB1 ASP 292 HA -0.03 0.17 0.53 -0.75 4.63 4.55 3dxmB1 ASP 292 HB2 -0.02 0.01 0.04 -0.04 2.71 2.69 3dxmB1 ASP 292 HB3 -0.01 0.05 0.18 -0.04 2.70 2.87 3dxmB1 THR 293 H -0.13 0.10 -0.72 -0.55 8.28 6.98 3dxmB1 THR 293 HA -0.20 0.17 0.80 -0.75 4.39 4.40 3dxmB1 THR 293 HB -0.94 0.03 0.07 -0.04 4.32 3.43 3dxmB1 THR 293 HG23 -0.20 -0.02 -0.26 -0.04 1.22 0.70 3dxmB1 ARG 294 H -0.11 0.11 -0.06 -0.55 8.46 7.85 3dxmB1 ARG 294 HA -0.17 0.11 0.36 -0.75 4.34 3.88 3dxmB1 ARG 294 HB2 -0.04 0.06 0.23 -0.04 1.90 2.11 3dxmB1 ARG 294 HB3 -0.02 -0.01 0.00 -0.04 1.80 1.73 3dxmB1 ARG 294 HG2 -0.18 -0.07 -0.07 -0.04 1.67 1.31 3dxmB1 ARG 294 HG3 -0.06 0.23 0.02 -0.04 1.67 1.82 3dxmB1 ARG 294 HD2 0.01 0.04 0.01 -0.04 3.22 3.24 3dxmB1 ARG 294 HD3 -0.00 -0.01 0.05 -0.04 3.22 3.21 3dxmB1 SER 295 H 0.01 0.12 -0.14 -0.55 8.46 7.90 3dxmB1 SER 295 HA 0.23 0.11 0.34 -0.75 4.49 4.41 3dxmB1 SER 295 HB2 0.05 -0.07 0.03 -0.04 3.95 3.92 3dxmB1 SER 295 HB3 0.11 0.05 -0.08 -0.04 3.93 3.96 3dxmB1 GLU 296 H -0.01 0.00 -0.31 -0.55 8.60 7.74 3dxmB1 GLU 296 HA 0.15 0.04 0.30 -0.75 4.29 4.03 3dxmB1 GLU 296 HB2 -0.06 -0.06 0.09 -0.04 2.09 2.02 3dxmB1 GLU 296 HB3 -0.17 0.06 0.11 -0.04 1.99 1.94 3dxmB1 GLU 296 HG2 -0.18 -0.03 0.01 -0.04 2.34 2.10 3dxmB1 GLU 296 HG3 -0.32 0.07 -0.08 -0.04 2.34 1.97 3dxmB1 PHE 297 H -0.03 0.91 -0.04 -0.55 8.34 8.63 3dxmB1 PHE 297 HA 0.09 0.00 0.36 -0.75 4.62 4.32 3dxmB1 PHE 297 HB2 -0.19 0.17 0.15 -0.04 3.15 3.24 3dxmB1 PHE 297 HB3 -0.09 -0.06 -0.03 -0.04 3.06 2.84 3dxmB1 PHE 297 HD2 -0.04 0.06 0.02 -0.04 7.28 7.27 3dxmB1 PHE 297 HE2 -0.03 0.16 0.05 -0.04 7.38 7.51 3dxmB1 PHE 297 HZ -0.05 -0.01 -0.15 -0.04 7.32 7.07 3dxmB1 TYR 298 H 0.10 0.59 -0.14 -0.55 8.29 8.30 3dxmB1 TYR 298 HA 0.16 -0.08 0.36 -0.75 4.56 4.24 3dxmB1 TYR 298 HB2 0.20 0.21 0.16 -0.04 3.06 3.59 3dxmB1 TYR 298 HB3 0.10 -0.02 0.21 -0.04 2.98 3.23 3dxmB1 TYR 298 HD2 0.30 -0.02 -0.05 -0.04 7.15 7.35 3dxmB1 TYR 298 HE2 0.20 -0.04 -0.06 -0.04 6.85 6.91 3dxmB1 LYS 299 H 0.28 0.53 -0.69 -0.55 8.42 