============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. TYR 12 0.840 39.083 31.040 3.321 -99.200 -91.000 HIS 16 0.900 44.042 29.129 2.025 -99.200 -91.000 TYR 26 0.840 54.342 20.526 12.230 -99.200 -91.000 PHE 34 1.000 34.977 15.203 -0.778 -99.200 -91.000 HIS 35 0.900 27.496 20.398 5.035 -99.200 -91.000 PHE 38 1.000 34.147 21.161 -7.535 -99.200 -91.000 PHE 61 1.000 40.046 13.445 1.671 -99.200 -91.000 PHE 76 1.000 41.868 9.448 16.464 -99.200 -91.000 TYR 79 0.840 46.303 7.308 8.721 -99.200 -91.000 PHE 81 1.000 45.661 10.565 13.319 -99.200 -91.000 HIS 86 0.900 36.740 19.330 15.373 -99.200 -91.000 PHE 87 1.000 41.556 24.033 10.491 -99.200 -91.000 TYR 103 0.840 24.672 25.790 12.088 -99.200 -91.000 TYR 104 0.840 22.817 23.878 19.542 -99.200 -91.000 HIS 121 0.900 42.413 4.684 19.259 -99.200 -91.000 PHE 128 1.000 36.626 24.343 18.795 -99.200 -91.000 TYR 135 0.840 36.362 37.390 22.817 -99.200 -91.000 TYR 140 0.840 36.832 44.780 27.450 -99.200 -91.000 HIS 147 0.900 34.007 41.146 25.746 -99.200 -91.000 TYR 156 0.840 29.649 29.406 13.789 -99.200 -91.000 PHE 161 1.000 30.321 30.033 26.644 -99.200 -91.000 PHE 162 1.000 26.113 25.952 24.644 -99.200 -91.000 TRP 177 1.040 42.529 15.408 27.253 -99.200 -91.000 TRP6 177 1.020 41.950 15.672 24.955 -99.200 -91.000 TYR 184 0.840 40.021 29.948 13.302 -99.200 -91.000 PHE 185 1.000 38.951 38.768 16.964 -99.200 -91.000 HIS 191 0.900 49.688 29.532 -1.511 -99.200 -91.000 TYR 210 0.840 26.918 40.144 -2.579 -99.200 -91.000 PHE 225 1.000 23.895 42.740 4.648 -99.200 -91.000 TYR 229 0.840 25.606 48.807 12.660 -99.200 -91.000 TYR 240 0.840 36.842 42.407 7.139 -99.200 -91.000 HIS 242 0.900 46.482 36.414 3.347 -99.200 -91.000 HIS 250 0.900 44.818 27.239 12.718 -99.200 -91.000 TYR 266 0.840 47.384 31.448 23.252 -99.200 -91.000 TYR 274 0.840 41.851 48.050 7.508 -99.200 -91.000 TYR 293 0.840 28.854 52.201 -1.606 -99.200 -91.000 TYR 307 0.840 38.754 47.405 17.194 -99.200 -91.000 TRP 319 1.040 50.269 33.860 14.263 -99.200 -91.000 TRP6 319 1.020 48.393 35.256 14.575 -99.200 -91.000 TRP 333 1.040 41.454 41.083 -8.923 -99.200 -91.000 TRP6 333 1.020 39.175 40.899 -9.545 -99.200 -91.000 TRP 335 1.040 39.637 32.181 -4.499 -99.200 -91.000 TRP6 335 1.020 39.783 29.986 -5.395 -99.200 -91.000 PHE 343 1.000 39.187 25.163 -4.631 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i3mB1 GLU 3 H 0.03 0.20 0.12 -0.55 8.60 8.40 1i3mB1 GLU 3 HA 0.05 0.23 0.89 -0.75 4.29 4.71 1i3mB1 GLU 3 HB2 0.03 0.03 0.08 -0.04 2.09 2.19 1i3mB1 GLU 3 HB3 0.02 0.02 -0.12 -0.04 1.99 1.87 1i3mB1 GLU 3 HG2 0.04 0.02 -0.05 -0.04 2.34 2.31 1i3mB1 GLU 3 HG3 0.02 0.01 0.01 -0.04 2.34 2.33 1i3mB1 LYS 4 H 0.05 0.19 0.29 -0.55 8.42 8.40 1i3mB1 LYS 4 HA 0.11 0.24 0.59 -0.75 4.32 4.51 1i3mB1 LYS 4 HB2 0.14 -0.04 -0.07 -0.04 1.87 1.87 1i3mB1 LYS 4 HB3 0.14 0.04 -0.02 -0.04 1.79 1.91 1i3mB1 LYS 4 HG2 0.05 -0.06 0.05 -0.04 1.46 1.46 1i3mB1 LYS 4 HG3 0.00 -0.03 0.05 -0.04 1.46 1.44 1i3mB1 LYS 4 HD2 -0.03 -0.04 -0.12 -0.04 1.69 1.46 1i3mB1 LYS 4 HD3 0.04 0.09 -0.17 -0.04 1.68 1.59 1i3mB1 LYS 4 HE2 0.13 -0.01 -0.01 -0.04 2.99 3.05 1i3mB1 LYS 4 HE3 0.10 -0.00 -0.05 -0.04 2.99 2.99 1i3mB1 VAL 5 H 0.10 0.64 0.36 -0.55 8.24 8.80 1i3mB1 VAL 5 HA 0.03 0.19 1.03 -0.75 4.13 4.64 1i3mB1 VAL 5 HB 0.01 -0.07 0.02 -0.04 2.12 2.03 1i3mB1 VAL 5 HG13 -0.06 -0.01 -0.30 -0.04 0.97 0.55 1i3mB1 VAL 5 HG23 0.06 0.03 -0.12 -0.04 0.95 0.87 1i3mB1 LEU 6 H -0.35 0.67 0.39 -0.55 8.37 8.53 1i3mB1 LEU 6 HA -0.39 0.22 0.83 -0.75 4.35 4.25 1i3mB1 LEU 6 HB2 -2.25 0.05 0.05 -0.04 1.64 -0.56 1i3mB1 LEU 6 HB3 -0.69 0.02 0.23 -0.04 1.64 1.16 1i3mB1 LEU 6 HG -0.26 -0.13 -0.33 -0.04 1.64 0.88 1i3mB1 LEU 6 HD13 -0.34 0.05 -0.09 -0.04 0.93 0.50 1i3mB1 LEU 6 HD23 -0.37 0.00 -0.09 -0.04 0.89 0.39 1i3mB1 VAL 7 H -0.12 0.83 0.44 -0.55 8.24 8.85 1i3mB1 VAL 7 HA 0.02 0.26 1.16 -0.75 4.13 4.82 1i3mB1 VAL 7 HB 0.03 -0.08 0.18 -0.04 2.12 2.21 1i3mB1 VAL 7 HG13 0.24 -0.02 -0.10 -0.04 0.97 1.06 1i3mB1 VAL 7 HG23 0.01 0.05 -0.18 -0.04 0.95 0.80 1i3mB1 THR 8 H 0.08 0.60 0.33 -0.55 8.28 8.75 1i3mB1 THR 8 HA 0.07 0.13 0.85 -0.75 4.39 4.68 1i3mB1 THR 8 HB 0.17 -0.04 0.15 -0.04 4.32 4.56 1i3mB1 THR 8 HG23 0.06 0.07 -0.02 -0.04 1.22 1.29 1i3mB1 GLY 9 H 0.09 0.40 0.38 -0.55 8.43 8.74 1i3mB1 GLY 9 HA2 0.06 -0.07 0.48 -0.51 4.01 3.97 1i3mB1 GLY 9 HA3 0.12 0.04 0.37 -0.51 4.01 4.03 1i3mB1 GLY 10 H 0.07 0.41 -0.22 -0.55 8.43 8.15 1i3mB1 GLY 10 HA2 -0.06 0.03 0.15 -0.51 4.01 3.62 1i3mB1 GLY 10 HA3 0.02 0.16 0.14 -0.51 4.01 3.82 1i3mB1 ALA 11 H -0.04 -0.01 -0.56 -0.55 8.40 7.24 1i3mB1 ALA 11 HA -0.16 0.23 0.70 -0.75 4.34 4.36 1i3mB1 ALA 11 HB3 -0.23 -0.02 -0.03 -0.04 1.41 1.09 1i3mB1 