7.99 3dxmB1 LYS 299 HA -0.01 0.44 1.03 -0.75 4.32 5.03 3dxmB1 LYS 299 HB2 -0.20 -0.07 0.23 -0.04 1.87 1.79 3dxmB1 LYS 299 HB3 -0.03 -0.10 -0.00 -0.04 1.79 1.61 3dxmB1 LYS 299 HG2 0.21 0.27 0.02 -0.04 1.46 1.91 3dxmB1 LYS 299 HG3 0.08 -0.12 -0.04 -0.04 1.46 1.33 3dxmB1 LYS 299 HD2 0.04 -0.11 -0.40 -0.04 1.69 1.18 3dxmB1 LYS 299 HD3 0.19 0.05 -0.29 -0.04 1.68 1.60 3dxmB1 LYS 299 HE2 0.11 -0.08 -0.09 -0.04 2.99 2.88 3dxmB1 LYS 299 HE3 0.15 0.06 -0.20 -0.04 2.99 2.96 3dxmB1 HIS 300 H 0.16 0.43 0.11 -0.55 8.41 8.57 3dxmB1 HIS 300 HA 0.08 0.03 0.52 -0.75 4.63 4.50 3dxmB1 HIS 300 HB2 0.20 -0.03 0.04 -0.04 3.26 3.44 3dxmB1 HIS 300 HB3 0.13 0.04 0.19 -0.04 3.20 3.51 3dxmB1 HIS 300 HD2 0.06 -0.07 0.07 -0.04 6.97 6.99 3dxmB1 HIS 300 HE1 0.05 -0.14 -0.01 -0.04 7.75 7.61 3dxmB1 ILE 301 H 0.07 0.14 0.22 -0.55 8.25 8.12 3dxmB1 ILE 301 HA 0.05 0.29 0.75 -0.75 4.18 4.52 3dxmB1 ILE 301 HB 0.06 -0.10 0.12 -0.04 1.89 1.94 3dxmB1 ILE 301 HG12 0.14 0.06 -0.03 -0.04 1.49 1.63 3dxmB1 ILE 301 HG13 0.14 0.05 0.04 -0.04 1.21 1.40 3dxmB1 ILE 301 HG23 0.05 -0.04 -0.02 -0.04 0.93 0.88 3dxmB1 ILE 301 HD13 0.19 -0.04 -0.03 -0.04 0.88 0.96 3dxmB1 VAL 302 H 0.03 0.38 0.45 -0.55 8.24 8.55 3dxmB1 VAL 302 HA 0.03 0.75 0.93 -0.75 4.13 5.08 3dxmB1 VAL 302 HB 0.04 -0.01 -0.22 -0.04 2.12 1.89 3dxmB1 VAL 302 HG13 0.03 0.05 -0.07 -0.04 0.97 0.94 3dxmB1 VAL 302 HG23 0.02 -0.00 -0.08 -0.04 0.95 0.84 3dxmB1 LEU 303 H 0.02 0.17 0.24 -0.55 8.37 8.25 3dxmB1 LEU 303 HA 0.02 0.56 1.08 -0.75 4.35 5.25 3dxmB1 LEU 303 HB2 0.02 -0.01 -0.01 -0.04 1.64 1.59 3dxmB1 LEU 303 HB3 0.02 0.01 0.16 -0.04 1.64 1.79 3dxmB1 LEU 303 HG 0.03 0.01 0.08 -0.04 1.64 1.72 3dxmB1 LEU 303 HD13 0.05 -0.00 -0.03 -0.04 0.93 0.90 3dxmB1 LEU 303 HD23 0.04 -0.09 -0.29 -0.04 0.89 0.51 3dxmB1 SER 304 H 0.01 0.37 0.31 -0.55 8.46 8.60 3dxmB1 SER 304 HA -0.00 0.05 0.36 -0.75 4.49 4.15 3dxmB1 SER 304 HB2 0.01 -0.13 0.04 -0.04 3.95 3.82 3dxmB1 SER 304 HB3 0.01 0.26 0.07 -0.04 3.93 4.22 3dxmB1 GLY 305 H -0.01 0.12 0.02 -0.55 