GLY 12 H -0.08 0.38 -0.24 -0.55 8.43 7.95 1i3mB1 GLY 12 HA2 0.02 0.22 0.48 -0.51 4.01 4.22 1i3mB1 GLY 12 HA3 -0.01 0.02 0.34 -0.51 4.01 3.85 1i3mB1 TYR 13 H 0.14 0.16 0.14 -0.55 8.29 8.18 1i3mB1 TYR 13 HA -0.01 0.18 0.32 -0.75 4.56 4.30 1i3mB1 TYR 13 HB2 -0.02 0.03 0.13 -0.04 3.06 3.16 1i3mB1 TYR 13 HB3 -0.05 -0.08 0.17 -0.04 2.98 2.99 1i3mB1 TYR 13 HD2 -0.05 0.02 -0.12 -0.04 7.15 6.95 1i3mB1 TYR 13 HE2 -0.19 0.08 -0.10 -0.04 6.85 6.60 1i3mB1 ILE 14 H -0.17 0.11 -0.01 -0.55 8.25 7.63 1i3mB1 ILE 14 HA -0.56 0.12 0.44 -0.75 4.18 3.42 1i3mB1 ILE 14 HB -0.36 0.02 0.02 -0.04 1.89 1.53 1i3mB1 ILE 14 HG12 -0.54 0.00 -0.04 -0.04 1.49 0.87 1i3mB1 ILE 14 HG13 -0.24 -0.10 0.03 -0.04 1.21 0.86 1i3mB1 ILE 14 HG23 -0.47 0.02 -0.14 -0.04 0.93 0.31 1i3mB1 ILE 14 HD13 -0.14 0.03 -0.01 -0.04 0.88 0.72 1i3mB1 GLY 15 H -0.60 0.00 -0.31 -0.55 8.43 6.98 1i3mB1 GLY 15 HA2 -1.56 0.08 0.24 -0.51 4.01 2.27 1i3mB1 GLY 15 HA3 -0.66 0.10 0.15 -0.51 4.01 3.09 1i3mB1 SER 16 H -0.21 0.54 -0.42 -0.55 8.46 7.83 1i3mB1 SER 16 HA -0.17 0.11 0.36 -0.75 4.49 4.04 1i3mB1 SER 16 HB2 -0.20 -0.05 -0.08 -0.04 3.95 3.58 1i3mB1 SER 16 HB3 -0.15 0.02 -0.08 -0.04 3.93 3.67 1i3mB1 HIS 17 H -0.08 0.35 -0.32 -0.55 8.41 7.81 1i3mB1 HIS 17 HA -0.11 0.04 0.41 -0.75 4.63 4.21 1i3mB1 HIS 17 HB2 -0.28 0.13 0.07 -0.04 3.26 3.14 1i3mB1 HIS 17 HB3 -0.11 -0.04 -0.10 -0.04 3.20 2.92 1i3mB1 HIS 17 HD2 0.08 -0.02 -0.10 -0.04 6.97 6.90 1i3mB1 HIS 17 HE1 -0.06 -0.05 -0.16 -0.04 7.75 7.43 1i3mB1 THR 18 H -0.23 0.43 -0.30 -0.55 8.28 7.63 1i3mB1 THR 18 HA -0.04 0.02 0.53 -0.75 4.39 4.14 1i3mB1 THR 18 HB -0.21 0.06 0.10 -0.04 4.32 4.22 1i3mB1 THR 18 HG23 0.04 0.01 -0.11 -0.04 1.22 1.13 1i3mB1 VAL 19 H -0.12 0.71 -0.05 -0.55 8.24 8.23 1i3mB1 VAL 19 HA -0.02 0.01 0.35 -0.75 4.13 3.72 1i3mB1 VAL 19 HB -0.10 0.10 0.12 -0.04 2.12 2.20 1i3mB1 VAL 19 HG13 -0.03 -0.01 -0.16 -0.04 0.97 0.73 1i3mB1 VAL 19 HG23 -0.04 0.02 -0.03 -0.04 0.95 0.86 1i3mB1 LEU 20 H -0.10 0.45 -0.30 -0.55 8.37 7.88 1i3mB1 LEU 20 HA -0.06 0.06 0.35 -0.75 4.35 3.95 1i3mB1 LEU 20 HB2 -0.18 0.00 0.10 -0.04 1.64 1.52 1i3mB1 LEU 20 HB3 -0.08 0.08 0.14 -0.04 1.64 1.74 1i3mB1 LEU 20 HG -0.09 0.06 0.01 -0.04 1.64 1.58 1i3mB1 LEU 20 HD13 -0.50 -0.03 -0.03 -0.04 0.93 0.33 1i3mB1 LEU 20 HD23 0.08 -0.01 -0.25 -0.04 0.89 0.67 1i3mB1 GLU 21 H 0.00 0.44 -0.20 -0.55 8.60 8.31 1i3mB1 GLU 21 HA 0.06 0.02 0.36 -0.75 4.29 3.98 1i3mB1 GLU 21 HB2 0.04 0.08 0.05 -0.04 2.09 2.22 1i3mB1 GLU 21 HB3 0.08 -0.02 -0.05 -0.04 1.99 1.95 1i3mB1 GLU 21 HG2 0.07 0.23 0.08 -0.04 2.34 2.68 1i3mB1 GLU 21 HG3 0.09 -0.13 -0.11 -0.04 2.34 2.15 1i3mB1 LEU 22 H 0.02 0.62 -0.23 -0.55 8.37 8.23 1i3mB1 LEU 22 HA 0.09 0.00 0.32 -0.75 4.35 4.01 1i3mB1 LEU 22 HB2 0.02 0.08 0.09 -0.04 1.64 1.79 1i3mB1 LEU 22 HB3 0.06 -0.05 -0.15 -0.04 1.64 1.47 1i3mB1 LEU 22 HG -0.05 0.09 -0.06 -0.04 1.64 1.58 1i3mB1 LEU 22 HD13 -0.02 -0.04 -0.19 -0.04 0.93 0.64 1i3mB1 LEU 22 HD23 -0.39 -0.01 -0.10 -0.04 0.89 0.34 1i3mB1 LEU 23 H 0.04 0.60 -0.14 -0.55 8.37 8.32 1i3mB1 LEU 23 HA 0.07 0.20 0.41 -0.75 4.35 4.27 1i3mB1 LEU 23 HB2 0.01 0.08 0.15 -0.04 1.64 1.84 1i3mB1 LEU 23 HB3 0.02 -0.02 -0.02 -0.04 1.64 1.57 1i3mB1 LEU 23 HG 0.02 0.04 0.03 -0.04 1.64 1.68 1i3mB1 LEU 23 HD13 -0.02 -0.05 -0.19 -0.04 0.93 0.64 1i3mB1 LEU 23 HD23 0.03 0.03 0.00 -0.04 0.89 0.91 1i3mB1 GLU 24 H 0.06 0.51 -0.17 -0.55 8.60 8.45 1i3mB1 GLU 24 HA 0.04 0.08 0.46 -0.75 4.29 4.12 1i3mB1 GLU 24 HB2 0.07 0.04 0.08 -0.04 2.09 2.24 1i3mB1 GLU 24 HB3 0.06 -0.07 0.07 -0.04 1.99 2.01 1i3mB1 GLU 24 HG2 0.03 0.15 0.08 -0.04 2.34 2.56 1i3mB1 GLU 24 HG3 0.06 -0.15 -0.04 -0.04 2.34 2.17 1i3mB1 ALA 25 H 0.13 0.36 -0.41 -0.55 8.40 7.94 1i3mB1 ALA 25 HA 0.08 0.09 0.68 -0.75 4.34 4.44 1i3mB1 ALA 25 HB3 0.27 -0.03 0.08 -0.04 1.41 1.69 1i3mB1 GLY 26 H 0.07 0.37 -0.38 -0.55 8.43 7.95 1i3mB1 GLY 26 HA2 -0.00 0.04 0.29 -0.51 4.01 3.83 1i3mB1 GLY 26 HA3 -0.07 0.07 0.62 -0.51 4.01 4.12 1i3mB1 TYR 27 H 0.24 0.53 0.04 -0.55 8.29 8.55 1i3mB1 TYR 27 HA 0.02 0.18 0.70 -0.75 4.56 4.71 1i3mB1 TYR 27 HB2 0.03 -0.05 -0.07 -0.04 3.06 2.93 1i3mB1 TYR 27 HB3 0.03 -0.09 -0.03 -0.04 2.98 2.84 1i3mB1 TYR 27 HD2 0.03 0.04 -0.05 -0.04 7.15 7.14 1i3mB1 TYR 27 HE2 0.04 0.00 -0.07 -0.04 6.85 6.78 1i3mB1 LEU 28 H 0.18 0.19 0.08 -0.55 8.37 8.27 1i3mB1 LEU 28 HA 0.07 0.26 0.89 -0.75 4.35 4.81 1i3mB1 LEU 28 HB2 0.07 -0.07 0.11 -0.04 1.64 1.71 1i3mB1 LEU 28 HB3 0.05 0.00 0.00 -0.04 1.64 1.66 1i3mB1 LEU 28 HG 0.04 0.07 -0.19 -0.04 1.64 1.52 1i3mB1 LEU 28 HD13 0.03 -0.02 -0.04 -0.04 0.93 0.86 1i3mB1 LEU 28 HD23 0.04 0.04 -0.07 -0.04 0.89 0.85 1i3mB1 PRO 29 HA 0.03 0.29 0.96 -0.51 4.44 5.20 1i3mB1 PRO 29 HB2 0.01 -0.06 -0.16 -0.04 2.28 2.03 1i3mB1 PRO 29 HB3 0.01 -0.01 -0.01 -0.04 2.02 1.98 1i3mB1 PRO 29 HG2 0.02 0.00 0.02 -0.04 2.03 2.04 1i3mB1 PRO 29 HG3 0.03 0.03 -0.04 -0.04 2.03 2.01 1i3mB1 PRO 29 HD2 0.05 0.19 0.18 -0.04 3.68 4.06 1i3mB1 PRO 29 HD3 0.09 0.20 -0.52 -0.04 3.65 3.38 1i3mB1 VAL 30 H -0.04 0.62 0.33 -0.55 8.24 8.60 1i3mB1 VAL 30 HA -0.09 0.23 0.79 -0.75 4.13 4.31 1i3mB1 VAL 30 HB -0.04 -0.06 0.01 -0.04 2.12 2.00 1i3mB1 VAL 30 HG13 -0.48 -0.01 -0.22 -0.04 0.97 0.22 1i3mB1 VAL 30 HG23 -0.39 0.02 -0.22 -0.04 0.95 0.32 1i3mB1 VAL 31 H 0.01 0.77 0.32 -0.55 8.24 8.79 1i3mB1 VAL 31 HA -0.01 0.25 1.29 -0.75 4.13 4.90 1i3mB1 VAL 31 HB 0.26 0.02 0.05 -0.04 2.12 2.41 1i3mB1 VAL 31 HG13 0.14 -0.03 -0.21 -0.04 0.97 0.84 1i3mB1 VAL 31 HG23 0.03 0.03 -0.13 -0.04 0.95 0.84 1i3mB1 ILE 32 H -0.01 0.50 0.40 -0.55 8.25 8.59 1i3mB1 ILE 32 HA -0.33 0.44 1.11 -0.75 4.18 4.64 1i3mB1 ILE 32 HB -0.09 0.02 0.06 -0.04 1.89 1.84 1i3mB1 ILE 32 HG12 -0.04 0.08 -0.04 -0.04 1.49 1.45 1i3mB1 ILE 32 HG13 0.01 -0.29 0.04 -0.04 1.21 0.94 1i3mB1 ILE 32 HG23 -0.11 0.03 -0.24 -0.04 0.93 0.56 1i3mB1 ILE 32 HD13 0.02 0.02 -0.15 -0.04 0.88 0.73 1i3mB1 ASP 33 H -0.14 0.54 0.41 -0.55 8.40 8.66 1i3mB1 ASP 33 HA 0.02 -0.05 0.66 -0.75 4.63 4.50 1i3mB1 ASP 33 HB2 0.09 0.03 -0.30 -0.04 2.71 2.50 1i3mB1 ASP 33 HB3 -0.14 0.12 -0.06 -0.04 2.70 2.58 1i3mB1 ASN 34 H 0.03 0.03 0.22 -0.55 8.53 8.27 1i3mB1 ASN 34 HA 0.17 0.30 0.92 -0.75 4.76 5.39 1i3mB1 ASN 34 HB2 0.12 0.10 0.07 -0.04 2.88 3.12 1i3mB1 ASN 34 HB3 0.07 0.07 -0.08 -0.04 2.79 2.82 1i3mB1 ASN 34 HD21 0.03 0.03 0.01 -0.04 7.03 7.06 1i3mB1 ASN 34 HD22 0.06 0.03 0.02 -0.04 7.74 7.80 1i3mB1 PHE 35 H -0.18 -0.03 -0.12 -0.55 8.34 7.45 1i3mB1 PHE 35 HA 0.07 -0.05 0.25 -0.75 4.62 4.14 1i3mB1 PHE 35 HB2 0.05 0.22 -0.08 -0.04 3.15 3.30 1i3mB1 PHE 35 HB3 0.02 0.13 0.19 -0.04 3.06 3.36 1i3mB1 PHE 35 HD2 0.04 0.08 -0.33 -0.04 7.28 7.02 1i3mB1 PHE 35 HE2 0.07 -0.02 -0.15 -0.04 7.38 7.24 1i3mB1 PHE 35 HZ -0.11 0.16 -0.12 -0.04 7.32 7.21 1i3mB1 HIS 36 H 0.20 -0.12 -0.41 -0.55 8.41 7.54 1i3mB1 HIS 36 HA 0.09 0.19 0.40 -0.75 4.63 4.56 1i3mB1 HIS 36 HB2 0.05 0.02 0.05 -0.04 3.26 3.34 1i3mB1 HIS 36 HB3 0.04 -0.13 0.04 -0.04 3.20 3.11 1i3mB1 HIS 36 HD2 0.02 -0.03 -0.13 -0.04 6.97 6.79 1i3mB1 HIS 36 HE1 -0.01 0.02 0.01 -0.04 7.75 7.73 1i3mB1 ASN 37 H 0.10 -0.10 -0.32 -0.55 8.53 7.67 1i3mB1 ASN 37 HA -0.04 0.30 0.67 -0.75 4.76 4.92 1i3mB1 ASN 37 HB2 0.01 0.02 -0.10 -0.04 2.88 2.77 1i3mB1 ASN 37 HB3 0.09 -0.10 0.12 -0.04 2.79 2.85 1i3mB1 ASN 37 HD21 0.05 -0.00 0.04 -0.04 7.03 7.08 1i3mB1 ASN 37 HD22 0.07 -0.08 0.08 -0.04 7.74 7.78 1i3mB1 ALA 38 H 0.12 0.51 -0.20 -0.55 8.40 8.29 1i3mB1 ALA 38 HA 0.12 0.23 0.79 -0.75 4.34 4.72 1i3mB1 ALA 38 HB3 -0.09 -0.03 -0.10 -0.04 1.41 1.15 1i3mB1 PHE 39 H 0.26 0.12 0.14 -0.55 8.34 8.31 1i3mB1 PHE 39 HA 0.13 0.18 0.71 -0.75 4.62 4.89 1i3mB1 PHE 39 HB2 0.17 0.05 0.04 -0.04 3.15 3.38 1i3mB1 PHE 39 HB3 0.08 -0.12 0.13 -0.04 3.06 3.10 1i3mB1 PHE 39 HD2 0.07 -0.11 -0.16 -0.04 7.28 7.03 1i3mB1 PHE 39 HE2 0.05 0.08 -0.14 -0.04 7.38 7.33 1i3mB1 PHE 39 HZ 0.03 -0.03 -0.08 -0.04 7.32 7.20 1i3mB1 ARG 40 H -0.48 0.22 0.18 -0.55 8.46 7.83 1i3mB1 ARG 40 HA 0.01 -0.07 0.57 -0.75 4.34 4.10 1i3mB1 ARG 40 HB2 -0.48 -0.04 0.18 -0.04 1.90 1.52 1i3mB1 ARG 40 HB3 -0.43 0.18 0.03 -0.04 1.80 1.53 1i3mB1 ARG 40 HG2 -0.50 0.16 -0.06 -0.04 1.67 1.23 1i3mB1 ARG 40 HG3 -1.76 -0.12 -0.05 -0.04 1.67 -0.30 1i3mB1 ARG 40 HD2 -0.41 0.01 -0.00 -0.04 3.22 2.79 1i3mB1 ARG 40 HD3 -0.43 0.06 -0.03 -0.04 3.22 2.77 1i3mB1 GLY 41 H -0.09 0.26 0.18 -0.55 8.43 8.22 1i3mB1 GLY 41 HA2 -0.02 0.13 0.53 -0.51 4.01 4.15 1i3mB1 GLY 41 HA3 -0.05 -0.02 0.31 -0.51 4.01 3.74 1i3mB1 GLY 42 H -0.01 0.09 0.13 -0.55 8.43 8.08 1i3mB1 GLY 42 HA2 -0.05 0.17 0.56 -0.51 4.01 4.18 1i3mB1 GLY 42 HA3 -0.01 0.00 0.32 -0.51 4.01 3.81 1i3mB1 GLY 43 H -0.04 -0.07 -0.24 -0.55 8.43 7.54 1i3mB1 GLY 43 HA2 -0.02 0.22 0.66 -0.51 4.01 4.37 1i3mB1 GLY 43 HA3 -0.02 -0.08 0.30 -0.51 4.01 3.70 1i3mB1 SER 44 H 0.01 0.10 0.11 -0.55 8.46 8.13 1i3mB1 SER 44 HA 0.05 0.14 0.46 -0.75 4.49 4.39 1i3mB1 SER 44 HB2 0.15 0.03 -0.04 -0.04 3.95 4.04 1i3mB1 SER 44 HB3 0.08 0.05 0.09 -0.04 3.93 4.10 1i3mB1 LEU 45 H -0.03 -0.01 -0.04 -0.55 8.37 7.75 1i3mB1 LEU 45 HA -0.41 0.11 0.34 -0.75 4.35 3.63 1i3mB1 LEU 45 HB2 -0.10 -0.08 -0.04 -0.04 1.64 1.39 1i3mB1 LEU 45 HB3 -0.22 0.06 -0.12 -0.04 1.64 1.33 1i3mB1 LEU 45 HG -0.02 -0.06 0.03 -0.04 1.64 1.54 1i3mB1 LEU 45 HD13 -0.06 0.01 -0.12 -0.04 0.93 0.73 1i3mB1 LEU 45 HD23 -0.11 0.05 -0.09 -0.04 0.89 0.69 1i3mB1 PRO 46 HA 0.13 0.13 0.54 -0.51 4.44 4.73 1i3mB1 PRO 46 HB2 -0.30 -0.17 0.03 -0.04 2.28 1.80 1i3mB1 PRO 46 HB3 -0.18 0.08 0.02 -0.04 2.02 