8.43 8.02 3dxmB1 GLY 305 HA2 -0.01 -0.08 0.39 -0.51 4.01 3.80 3dxmB1 GLY 305 HA3 -0.01 0.19 0.78 -0.51 4.01 4.46 3dxmB1 GLY 306 H -0.02 0.06 0.18 -0.55 8.43 8.10 3dxmB1 GLY 306 HA2 -0.06 0.10 0.39 -0.51 4.01 3.93 3dxmB1 GLY 306 HA3 -0.05 -0.01 0.38 -0.51 4.01 3.82 3dxmB1 SER 307 H -0.05 0.07 -0.18 -0.55 8.46 7.75 3dxmB1 SER 307 HA -0.27 0.05 0.30 -0.75 4.49 3.82 3dxmB1 SER 307 HB2 0.00 -0.16 -0.04 -0.04 3.95 3.71 3dxmB1 SER 307 HB3 -0.01 0.08 -0.19 -0.04 3.93 3.77 3dxmB1 THR 308 H -0.17 0.58 -0.10 -0.55 8.28 8.04 3dxmB1 THR 308 HA 0.02 0.10 0.73 -0.75 4.39 4.48 3dxmB1 THR 308 HB 0.02 -0.04 0.10 -0.04 4.32 4.36 3dxmB1 THR 308 HG23 0.00 -0.01 -0.23 -0.04 1.22 0.94 3dxmB1 MET 309 H -0.26 0.28 0.24 -0.55 8.47 8.19 3dxmB1 MET 309 HA -0.03 0.20 0.67 -0.75 4.52 4.60 3dxmB1 MET 309 HB2 -0.14 0.02 0.11 -0.04 2.15 2.11 3dxmB1 MET 309 HB3 -0.05 0.02 0.17 -0.04 2.03 2.13 3dxmB1 MET 309 HG2 -0.05 0.05 -0.10 -0.04 2.63 2.50 3dxmB1 MET 309 HG3 -0.10 0.12 0.12 -0.04 2.56 2.66 3dxmB1 MET 309 HE3 -0.06 0.01 0.06 -0.04 2.10 2.06 3dxmB1 TYR 310 H -0.09 -0.01 -0.56 -0.55 8.29 7.08 3dxmB1 TYR 310 HA 0.08 0.25 0.40 -0.75 4.56 4.54 3dxmB1 TYR 310 HB2 0.10 -0.07 -0.08 -0.04 3.06 2.97 3dxmB1 TYR 310 HB3 0.13 -0.02 -0.18 -0.04 2.98 2.86 3dxmB1 TYR 310 HD2 0.07 0.15 -0.22 -0.04 7.15 7.10 3dxmB1 TYR 310 HE2 0.02 0.04 -0.17 -0.04 6.85 6.69 3dxmB1 PRO 311 HA 0.08 0.00 0.47 -0.51 4.44 4.48 3dxmB1 PRO 311 HB2 0.08 -0.04 0.12 -0.04 2.28 2.41 3dxmB1 PRO 311 HB3 0.02 0.00 0.11 -0.04 2.02 2.11 3dxmB1 PRO 311 HG2 0.07 0.11 0.11 -0.04 2.03 2.28 3dxmB1 PRO 311 HG3 0.06 0.06 0.14 -0.04 2.03 2.25 3dxmB1 PRO 311 HD2 0.27 0.15 0.34 -0.04 3.68 4.40 3dxmB1 PRO 311 HD3 0.16 0.30 0.34 -0.04 3.65 4.41 3dxmB1 GLY 312 H 0.07 0.14 0.22 -0.55 8.43 8.31 3dxmB1 GLY 312 HA2 0.05 -0.05 0.35 -0.51 4.01 3.85 3dxmB1 GLY 312 HA3 0.10 0.21 0.51 -0.51 4.01 4.32 3dxmB1 LEU 313 H 0.15 0.54 -0.11 -0.55 8.37 8.40 3dxmB1 LEU 313 HA 0.20 0.03 0.41 -0.75 4.35 4.24 3dxmB1 LEU 313 HB2 0.27 -0.01 -0.01 -0.04 