1.89 1i3mB1 PRO 46 HG2 -0.69 -0.03 -0.02 -0.04 2.03 1.25 1i3mB1 PRO 46 HG3 -0.92 0.05 -0.04 -0.04 2.03 1.08 1i3mB1 PRO 46 HD2 -1.13 0.08 0.12 -0.04 3.68 2.71 1i3mB1 PRO 46 HD3 -1.09 0.31 0.08 -0.04 3.65 2.91 1i3mB1 GLU 47 H -0.05 0.60 0.20 -0.55 8.60 8.81 1i3mB1 GLU 47 HA -0.09 0.04 0.37 -0.75 4.29 3.85 1i3mB1 GLU 47 HB2 0.20 0.10 -0.09 -0.04 2.09 2.26 1i3mB1 GLU 47 HB3 -0.10 -0.05 0.05 -0.04 1.99 1.85 1i3mB1 GLU 47 HG2 0.28 0.24 0.02 -0.04 2.34 2.83 1i3mB1 GLU 47 HG3 -0.03 -0.02 -0.13 -0.04 2.34 2.13 1i3mB1 SER 48 H -0.59 0.12 -0.12 -0.55 8.46 7.33 1i3mB1 SER 48 HA -0.62 0.13 0.38 -0.75 4.49 3.62 1i3mB1 SER 48 HB2 -0.24 0.00 0.03 -0.04 3.95 3.70 1i3mB1 SER 48 HB3 -0.65 0.01 0.14 -0.04 3.93 3.39 1i3mB1 LEU 49 H -0.27 0.13 -0.29 -0.55 8.37 7.38 1i3mB1 LEU 49 HA -0.16 0.09 0.55 -0.75 4.35 4.08 1i3mB1 LEU 49 HB2 -0.28 0.05 0.00 -0.04 1.64 1.37 1i3mB1 LEU 49 HB3 -0.15 0.04 -0.04 -0.04 1.64 1.44 1i3mB1 LEU 49 HG -0.23 -0.10 -0.04 -0.04 1.64 1.22 1i3mB1 LEU 49 HD13 -0.23 -0.02 -0.21 -0.04 0.93 0.43 1i3mB1 LEU 49 HD23 -0.12 0.08 -0.09 -0.04 0.89 0.72 1i3mB1 ARG 50 H -0.17 0.54 -0.20 -0.55 8.46 8.08 1i3mB1 ARG 50 HA -0.07 0.02 0.43 -0.75 4.34 3.96 1i3mB1 ARG 50 HB2 -0.08 0.00 -0.05 -0.04 1.90 1.73 1i3mB1 ARG 50 HB3 -0.06 0.12 0.11 -0.04 1.80 1.93 1i3mB1 ARG 50 HG2 -0.03 0.03 -0.02 -0.04 1.67 1.62 1i3mB1 ARG 50 HG3 -0.03 -0.05 0.03 -0.04 1.67 1.57 1i3mB1 ARG 50 HD2 -0.01 0.02 -0.00 -0.04 3.22 3.19 1i3mB1 ARG 50 HD3 -0.02 -0.13 0.01 -0.04 3.22 3.03 1i3mB1 ARG 51 H -0.10 0.61 -0.20 -0.55 8.46 8.22 1i3mB1 ARG 51 HA -0.02 0.05 0.43 -0.75 4.34 4.05 1i3mB1 ARG 51 HB2 -0.02 0.07 0.10 -0.04 1.90 2.01 1i3mB1 ARG 51 HB3 0.03 -0.07 -0.06 -0.04 1.80 1.66 1i3mB1 ARG 51 HG2 0.06 -0.03 -0.01 -0.04 1.67 1.65 1i3mB1 ARG 51 HG3 0.02 0.06 0.04 -0.04 1.67 1.75 1i3mB1 ARG 51 HD2 0.42 -0.01 -0.01 -0.04 3.22 3.58 1i3mB1 ARG 51 HD3 0.22 0.02 0.02 -0.04 3.22 3.44 1i3mB1 VAL 52 H -0.12 0.41 -0.14 -0.55 8.24 7.84 1i3mB1 VAL 52 HA -0.15 -0.03 0.35 -0.75 4.13 3.55 1i3mB1 VAL 52 HB -0.13 0.03 0.16 -0.04 2.12 2.14 1i3mB1 VAL 52 HG13 -0.10 -0.01 -0.20 -0.04 0.97 0.63 1i3mB1 VAL 52 HG23 -0.21 0.04 0.00 -0.04 0.95 0.74 1i3mB1 GLN 53 H -0.07 0.51 -0.37 -0.55 8.47 7.99 1i3mB1 GLN 53 HA -0.03 0.17 0.45 -0.75 4.36 4.20 1i3mB1 GLN 53 HB2 -0.04 0.06 0.16 -0.04 2.15 2.29 1i3mB1 GLN 53 HB3 -0.03 0.06 0.13 -0.04 2.02 2.14 1i3mB1 GLN 53 HG2 -0.01 -0.01 -0.11 -0.04 2.40 2.22 1i3mB1 GLN 53 HG3 -0.01 0.30 0.22 -0.04 2.39 2.86 1i3mB1 GLN 53 HE21 -0.01 -0.07 0.02 -0.04 6.97 6.87 1i3mB1 GLN 53 HE22 -0.01 0.08 0.00 -0.04 7.69 7.71 1i3mB1 GLU 54 H -0.03 0.47 -0.10 -0.55 8.60 8.40 1i3mB1 GLU 54 HA -0.01 0.00 0.40 -0.75 4.29 3.93 1i3mB1 GLU 54 HB2 -0.01 0.00 0.12 -0.04 2.09 2.17 1i3mB1 GLU 54 HB3 -0.01 0.06 0.16 -0.04 1.99 2.16 1i3mB1 GLU 54 HG2 0.00 -0.03 0.04 -0.04 2.34 2.32 1i3mB1 GLU 54 HG3 0.01 -0.04 -0.00 -0.04 2.34 2.27 1i3mB1 LEU 55 H -0.05 0.69 -0.09 -0.55 8.37 8.38 1i3mB1 LEU 55 HA -0.01 0.03 0.36 -0.75 4.35 3.98 1i3mB1 LEU 55 HB2 -0.13 0.04 0.07 -0.04 1.64 1.57 1i3mB1 LEU 55 HB3 -0.08 -0.08 -0.03 -0.04 1.64 1.41 1i3mB1 LEU 55 HG -0.05 0.16 0.01 -0.04 1.64 1.73 1i3mB1 LEU 55 HD13 -0.25 -0.07 -0.16 -0.04 0.93 0.42 1i3mB1 LEU 55 HD23 0.03 -0.02 -0.02 -0.04 0.89 0.84 1i3mB1 THR 56 H -0.04 0.57 -0.11 -0.55 8.28 8.15 1i3mB1 THR 56 HA -0.00 0.13 0.84 -0.75 4.39 4.60 1i3mB1 THR 56 HB 0.00 -0.00 -0.00 -0.04 4.32 4.27 1i3mB1 THR 56 HG23 -0.04 -0.01 0.01 -0.04 1.22 1.14 1i3mB1 GLY 57 H -0.01 0.50 -0.13 -0.55 8.43 8.25 1i3mB1 GLY 57 HA2 0.00 -0.01 0.30 -0.51 4.01 3.79 1i3mB1 GLY 57 HA3 0.00 0.02 0.39 -0.51 4.01 3.91 1i3mB1 ARG 58 H -0.00 0.15 -0.18 -0.55 8.46 7.88 1i3mB1 ARG 58 HA 0.01 0.13 0.84 -0.75 4.34 4.57 1i3mB1 ARG 58 HB2 0.01 -0.06 -0.06 -0.04 1.90 1.74 1i3mB1 ARG 58 HB3 0.02 0.01 0.06 -0.04 1.80 1.84 1i3mB1 ARG 58 HG2 0.01 0.08 -0.20 -0.04 1.67 1.52 1i3mB1 ARG 58 HG3 0.01 0.16 -0.34 -0.04 1.67 1.46 1i3mB1 ARG 58 HD2 0.02 0.03 -0.01 -0.04 3.22 3.22 1i3mB1 ARG 58 HD3 0.02 -0.05 0.00 -0.04 3.22 3.14 1i3mB1 SER 59 H 0.01 0.13 0.11 -0.55 8.46 8.17 1i3mB1 SER 59 HA 0.01 0.09 0.57 -0.75 4.49 4.40 1i3mB1 SER 59 HB2 0.02 0.02 0.03 -0.04 3.95 3.98 1i3mB1 SER 59 HB3 0.02 0.02 0.07 -0.04 3.93 4.00 1i3mB1 VAL 60 H 0.01 0.14 0.12 -0.55 8.24 7.96 1i3mB1 VAL 60 HA 0.02 0.27 0.98 -0.75 4.13 4.64 1i3mB1 VAL 60 HB -0.01 -0.07 0.06 -0.04 2.12 2.06 1i3mB1 VAL 60 HG13 0.02 -0.03 -0.31 -0.04 0.97 0.61 1i3mB1 VAL 60 HG23 -0.03 0.04 -0.14 -0.04 0.95 0.77 1i3mB1 GLU 61 H 0.04 0.36 0.10 -0.55 8.60 8.56 1i3mB1 GLU 61 HA 0.09 0.06 0.61 -0.75 4.29 4.30 1i3mB1 GLU 61 HB2 0.05 0.00 0.11 -0.04 2.09 2.21 1i3mB1 GLU 61 HB3 -0.01 0.00 0.28 -0.04 1.99 2.22 1i3mB1 GLU 61 HG2 0.09 0.00 -0.06 -0.04 2.34 2.33 1i3mB1 GLU 61 HG3 0.12 0.00 0.04 -0.04 2.34 2.45 1i3mB1 PHE 62 H 0.18 0.26 0.23 -0.55 8.34 8.46 1i3mB1 PHE 62 HA -0.02 0.25 0.96 -0.75 4.62 5.06 1i3mB1 PHE 62 HB2 -0.02 -0.01 -0.29 -0.04 3.15 2.80 1i3mB1 PHE 62 HB3 0.02 0.01 -0.04 -0.04 3.06 3.00 1i3mB1 PHE 62 HD2 0.00 -0.01 -0.26 -0.04 7.28 6.97 1i3mB1 PHE 62 HE2 0.03 -0.05 -0.20 -0.04 7.38 7.11 1i3mB1 PHE 62 HZ -0.24 -0.03 -0.10 -0.04 7.32 6.90 1i3mB1 GLU 63 H -0.91 0.62 0.31 -0.55 8.60 8.08 1i3mB1 GLU 63 HA -0.27 0.15 0.84 -0.75 4.29 4.25 1i3mB1 GLU 63 HB2 -0.11 0.01 -0.16 -0.04 2.09 1.78 1i3mB1 GLU 63 HB3 -0.17 -0.09 -0.06 -0.04 1.99 1.63 1i3mB1 GLU 63 HG2 0.03 -0.00 -0.10 -0.04 2.34 2.23 1i3mB1 GLU 63 HG3 -0.04 0.02 -0.04 -0.04 2.34 2.23 1i3mB1 GLU 64 H -0.17 0.20 0.12 -0.55 8.60 8.20 1i3mB1 GLU 64 HA -0.19 0.13 0.82 -0.75 4.29 4.30 1i3mB1 GLU 64 HB2 0.55 0.03 0.09 -0.04 2.09 2.71 1i3mB1 GLU 64 HB3 0.15 0.01 0.18 -0.04 1.99 2.29 1i3mB1 GLU 64 HG2 0.17 -0.05 -0.25 -0.04 2.34 2.17 1i3mB1 GLU 64 HG3 0.44 0.00 0.05 -0.04 2.34 2.78 1i3mB1 MET 65 H -0.04 0.36 0.28 -0.55 8.47 8.53 1i3mB1 MET 65 HA 0.03 0.10 0.48 -0.75 4.52 4.38 1i3mB1 MET 65 HB2 0.02 -0.07 0.04 -0.04 2.15 2.10 1i3mB1 MET 65 HB3 -0.01 0.22 -0.18 -0.04 2.03 2.02 1i3mB1 MET 65 HG2 -0.08 0.09 -0.32 -0.04 2.63 2.27 1i3mB1 MET 65 HG3 -0.01 -0.14 -0.39 -0.04 2.56 1.97 1i3mB1 MET 65 HE3 0.05 -0.03 -0.32 -0.04 2.10 1.76 1i3mB1 ASP 66 H 0.04 0.23 0.14 -0.55 8.40 8.26 1i3mB1 ASP 66 HA 0.04 0.08 0.83 -0.75 4.63 4.83 1i3mB1 ASP 66 HB2 0.05 0.11 0.02 -0.04 2.71 2.85 1i3mB1 ASP 66 HB3 0.04 0.00 0.08 -0.04 2.70 2.78 1i3mB1 ILE 67 H 0.05 0.14 0.12 -0.55 8.25 8.00 1i3mB1 ILE 67 HA 0.04 0.16 0.34 -0.75 4.18 3.96 1i3mB1 ILE 67 HB 0.03 0.19 0.04 -0.04 1.89 2.11 1i3mB1 ILE 67 HG12 0.07 -0.16 0.04 -0.04 1.49 1.40 1i3mB1 ILE 67 HG13 0.05 0.03 -0.18 -0.04 1.21 1.07 1i3mB1 ILE 67 HG23 0.09 -0.00 -0.01 -0.04 0.93 0.98 1i3mB1 ILE 67 HD13 0.18 0.04 -0.15 -0.04 0.88 0.91 1i3mB1 LEU 68 H 0.03 -0.04 -0.43 -0.55 8.37 7.38 1i3mB1 LEU 68 HA 0.02 0.22 0.53 -0.75 4.35 4.36 1i3mB1 LEU 68 HB2 0.02 -0.04 -0.05 -0.04 1.64 1.53 1i3mB1 LEU 68 HB3 0.02 0.05 0.06 -0.04 1.64 1.72 1i3mB1 LEU 68 HG 0.02 -0.11 -0.07 -0.04 1.64 1.45 1i3mB1 LEU 68 HD13 0.00 -0.01 -0.09 -0.04 0.93 0.80 1i3mB1 LEU 68 HD23 0.02 0.07 -0.13 -0.04 0.89 0.81 1i3mB1 ASP 69 H 0.03 0.42 -0.50 -0.55 8.40 7.80 1i3mB1 ASP 69 HA 0.02 0.14 0.79 -0.75 4.63 4.83 1i3mB1 ASP 69 HB2 0.03 -0.03 0.07 -0.04 2.71 2.74 1i3mB1 ASP 69 HB3 0.03 0.12 0.24 -0.04 2.70 3.05 1i3mB1 GLN 70 H 0.02 0.31 0.09 -0.55 8.47 8.35 1i3mB1 GLN 70 HA 0.02 0.14 0.33 -0.75 4.36 4.09 1i3mB1 GLN 70 HB2 0.01 0.07 0.09 -0.04 2.15 2.28 1i3mB1 GLN 70 HB3 0.01 -0.02 0.07 -0.04 2.02 2.05 1i3mB1 GLN 70 HG2 0.02 -0.04 -0.09 -0.04 2.40 2.25 1i3mB1 GLN 70 HG3 0.00 0.05 0.03 -0.04 2.39 2.43 1i3mB1 GLN 70 HE21 0.00 0.03 -0.03 -0.04 6.97 6.93 1i3mB1 GLN 70 HE22 0.00 0.02 -0.04 -0.04 7.69 7.64 1i3mB1 GLY 71 H 0.02 0.09 -0.13 -0.55 8.43 7.86 1i3mB1 GLY 71 HA2 0.03 0.14 0.40 -0.51 4.01 4.06 1i3mB1 GLY 71 HA3 0.03 0.07 0.27 -0.51 4.01 3.87 1i3mB1 ALA 72 H 0.04 0.06 -0.23 -0.55 8.40 7.72 1i3mB1 ALA 72 HA 0.04 0.08 0.38 -0.75 4.34 4.09 1i3mB1 ALA 72 HB3 0.04 0.04 0.07 -0.04 1.41 1.51 1i3mB1 LEU 73 H 0.06 0.44 -0.26 -0.55 8.37 8.05 1i3mB1 LEU 73 HA 0.17 -0.00 0.34 -0.75 4.35 4.11 1i3mB1 LEU 73 HB2 0.04 0.09 0.11 -0.04 1.64 1.83 1i3mB1 LEU 73 HB3 0.04 0.01 -0.03 -0.04 1.64 1.62 1i3mB1 LEU 73 HG 0.06 0.01 -0.06 -0.04 1.64 1.61 1i3mB1 LEU 73 HD13 0.01 0.01 -0.15 -0.04 0.93 0.75 1i3mB1 LEU 73 HD23 0.14 -0.03 -0.07 -0.04 0.89 0.90 1i3mB1 GLN 74 H 0.07 0.51 -0.15 -0.55 8.47 8.35 1i3mB1 GLN 74 HA 0.12 0.05 0.35 -0.75 4.36 4.13 1i3mB1 GLN 74 HB2 0.06 0.11 0.24 -0.04 2.15 2.52 1i3mB1 GLN 74 HB3 0.08 -0.01 0.01 -0.04 2.02 2.06 1i3mB1 GLN 74 HG2 0.10 0.02 0.02 -0.04 2.40 2.50 1i3mB1 GLN 74 HG3 0.06 -0.01 0.04 -0.04 2.39 2.44 1i3mB1 GLN 74 HE21 0.02 -0.05 -0.06 -0.04 6.97 6.84 1i3mB1 GLN 74 HE22 0.03 0.02 -0.04 -0.04 7.69 7.66 1i3mB1 ARG 75 H 0.07 0.48 -0.09 -0.55 8.46 8.37 1i3mB1 ARG 75 HA 0.05 0.04 0.37 -0.75 4.34 4.04 1i3mB1 ARG 75 HB2 0.05 0.04 0.11 -0.04 1.90 2.06 1i3mB1 ARG 75 HB3 0.02 -0.03 0.02 -0.04 1.80 1.77 1i3mB1 ARG 75 HG2 0.03 -0.01 0.01 -0.04 1.67 1.66 1i3mB1 ARG 75 HG3 0.04 0.21 0.05 -0.04 1.67 1.93 1i3mB1 ARG 75 HD2 0.01 0.01 -0.02 -0.04 3.22 3.19 1i3mB1 ARG 75 HD3 0.02 -0.03 -0.04 -0.04 3.22 3.13 1i3mB1 LEU 76 H 0.12 0.56 -0.25 -0.55 8.37 8.25 1i3mB1 LEU 76 HA 0.13 -0.02 0.37 -0.75 4.35 4.07 1i3mB1 LEU 76 HB2 0.13 -0.01 0.04 -0.04 1.64 1.76 1i3mB1 LEU 76 HB3 0.24 0.11 0.12 -0.04 1.64 2.07 1i3mB1 LEU 76 HG 0.24 0.05 -0.28 -0.04 1.64 1.60 1i3mB1 LEU 76 HD13 0.17 -0.02 -0.11 -0.04 0.93 