1.64 1.85 3dxmB1 LEU 313 HB3 0.15 0.18 0.10 -0.04 1.64 2.03 3dxmB1 LEU 313 HG 0.16 0.01 -0.22 -0.04 1.64 1.55 3dxmB1 LEU 313 HD13 0.33 -0.05 -0.02 -0.04 0.93 1.15 3dxmB1 LEU 313 HD23 0.20 0.05 0.01 -0.04 0.89 1.10 3dxmB1 PRO 314 HA 0.08 0.09 0.40 -0.51 4.44 4.51 3dxmB1 PRO 314 HB2 0.04 -0.00 -0.03 -0.04 2.28 2.24 3dxmB1 PRO 314 HB3 0.04 0.10 0.01 -0.04 2.02 2.13 3dxmB1 PRO 314 HG2 0.04 0.12 0.05 -0.04 2.03 2.19 3dxmB1 PRO 314 HG3 0.06 0.11 0.03 -0.04 2.03 2.18 3dxmB1 PRO 314 HD2 0.07 -0.04 0.09 -0.04 3.68 3.76 3dxmB1 PRO 314 HD3 0.09 0.24 0.16 -0.04 3.65 4.10 3dxmB1 SER 315 H 0.08 0.09 -0.56 -0.55 8.46 7.52 3dxmB1 SER 315 HA 0.07 0.10 0.49 -0.75 4.49 4.39 3dxmB1 SER 315 HB2 0.08 0.12 0.09 -0.04 3.95 4.20 3dxmB1 SER 315 HB3 0.04 -0.01 -0.01 -0.04 3.93 3.90 3dxmB1 ARG 316 H 0.13 0.66 0.04 -0.55 8.46 8.74 3dxmB1 ARG 316 HA -0.05 0.00 0.44 -0.75 4.34 3.98 3dxmB1 ARG 316 HB2 -0.05 0.14 0.08 -0.04 1.90 2.03 3dxmB1 ARG 316 HB3 -0.00 0.05 0.15 -0.04 1.80 1.95 3dxmB1 ARG 316 HG2 -0.93 -0.01 -0.04 -0.04 1.67 0.65 3dxmB1 ARG 316 HG3 -0.83 -0.09 -0.24 -0.04 1.67 0.47 3dxmB1 ARG 316 HD2 -0.37 -0.10 0.17 -0.04 3.22 2.89 3dxmB1 ARG 316 HD3 -0.36 0.19 0.15 -0.04 3.22 3.16 3dxmB1 LEU 317 H 0.12 0.57 -0.29 -0.55 8.37 8.23 3dxmB1 LEU 317 HA 0.19 -0.07 0.37 -0.75 4.35 4.09 3dxmB1 LEU 317 HB2 0.11 0.14 0.09 -0.04 1.64 1.94 3dxmB1 LEU 317 HB3 0.12 -0.02 -0.05 -0.04 1.64 1.65 3dxmB1 LEU 317 HG 0.29 0.13 0.01 -0.04 1.64 2.03 3dxmB1 LEU 317 HD13 0.11 -0.01 -0.11 -0.04 0.93 0.88 3dxmB1 LEU 317 HD23 0.24 -0.03 -0.09 -0.04 0.89 0.97 3dxmB1 GLU 318 H 0.06 0.46 -0.18 -0.55 8.60 8.39 3dxmB1 GLU 318 HA -0.01 0.01 0.36 -0.75 4.29 3.89 3dxmB1 GLU 318 HB2 0.05 0.13 0.26 -0.04 2.09 2.49 3dxmB1 GLU 318 HB3 -0.01 -0.05 0.00 -0.04 1.99 1.89 3dxmB1 GLU 318 HG2 -0.04 -0.05 -0.00 -0.04 2.34 2.21 3dxmB1 GLU 318 HG3 0.02 0.19 0.14 -0.04 2.34 2.65 3dxmB1 ARG 319 H 0.03 0.62 -0.11 -0.55 8.46 8.45 3dxmB1 ARG 319 HA -0.02 0.01 0.45 -0.75 4.34 4.03 3dxmB1 ARG 319 HB2 -0.03 -0.02 0.09 -0.04 1.90 1.90 3dxmB1 ARG 319 HB3 -0.25 0.13 0.16 -0.04 1.80 1.80 3dxmB1 ARG 319 HG2 -0.24 -0.01 -0.18 -0.04 1.67 1.20 3dxmB1 ARG 319 HG3 -0.14 -0.05 0.05 -0.04 1.67 1.49 3dxmB1 ARG 319 HD2 -0.36 -0.04 -0.02 -0.04 3.22 2.76 3dxmB1 ARG 319 HD3 -1.53 0.04 -0.02 -0.04 3.22 1.67 3dxmB1 GLU 320 H -0.06 0.64 -0.08 -0.55 8.60 8.56 3dxmB1 GLU 320 HA -0.08 -0.01 0.44 -0.75 4.29 3.89 3dxmB1 GLU 320 HB2 -0.06 0.16 0.17 -0.04 2.09 2.31 3dxmB1 GLU 320 HB3 0.06 0.04 0.08 -0.04 1.99 2.13 3dxmB1 GLU 320 HG2 0.07 -0.09 -0.03 -0.04 2.34 2.24 3dxmB1 GLU 320 HG3 -0.03 -0.02 0.10 -0.04 2.34 2.34 3dxmB1 LEU 321 H 0.01 0.63 -0.16 -0.55 8.37 8.30 3dxmB1 LEU 321 HA -0.06 -0.02 0.45 -0.75 4.35 3.97 3dxmB1 LEU 321 HB2 0.00 0.17 0.11 -0.04 1.64 1.88 3dxmB1 LEU 321 HB3 0.08 -0.03 -0.00 -0.04 1.64 1.66 3dxmB1 LEU 321 HG 0.08 0.17 0.01 -0.04 1.64 1.86 3dxmB1 LEU 321 HD13 0.09 -0.00 -0.07 -0.04 0.93 0.90 3dxmB1 LEU 321 HD23 0.21 -0.03 -0.05 -0.04 0.89 0.98 3dxmB1 LYS 322 H -0.01 0.49 -0.15 -0.55 8.42 8.20 3dxmB1 LYS 322 HA 0.19 0.05 0.40 -0.75 4.32 4.21 3dxmB1 LYS 322 HB2 -0.01 0.13 0.18 -0.04 1.87 2.13 3dxmB1 LYS 322 HB3 0.04 -0.07 0.02 -0.04 1.79 1.74 3dxmB1 LYS 322 HG2 -0.08 0.02 0.07 -0.04 1.46 1.44 3dxmB1 LYS 322 HG3 -0.03 0.00 0.00 -0.04 1.46 1.40 3dxmB1 LYS 322 HD2 -0.00 -0.07 -0.00 -0.04 1.69 1.57 3dxmB1 LYS 322 HD3 -0.06 0.05 0.01 -0.04 1.68 1.64 3dxmB1 LYS 322 HE2 -0.08 0.03 0.01 -0.04 2.99 2.90 3dxmB1 LYS 322 HE3 -0.11 0.03 -0.02 -0.04 2.99 2.84 3dxmB1 GLN 323 H -0.04 0.50 -0.19 -0.55 8.47 8.20 3dxmB1 GLN 323 HA -0.02 -0.00 0.38 -0.75 4.36 3.96 3dxmB1 GLN 323 HB2 -0.08 0.19 0.16 -0.04 2.15 2.38 3dxmB1 GLN 323 HB3 -0.06 -0.06 0.02 -0.04 2.02 1.87 3dxmB1 GLN 323 HG2 -0.05 -0.07 0.03 -0.04 2.40 2.28 3dxmB1 GLN 323 HG3 -0.06 0.23 0.11 -0.04 2.39 2.62 3dxmB1 GLN 323 HE21 -0.11 -0.06 -0.00 -0.04 6.97 6.75 3dxmB1 GLN 323 HE22 -0.08 -0.02 -0.00 -0.04 7.69 7.54 3dxmB1 LEU 324 H -0.17 0.41 -0.24 -0.55 8.37 7.82 3dxmB1 LEU 324 HA -0.26 0.03 0.52 -0.75 4.35 3.89 3dxmB1 