0.93 1i3mB1 LEU 76 HD23 0.05 -0.03 -0.14 -0.04 0.89 0.72 1i3mB1 PHE 77 H 0.29 0.60 -0.09 -0.55 8.34 8.58 1i3mB1 PHE 77 HA -0.01 0.05 0.48 -0.75 4.62 4.38 1i3mB1 PHE 77 HB2 -0.41 0.07 0.11 -0.04 3.15 2.88 1i3mB1 PHE 77 HB3 -1.23 0.03 0.05 -0.04 3.06 1.87 1i3mB1 PHE 77 HD2 0.02 0.13 0.02 -0.04 7.28 7.40 1i3mB1 PHE 77 HE2 0.05 -0.04 -0.06 -0.04 7.38 7.28 1i3mB1 PHE 77 HZ -0.08 -0.05 -0.08 -0.04 7.32 7.07 1i3mB1 LYS 78 H 0.03 0.28 -0.41 -0.55 8.42 7.76 1i3mB1 LYS 78 HA 0.08 0.07 0.47 -0.75 4.32 4.18 1i3mB1 LYS 78 HB2 0.02 0.04 0.14 -0.04 1.87 2.03 1i3mB1 LYS 78 HB3 0.03 -0.08 0.02 -0.04 1.79 1.73 1i3mB1 LYS 78 HG2 0.26 -0.02 -0.04 -0.04 1.46 1.62 1i3mB1 LYS 78 HG3 0.13 0.43 0.07 -0.04 1.46 2.05 1i3mB1 LYS 78 HD2 0.06 -0.06 -0.07 -0.04 1.69 1.58 1i3mB1 LYS 78 HD3 0.07 -0.03 -0.03 -0.04 1.68 1.66 1i3mB1 LYS 78 HE2 0.12 0.02 -0.04 -0.04 2.99 3.05 1i3mB1 LYS 78 HE3 0.13 -0.03 -0.08 -0.04 2.99 2.97 1i3mB1 LYS 79 H -0.08 0.41 -0.06 -0.55 8.42 8.14 1i3mB1 LYS 79 HA -0.22 0.01 0.41 -0.75 4.32 3.77 1i3mB1 LYS 79 HB2 -0.19 -0.04 0.09 -0.04 1.87 1.68 1i3mB1 LYS 79 HB3 -0.30 0.06 0.12 -0.04 1.79 1.63 1i3mB1 LYS 79 HG2 -1.32 -0.01 -0.26 -0.04 1.46 -0.18 1i3mB1 LYS 79 HG3 -0.41 -0.03 0.03 -0.04 1.46 1.00 1i3mB1 LYS 79 HD2 -0.18 -0.02 -0.03 -0.04 1.69 1.42 1i3mB1 LYS 79 HD3 -0.23 -0.02 -0.06 -0.04 1.68 1.33 1i3mB1 LYS 79 HE2 -0.23 -0.02 -0.07 -0.04 2.99 2.64 1i3mB1 LYS 79 HE3 -0.20 -0.00 -0.03 -0.04 2.99 2.72 1i3mB1 TYR 80 H -0.22 0.49 -0.10 -0.55 8.29 7.90 1i3mB1 TYR 80 HA -0.29 0.17 0.97 -0.75 4.56 4.65 1i3mB1 TYR 80 HB2 -1.34 0.05 -0.12 -0.04 3.06 1.60 1i3mB1 TYR 80 HB3 -0.89 -0.08 -0.16 -0.04 2.98 1.82 1i3mB1 TYR 80 HD2 -0.16 0.12 -0.03 -0.04 7.15 7.04 1i3mB1 TYR 80 HE2 -0.03 -0.03 -0.09 -0.04 6.85 6.65 1i3mB1 SER 81 H -0.20 0.11 0.09 -0.55 8.46 7.91 1i3mB1 SER 81 HA -0.16 0.28 0.77 -0.75 4.49 4.62 1i3mB1 SER 81 HB2 -0.08 -0.05 0.20 -0.04 3.95 3.97 1i3mB1 SER 81 HB3 -0.04 -0.11 0.09 -0.04 3.93 3.82 1i3mB1 PHE 82 H -0.11 0.30 0.10 -0.55 8.34 8.08 1i3mB1 PHE 82 HA -0.04 0.14 0.89 -0.75 4.62 4.85 1i3mB1 PHE 82 HB2 -0.09 0.05 0.01 -0.04 3.15 3.08 1i3mB1 PHE 82 HB3 -0.08 0.02 -0.03 -0.04 3.06 2.93 1i3mB1 PHE 82 HD2 -0.63 0.04 -0.25 -0.04 7.28 6.41 1i3mB1 PHE 82 HE2 -0.72 -0.02 -0.25 -0.04 7.38 6.35 1i3mB1 PHE 82 HZ -0.45 -0.04 -0.18 -0.04 7.32 6.61 1i3mB1 MET 83 H 0.17 0.86 0.27 -0.55 8.47 9.22 1i3mB1 MET 83 HA 0.07 0.20 0.84 -0.75 4.52 4.89 1i3mB1 MET 83 HB2 0.06 0.03 -0.01 -0.04 2.15 2.18 1i3mB1 MET 83 HB3 0.06 -0.13 -0.39 -0.04 2.03 1.53 1i3mB1 MET 83 HG2 0.11 0.06 -0.46 -0.04 2.63 2.30 1i3mB1 MET 83 HG3 0.10 -0.05 -0.22 -0.04 2.56 2.34 1i3mB1 MET 83 HE3 0.23 -0.01 -0.10 -0.04 2.10 2.18 1i3mB1 ALA 84 H 0.08 0.21 0.27 -0.55 8.40 8.42 1i3mB1 ALA 84 HA 0.02 0.26 0.58 -0.75 4.34 4.45 1i3mB1 ALA 84 HB3 0.02 0.02 -0.13 -0.04 1.41 1.28 1i3mB1 VAL 85 H 0.01 0.60 0.34 -0.55 8.24 8.65 1i3mB1 VAL 85 HA -0.13 0.22 1.04 -0.75 4.13 4.51 1i3mB1 VAL 85 HB 0.05 0.04 0.16 -0.04 2.12 2.33 1i3mB1 VAL 85 HG13 -0.01 -0.04 -0.19 -0.04 0.97 0.68 1i3mB1 VAL 85 HG23 -0.03 0.00 -0.16 -0.04 0.95 0.73 1i3mB1 ILE 86 H -0.06 0.84 0.39 -0.55 8.25 8.87 1i3mB1 ILE 86 HA -0.06 0.20 0.97 -0.75 4.18 4.55 1i3mB1 ILE 86 HB -0.03 -0.04 0.19 -0.04 1.89 1.96 1i3mB1 ILE 86 HG12 -0.02 0.04 -0.07 -0.04 1.49 1.40 1i3mB1 ILE 86 HG13 -0.04 -0.00 -0.24 -0.04 1.21 0.89 1i3mB1 ILE 86 HG23 -0.44 -0.03 -0.14 -0.04 0.93 0.29 1i3mB1 ILE 86 HD13 -0.01 0.00 -0.14 -0.04 0.88 0.70 1i3mB1 HIS 87 H 0.01 0.78 0.32 -0.55 8.41 8.97 1i3mB1 HIS 87 HA -0.03 -0.01 1.09 -0.75 4.63 4.93 1i3mB1 HIS 87 HB2 0.06 0.05 -0.04 -0.04 3.26 3.29 1i3mB1 HIS 87 HB3 0.16 0.04 0.26 -0.04 3.20 3.62 1i3mB1 HIS 87 HD2 0.22 0.00 0.01 -0.04 6.97 7.16 1i3mB1 HIS 87 HE1 0.08 -0.08 -0.07 -0.04 7.75 7.64 1i3mB1 PHE 88 H 0.09 0.40 0.20 -0.55 8.34 8.49 1i3mB1 PHE 88 HA -0.10 0.16 0.78 -0.75 4.62 4.71 1i3mB1 PHE 88 HB2 -0.01 0.23 0.06 -0.04 3.15 3.38 1i3mB1 PHE 88 HB3 -0.01 -0.14 0.03 -0.04 3.06 2.90 1i3mB1 PHE 88 HD2 0.01 0.08 -0.09 -0.04 7.28 7.24 1i3mB1 PHE 88 HE2 -0.17 0.04 -0.15 -0.04 7.38 7.06 1i3mB1 PHE 88 HZ -0.82 0.06 -0.16 -0.04 7.32 6.36 1i3mB1 ALA 89 H 0.12 0.01 -0.22 -0.55 8.40 7.75 1i3mB1 ALA 89 HA 0.09 -0.05 0.44 -0.75 4.34 4.07 1i3mB1 ALA 89 HB3 0.17 -0.03 0.04 -0.04 1.41 1.55 1i3mB1 GLY 90 H 0.07 0.19 0.29 -0.55 8.43 8.43 1i3mB1 GLY 90 HA2 0.04 0.03 0.27 -0.51 4.01 3.84 1i3mB1 GLY 90 HA3 0.06 0.21 0.38 -0.51 4.01 4.16 1i3mB1 LEU 91 H 0.04 0.20 0.14 -0.55 8.37 8.20 1i3mB1 LEU 91 HA -0.00 0.16 0.83 -0.75 4.35 4.58 1i3mB1 LEU 91 HB2 -0.47 -0.03 0.06 -0.04 1.64 1.16 1i3mB1 LEU 91 HB3 -0.54 0.04 -0.04 -0.04 1.64 1.06 1i3mB1 LEU 91 HG -0.27 -0.04 -0.04 -0.04 1.64 1.26 1i3mB1 LEU 91 HD13 -0.57 