LEU 324 HB2 -0.77 0.10 0.18 -0.04 1.64 1.11 3dxmB1 LEU 324 HB3 -1.70 -0.03 -0.02 -0.04 1.64 -0.15 3dxmB1 LEU 324 HG -0.20 0.13 0.05 -0.04 1.64 1.58 3dxmB1 LEU 324 HD13 -0.15 -0.03 -0.11 -0.04 0.93 0.60 3dxmB1 LEU 324 HD23 -0.16 -0.01 0.02 -0.04 0.89 0.70 3dxmB1 TYR 325 H -0.08 0.77 -0.01 -0.55 8.29 8.42 3dxmB1 TYR 325 HA 0.02 0.03 0.34 -0.75 4.56 4.20 3dxmB1 TYR 325 HB2 -0.05 0.11 0.10 -0.04 3.06 3.18 3dxmB1 TYR 325 HB3 -0.01 0.06 0.10 -0.04 2.98 3.09 3dxmB1 TYR 325 HD2 -0.16 -0.01 -0.14 -0.04 7.15 6.81 3dxmB1 TYR 325 HE2 -0.17 0.03 -0.07 -0.04 6.85 6.60 3dxmB1 LEU 326 H 0.09 0.65 -0.19 -0.55 8.37 8.37 3dxmB1 LEU 326 HA 0.05 -0.01 0.33 -0.75 4.35 3.97 3dxmB1 LEU 326 HB2 0.09 0.00 0.03 -0.04 1.64 1.72 3dxmB1 LEU 326 HB3 0.03 0.15 0.08 -0.04 1.64 1.85 3dxmB1 LEU 326 HG 0.02 -0.15 -0.20 -0.04 1.64 1.27 3dxmB1 LEU 326 HD13 0.03 -0.01 -0.08 -0.04 0.93 0.83 3dxmB1 LEU 326 HD23 -0.01 0.03 -0.38 -0.04 0.89 0.50 3dxmB1 GLU 327 H -0.05 0.33 -0.43 -0.55 8.60 7.91 3dxmB1 GLU 327 HA -0.03 0.13 0.53 -0.75 4.29 4.16 3dxmB1 GLU 327 HB2 -0.03 -0.03 0.03 -0.04 2.09 2.03 3dxmB1 GLU 327 HB3 -0.06 0.12 0.18 -0.04 1.99 2.19 3dxmB1 GLU 327 HG2 -0.02 0.02 -0.30 -0.04 2.34 2.00 3dxmB1 GLU 327 HG3 -0.02 -0.01 -0.02 -0.04 2.34 2.26 3dxmB1 ARG 328 H -0.06 0.83 0.11 -0.55 8.46 8.79 3dxmB1 ARG 328 HA 0.00 0.17 0.80 -0.75 4.34 4.57 3dxmB1 ARG 328 HB2 0.22 0.07 0.06 -0.04 1.90 2.21 3dxmB1 ARG 328 HB3 0.14 -0.02 0.17 -0.04 1.80 2.04 3dxmB1 ARG 328 HG2 0.03 0.01 -0.06 -0.04 1.67 1.60 3dxmB1 ARG 328 HG3 -0.02 -0.02 0.01 -0.04 1.67 1.60 3dxmB1 ARG 328 HD2 0.17 -0.01 0.01 -0.04 3.22 3.35 3dxmB1 ARG 328 HD3 0.15 -0.01 0.01 -0.04 3.22 3.34 3dxmB1 VAL 329 H -0.12 0.00 -0.33 -0.55 8.24 7.24 3dxmB1 VAL 329 HA -0.14 0.18 0.84 -0.75 4.13 4.26 3dxmB1 VAL 329 HB -0.96 0.17 0.09 -0.04 2.12 1.38 3dxmB1 VAL 329 HG13 -0.49 -0.01 -0.06 -0.04 0.97 0.36 3dxmB1 VAL 329 HG23 -0.06 -0.02 -0.23 -0.04 0.95 0.60 3dxmB1 LEU 330 H -0.19 0.39 0.10 -0.55 8.37 8.13 3dxmB1 LEU 330 HA -0.08 0.22 0.77 -0.75 4.35 4.50 3dxmB1 LEU 330 HB2 -0.02 0.05 0.10 -0.04 1.64 1.74 3dxmB1 LEU 330 HB3 0.01 -0.05 0.12 -0.04 1.64 1.68 3dxmB1 LEU 330 HG -0.15 0.08 -0.20 -0.04 1.64 1.33 3dxmB1 LEU 330 HD13 0.20 0.01 -0.25 -0.04 0.93 0.85 3dxmB1 LEU 330 HD23 0.01 0.03 -0.17 -0.04 0.89 0.71 3dxmB1 LYS 331 H -0.07 0.04 -0.43 -0.55 8.42 7.42 3dxmB1 LYS 331 HA -0.03 0.16 0.30 -0.75 4.32 4.00 3dxmB1 GLY 332 H -0.01 0.01 -1.05 -0.55 8.43 6.84 3dxmB1 GLY 332 HA2 -0.00 0.01 0.15 -0.51 4.01 3.65 3dxmB1 GLY 332 HA3 -0.00 0.13 0.78 -0.51 4.01 4.41 3dxmB1 ASP 333 H 0.00 0.61 0.10 -0.55 8.40 8.56 3dxmB1 ASP 333 HA 0.01 0.01 0.45 -0.75 4.63 4.35 3dxmB1 VAL 334 H 0.02 0.42 0.29 -0.55 8.24 8.42 3dxmB1 VAL 334 HA 0.04 0.03 0.27 -0.75 4.13 3.72 3dxmB1 GLU 335 H 0.02 0.09 -0.29 -0.55 8.60 7.88 3dxmB1 GLU 335 HA 0.03 0.02 0.34 -0.75 4.29 3.93 3dxmB1 LYS 336 H 0.06 0.07 0.46 -0.55 8.42 8.45 3dxmB1 LYS 336 HA 0.07 -0.00 0.39 -0.75 4.32 4.02 3dxmB1 LEU 337 H 0.08 0.31 0.36 -0.55 8.37 8.58 3dxmB1 LEU 337 HA 0.23 0.15 0.52 -0.75 4.35 4.49 3dxmB1 LEU 337 HB2 0.11 0.06 0.14 -0.04 1.64 1.91 3dxmB1 LEU 337 HB3 0.09 -0.03 0.11 -0.04 1.64 1.77 3dxmB1 LEU 337 HG 0.23 -0.01 0.00 -0.04 1.64 1.83 3dxmB1 LEU 337 HD13 0.08 -0.01 -0.03 -0.04 0.93 0.93 3dxmB1 LEU 337 HD23 0.19 -0.00 -0.01 -0.04 0.89 1.02 3dxmB1 SER 338 H 0.07 0.05 0.10 -0.55 8.46 8.13 3dxmB1 SER 338 HA 0.03 0.06 0.34 -0.75 4.49 4.17 3dxmB1 SER 338 HB2 0.03 0.02 0.07 -0.04 3.95 4.03 3dxmB1 SER 338 HB3 0.04 -0.07 0.10 -0.04 3.93 3.96 3dxmB1 LYS 339 H 0.08 0.03 -0.75 -0.55 8.42 7.23 3dxmB1 LYS 339 HA 0.05 0.14 0.59 -0.75 4.32 4.35 3dxmB1 PHE 340 H 0.12 0.73 -0.41 -0.55 8.34 8.23 3dxmB1 PHE 340 HA -0.07 0.08 0.83 -0.75 4.62 4.70 3dxmB1 PHE 340 HB2 -0.12 -0.02 0.07 -0.04 3.15 3.04 3dxmB1 PHE 340 HB3 -0.13 0.09 0.21 -0.04 3.06 3.20 3dxmB1 PHE 340 HD2 -0.29 -0.04 -0.04 -0.04 7.28 6.87 3dxmB1 PHE 340 HE2 -0.29 0.01 -0.14 -0.04 7.38 6.92 3dxmB1 PHE 340 HZ -1.11 -0.03 -0.09 -0.04 7.32 6.04 3dxmB1 LYS 341 H 0.12 0.14 -0.03 -0.55 8.42 8.10 