0.00 -0.18 -0.04 0.93 0.14 1i3mB1 LEU 91 HD23 -0.38 0.03 -0.08 -0.04 0.89 0.42 1i3mB1 LYS 92 H 0.09 0.19 0.15 -0.55 8.42 8.30 1i3mB1 LYS 92 HA -0.07 0.29 1.12 -0.75 4.32 4.91 1i3mB1 LYS 92 HB2 -0.29 -0.05 0.13 -0.04 1.87 1.61 1i3mB1 LYS 92 HB3 0.02 0.11 -0.06 -0.04 1.79 1.81 1i3mB1 LYS 92 HG2 0.07 0.00 -0.02 -0.04 1.46 1.48 1i3mB1 LYS 92 HG3 0.01 0.02 -0.10 -0.04 1.46 1.34 1i3mB1 LYS 92 HD2 0.02 0.01 -0.00 -0.04 1.69 1.68 1i3mB1 LYS 92 HD3 0.09 0.01 -0.01 -0.04 1.68 1.72 1i3mB1 LYS 92 HE2 0.07 -0.00 0.01 -0.04 2.99 3.02 1i3mB1 LYS 92 HE3 0.03 0.04 -0.03 -0.04 2.99 2.99 1i3mB1 ALA 93 H -0.75 0.19 0.13 -0.55 8.40 7.42 1i3mB1 ALA 93 HA 0.05 0.08 0.86 -0.75 4.34 4.58 1i3mB1 ALA 93 HB3 -0.19 -0.01 0.08 -0.04 1.41 1.24 1i3mB1 MET 94 H 0.09 0.12 0.27 -0.55 8.47 8.41 1i3mB1 MET 94 HA 0.03 0.19 0.66 -0.75 4.52 4.66 1i3mB1 MET 94 HB2 0.09 -0.01 0.18 -0.04 2.15 2.38 1i3mB1 MET 94 HB3 0.06 0.08 0.23 -0.04 2.03 2.36 1i3mB1 MET 94 HG2 0.04 0.09 0.09 -0.04 2.63 2.81 1i3mB1 MET 94 HG3 0.04 0.04 0.12 -0.04 2.56 2.72 1i3mB1 MET 94 HE3 0.03 -0.01 -0.11 -0.04 2.10 1.97 1i3mB1 GLY 95 H -0.02 -0.07 -0.71 -0.55 8.43 7.07 1i3mB1 GLY 95 HA2 -0.04 0.03 0.22 -0.51 4.01 3.72 1i3mB1 GLY 95 HA3 -0.01 0.25 0.41 -0.51 4.01 4.16 1i3mB1 GLU 96 H 0.04 -0.12 -0.73 -0.55 8.60 7.25 1i3mB1 GLU 96 HA 0.04 0.20 0.27 -0.75 4.29 4.06 1i3mB1 GLU 96 HB2 0.27 -0.15 0.03 -0.04 2.09 2.20 1i3mB1 GLU 96 HB3 0.19 0.09 -0.10 -0.04 1.99 2.13 1i3mB1 GLU 96 HG2 0.07 0.16 -0.04 -0.04 2.34 2.49 1i3mB1 GLU 96 HG3 0.08 -0.24 -0.10 -0.04 2.34 2.04 1i3mB1 SER 97 H -0.19 -0.00 -0.12 -0.55 8.46 7.61 1i3mB1 SER 97 HA -0.69 0.08 0.22 -0.75 4.49 3.35 1i3mB1 SER 97 HB2 -0.89 0.00 -0.05 -0.04 3.95 2.97 1i3mB1 SER 97 HB3 -1.23 0.03 0.00 -0.04 3.93 2.70 1i3mB1 VAL 98 H -0.12 0.15 -0.21 -0.55 8.24 7.51 1i3mB1 VAL 98 HA -0.06 0.02 0.38 -0.75 4.13 3.71 1i3mB1 VAL 98 HB -0.04 0.09 0.05 -0.04 2.12 2.18 1i3mB1 VAL 98 HG13 -0.01 0.03 -0.07 -0.04 0.97 0.87 1i3mB1 VAL 98 HG23 -0.05 -0.02 0.05 -0.04 0.95 0.89 1i3mB1 GLN 99 H -0.01 0.47 -0.28 -0.55 8.47 8.11 1i3mB1 GLN 99 HA 0.02 0.19 0.90 -0.75 4.36 4.71 1i3mB1 GLN 99 HB2 0.04 0.02 0.01 -0.04 2.15 2.18 1i3mB1 GLN 99 HB3 0.03 -0.01 0.14 -0.04 2.02 2.14 1i3mB1 GLN 99 HG2 0.00 -0.06 -0.01 -0.04 2.40 2.30 1i3mB1 GLN 99 HG3 0.02 0.01 0.00 -0.04 2.39 2.37 1i3mB1 GLN 99 HE21 -0.00 0.02 -0.05 -0.04 6.97 6.90 1i3mB1 GLN 99 HE22 -0.01 -0.01 -0.05 -0.04 7.69 7.58 1i3mB1 LYS 100 H 0.06 0.32 -0.14 -0.55 8.42 8.10 1i3mB1 LYS 100 HA 0.08 0.22 0.73 -0.75 4.32 4.60 1i3mB1 LYS 100 HB2 0.12 -0.20 0.22 -0.04 1.87 1.97 1i3mB1 LYS 100 HB3 0.09 0.15 0.05 -0.04 1.79 2.04 1i3mB1 LYS 100 HG2 0.13 0.13 -0.28 -0.04 1.46 1.40 1i3mB1 LYS 100 HG3 0.33 -0.11 -0.23 -0.04 1.46 1.41 1i3mB1 LYS 100 HD2 0.10 0.10 -0.05 -0.04 1.69 1.80 1i3mB1 LYS 100 HD3 0.17 -0.06 -0.11 -0.04 1.68 1.64 1i3mB1 LYS 100 HE2 0.10 -0.12 -0.06 -0.04 2.99 2.86 1i3mB1 LYS 100 HE3 0.03 0.02 0.00 -0.04 2.99 3.00 1i3mB1 PRO 101 HA -0.04 -0.01 0.39 -0.51 4.44 4.27 1i3mB1 PRO 101 HB2 0.25 0.04 -0.02 -0.04 2.28 2.51 1i3mB1 PRO 101 HB3 0.14 0.02 0.10 -0.04 2.02 2.24 1i3mB1 PRO 101 HG2 0.10 0.07 0.04 -0.04 2.03 2.20 1i3mB1 PRO 101 HG3 0.07 0.16 0.05 -0.04 2.03 2.28 1i3mB1 PRO 101 HD2 0.08 0.11 -0.02 -0.04 3.68 3.81 1i3mB1 PRO 101 HD3 0.06 0.23 -0.35 -0.04 3.65 3.54 1i3mB1 LEU 102 H 0.13 0.22 -0.17 -0.55 8.37 8.00 1i3mB1 LEU 102 HA 0.23 0.07 0.43 -0.75 4.35 4.32 1i3mB1 LEU 102 HB2 0.08 0.04 0.04 -0.04 1.64 1.77 1i3mB1 LEU 102 HB3 0.09 0.03 0.01 -0.04 1.64 1.72 1i3mB1 LEU 102 HG 0.11 0.00 0.04 -0.04 1.64 1.75 1i3mB1 LEU 102 HD13 0.06 0.03 0.01 -0.04 0.93 0.98 1i3mB1 LEU 102 HD23 0.13 0.00 0.00 -0.04 0.89 0.98 1i3mB1 ASP 103 H 0.09 0.34 -0.16 -0.55 8.40 8.12 1i3mB1 ASP 103 HA -0.01 0.07 0.44 -0.75 4.63 4.38 1i3mB1 ASP 103 HB2 -0.03 0.12 0.13 -0.04 2.71 2.89 1i3mB1 ASP 103 HB3 -0.14 -0.04 0.04 -0.04 2.70 2.52 1i3mB1 TYR 104 H 0.16 0.35 -0.19 -0.55 8.29 8.05 1i3mB1 TYR 104 HA -0.03 -0.00 0.40 -0.75 4.56 4.17 1i3mB1 TYR 104 HB2 -0.31 0.14 0.07 -0.04 3.06 2.92 1i3mB1 TYR 104 HB3 -0.26 0.03 -0.12 -0.04 2.98 2.60 1i3mB1 TYR 104 HD2 0.03 0.20 -0.08 -0.04 7.15 7.26 1i3mB1 TYR 104 HE2 0.04 0.03 -0.45 -0.04 6.85 6.43 1i3mB1 TYR 105 H 0.03 0.67 0.01 -0.55 8.29 8.45 1i3mB1 TYR 105 HA 0.10 -0.01 0.55 -0.75 4.56 4.45 1i3mB1 TYR 105 HB2 0.08 0.04 0.15 -0.04 3.06 3.29 1i3mB1 TYR 105 HB3 0.08 0.01 0.05 -0.04 2.98 3.08 1i3mB1 TYR 105 HD2 0.11 -0.04 -0.08 -0.04 7.15 7.09 1i3mB1 TYR 105 HE2 0.03 -0.01 -0.05 -0.04 6.85 6.78 1i3mB1 ARG 106 H 0.13 0.72 -0.10 -0.55 8.46 8.65 1i3mB1 ARG 106 HA 0.08 0.01 0.43 -0.75 4.34 4.10 1i3mB1 ARG 106 HB2 0.06 0.05 0.15 -0.04 1.90 2.11 1i3mB1 ARG 106 HB3 0.02 0.03 0.23 -0.04 