3dxmB1 LYS 341 HA -0.20 0.09 0.60 -0.75 4.32 4.05 3dxmB1 ILE 342 H -0.31 0.22 0.23 -0.55 8.25 7.84 3dxmB1 ILE 342 HA -0.24 0.29 0.87 -0.75 4.18 4.34 3dxmB1 ILE 342 HB -0.38 -0.05 0.10 -0.04 1.89 1.52 3dxmB1 ILE 342 HG12 -1.54 0.12 -0.37 -0.04 1.49 -0.33 3dxmB1 ILE 342 HG13 -1.15 -0.01 -0.14 -0.04 1.21 -0.13 3dxmB1 ILE 342 HG23 -0.14 -0.01 -0.14 -0.04 0.93 0.61 3dxmB1 ILE 342 HD13 -0.24 -0.01 -0.04 -0.04 0.88 0.55 3dxmB1 ARG 343 H -0.03 0.83 0.29 -0.55 8.46 8.99 3dxmB1 ARG 343 HA -0.06 0.03 0.77 -0.75 4.34 4.33 3dxmB1 ILE 344 H -0.02 0.12 0.09 -0.55 8.25 7.89 3dxmB1 ILE 344 HA 0.02 0.19 0.88 -0.75 4.18 4.52 3dxmB1 ILE 344 HB 0.01 -0.07 0.12 -0.04 1.89 1.91 3dxmB1 ILE 344 HG12 0.02 0.06 -0.15 -0.04 1.49 1.38 3dxmB1 ILE 344 HG13 -0.00 -0.04 -0.01 -0.04 1.21 1.13 3dxmB1 ILE 344 HG23 0.04 0.00 -0.16 -0.04 0.93 0.77 3dxmB1 ILE 344 HD13 0.05 0.06 -0.01 -0.04 0.88 0.94 3dxmB1 GLU 345 H 0.00 0.72 0.31 -0.55 8.60 9.09 3dxmB1 GLU 345 HA -0.01 -0.02 0.63 -0.75 4.29 4.14 3dxmB1 ASP 346 H 0.00 0.13 0.04 -0.55 8.40 8.02 3dxmB1 ASP 346 HA 0.02 0.01 0.68 -0.75 4.63 4.58 3dxmB1 ASP 346 HB2 0.02 0.00 0.20 -0.04 2.71 2.88 3dxmB1 ASP 346 HB3 0.03 -0.01 0.01 -0.04 2.70 2.69 3dxmB1 PRO 347 HA 0.00 0.05 0.35 -0.51 4.44 4.33 3dxmB1 PRO 347 HB2 0.01 -0.04 0.10 -0.04 2.28 2.30 3dxmB1 PRO 347 HB3 0.01 0.00 0.14 -0.04 2.02 2.13 3dxmB1 PRO 347 HG2 0.01 0.13 -0.04 -0.04 2.03 2.09 3dxmB1 PRO 347 HG3 0.01 0.05 0.02 -0.04 2.03 2.08 3dxmB1 PRO 347 HD2 0.01 0.12 0.00 -0.04 3.68 3.77 3dxmB1 PRO 347 HD3 0.01 0.08 -0.01 -0.04 3.65 3.69 3dxmB1 PRO 348 HA 0.00 0.16 0.57 -0.51 4.44 4.66 3dxmB1 PRO 348 HB2 0.00 -0.00 0.11 -0.04 2.28 2.35 3dxmB1 PRO 348 HB3 0.00 0.02 0.11 -0.04 2.02 2.11 3dxmB1 PRO 348 HG2 0.00 0.01 -0.01 -0.04 2.03 2.00 3dxmB1 PRO 348 HG3 0.00 0.02 0.06 -0.04 2.03 2.08 3dxmB1 PRO 348 HD2 0.01 0.09 0.20 -0.04 3.68 3.94 3dxmB1 PRO 348 HD3 0.00 0.12 0.18 -0.04 3.65 3.91 3dxmB1 ARG 349 H 0.00 0.22 -0.34 -0.55 8.46 7.79 3dxmB1 ARG 349 HA 0.00 0.19 0.51 -0.75 4.34 4.28