1.80 2.04 1i3mB1 ARG 106 HG2 0.02 -0.04 -0.33 -0.04 1.67 1.27 1i3mB1 ARG 106 HG3 0.03 -0.00 0.00 -0.04 1.67 1.66 1i3mB1 ARG 106 HD2 0.01 -0.00 -0.03 -0.04 3.22 3.16 1i3mB1 ARG 106 HD3 0.02 0.02 -0.01 -0.04 3.22 3.21 1i3mB1 VAL 107 H -0.01 0.63 0.02 -0.55 8.24 8.33 1i3mB1 VAL 107 HA 0.01 0.01 0.42 -0.75 4.13 3.82 1i3mB1 VAL 107 HB -0.10 0.02 0.14 -0.04 2.12 2.14 1i3mB1 VAL 107 HG13 -0.04 -0.02 -0.15 -0.04 0.97 0.72 1i3mB1 VAL 107 HG23 -0.13 0.03 0.07 -0.04 0.95 0.88 1i3mB1 ASN 108 H 0.06 0.65 -0.01 -0.55 8.53 8.69 1i3mB1 ASN 108 HA 0.12 0.11 0.65 -0.75 4.76 4.89 1i3mB1 ASN 108 HB2 0.12 0.16 0.19 -0.04 2.88 3.31 1i3mB1 ASN 108 HB3 0.11 0.01 0.03 -0.04 2.79 2.90 1i3mB1 ASN 108 HD21 0.40 0.19 0.15 -0.04 7.03 7.74 1i3mB1 ASN 108 HD22 0.18 -0.01 0.07 -0.04 7.74 7.94 1i3mB1 LEU 109 H 0.15 0.35 0.06 -0.55 8.37 8.39 1i3mB1 LEU 109 HA 0.07 0.13 0.63 -0.75 4.35 4.43 1i3mB1 LEU 109 HB2 0.14 0.10 0.21 -0.04 1.64 2.05 1i3mB1 LEU 109 HB3 0.08 -0.00 0.02 -0.04 1.64 1.70 1i3mB1 LEU 109 HG 0.39 -0.06 0.14 -0.04 1.64 2.08 1i3mB1 LEU 109 HD13 0.26 -0.01 0.01 -0.04 0.93 1.16 1i3mB1 LEU 109 HD23 0.19 -0.01 -0.06 -0.04 0.89 0.97 1i3mB1 THR 110 H 0.08 0.46 0.21 -0.55 8.28 8.48 1i3mB1 THR 110 HA 0.01 0.02 0.43 -0.75 4.39 4.10 1i3mB1 THR 110 HB 0.04 0.18 0.23 -0.04 4.32 4.72 1i3mB1 THR 110 HG23 0.01 -0.01 -0.05 -0.04 1.22 1.12 1i3mB1 GLY 111 H 0.05 0.41 -0.32 -0.55 8.43 8.03 1i3mB1 GLY 111 HA2 0.02 -0.01 0.20 -0.51 4.01 3.71 1i3mB1 GLY 111 HA3 0.06 0.15 0.24 -0.51 4.01 3.94 1i3mB1 THR 112 H 0.07 0.38 -0.35 -0.55 8.28 7.83 1i3mB1 THR 112 HA -0.10 -0.02 0.53 -0.75 4.39 4.04 1i3mB1 THR 112 HB -0.00 0.10 0.20 -0.04 4.32 4.58 1i3mB1 THR 112 HG23 -0.16 -0.03 -0.05 -0.04 1.22 0.94 1i3mB1 ILE 113 H -0.03 0.67 -0.09 -0.55 8.25 8.25 1i3mB1 ILE 113 HA -0.10 0.03 0.45 -0.75 4.18 3.80 1i3mB1 ILE 113 HB -0.04 0.05 0.16 -0.04 1.89 2.03 1i3mB1 ILE 113 HG12 -0.09 -0.02 0.00 -0.04 1.49 1.34 1i3mB1 ILE 113 HG13 -0.07 0.04 0.04 -0.04 1.21 1.18 1i3mB1 ILE 113 HG23 -0.06 -0.01 -0.10 -0.04 0.93 0.72 1i3mB1 ILE 113 HD13 -0.05 -0.03 -0.11 -0.04 0.88 0.66 1i3mB1 GLN 114 H -0.03 0.67 -0.09 -0.55 8.47 8.47 1i3mB1 GLN 114 HA -0.03 -0.01 0.35 -0.75 4.36 3.91 1i3mB1 GLN 114 HB2 -0.02 0.17 0.11 -0.04 2.15 2.37 1i3mB1 GLN 114 HB3 -0.02 -0.09 0.00 -0.04 2.02 1.87 1i3mB1 GLN 114 HG2 -0.01 -0.07 0.04 -0.04 2.40 2.31 1i3mB1 GLN 114 HG3 -0.01 0.28 0.06 -0.04 2.39 2.68 1i3mB1 GLN 114 HE21 0.01 0.03 0.04 -0.04 6.97 7.01 1i3mB1 GLN 114 HE22 0.00 -0.02 0.00 -0.04 7.69 7.63 1i3mB1 LEU 115 H -0.07 0.49 -0.25 -0.55 8.37 7.99 1i3mB1 LEU 115 HA -0.09 -0.01 0.47 -0.75 4.35 3.97 1i3mB1 LEU 115 HB2 -0.15 -0.03 0.11 -0.04 1.64 1.52 1i3mB1 LEU 115 HB3 -0.23 0.14 0.17 -0.04 1.64 1.68 1i3mB1 LEU 115 HG -0.09 0.05 -0.25 -0.04 1.64 1.31 1i3mB1 LEU 115 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.88 1i3mB1 LEU 115 HD23 -0.53 -0.03 -0.05 -0.04 0.89 0.24 1i3mB1 LEU 116 H -0.09 0.66 -0.07 -0.55 8.37 8.32 1i3mB1 LEU 116 HA 0.10 0.03 0.44 -0.75 4.35 4.17 1i3mB1 LEU 116 HB2 -0.11 0.09 0.15 -0.04 1.64 1.73 1i3mB1 LEU 116 HB3 -0.17 -0.03 -0.02 -0.04 1.64 1.38 1i3mB1 LEU 116 HG -0.15 0.20 0.04 -0.04 1.64 1.68 1i3mB1 LEU 116 HD13 -0.28 -0.03 -0.11 -0.04 0.93 0.48 1i3mB1 LEU 116 HD23 -0.21 -0.02 -0.06 -0.04 0.89 0.57 1i3mB1 GLU 117 H -0.04 0.56 -0.26 -0.55 8.60 8.31 1i3mB1 GLU 117 HA 0.02 0.04 0.44 -0.75 4.29 4.03 1i3mB1 GLU 117 HB2 -0.04 0.07 0.14 -0.04 2.09 2.23 1i3mB1 GLU 117 HB3 -0.02 -0.05 0.02 -0.04 1.99 1.90 1i3mB1 GLU 117 HG2 -0.03 -0.02 -0.01 -0.04 2.34 2.24 1i3mB1 GLU 117 HG3 -0.04 0.22 0.02 -0.04 2.34 2.49 1i3mB1 ILE 118 H -0.10 0.48 -0.12 -0.55 8.25 7.96 1i3mB1 ILE 118 HA -0.08 0.03 0.36 -0.75 4.18 3.74 1i3mB1 ILE 118 HB -0.46 0.00 0.08 -0.04 1.89 1.46 1i3mB1 ILE 118 HG12 -0.07 -0.05 -0.07 -0.04 1.49 1.26 1i3mB1 ILE 118 HG13 -0.08 -0.05 0.01 -0.04 1.21 1.04 1i3mB1 ILE 118 HG23 -0.66 0.01 -0.15 -0.04 0.93 0.09 1i3mB1 ILE 118 HD13 -0.06 0.04 -0.06 -0.04 0.88 0.76 1i3mB1 MET 119 H -0.14 0.58 -0.21 -0.55 8.47 8.15 1i3mB1 MET 119 HA -0.17 -0.00 0.42 -0.75 4.52 4.01 1i3mB1 MET 119 HB2 0.28 0.07 0.16 -0.04 2.15 2.62 1i3mB1 MET 119 HB3 0.04 0.32 0.03 -0.04 2.03 2.38 1i3mB1 MET 119 HG2 0.20 -0.06 0.01 -0.04 2.63 2.74 1i3mB1 MET 119 HG3 -0.03 0.10 0.07 -0.04 2.56 2.65 1i3mB1 MET 119 HE3 0.15 0.00 -0.10 -0.04 2.10 2.12 1i3mB1 LYS 120 H 0.16 0.54 -0.24 -0.55 8.42 8.32 1i3mB1 LYS 120 HA 0.10 0.01 0.31 -0.75 4.32 3.98 1i3mB1 LYS 120 HB2 0.37 0.03 0.08 -0.04 1.87 2.31 1i3mB1 LYS 120 HB3 0.11 0.10 0.16 -0.04 1.79 2.12 1i3mB1 LYS 120 HG2 0.08 0.01 -0.26 -0.04 1.46 1.25 1i3mB1 LYS 120 HG3 0.23 -0.02 -0.02 -0.04 1.46 1.61 1i3mB1 LYS 120 HD2 0.14 -0.02 -0.04 -0.04 1.69 1.73 1i3mB1 LYS 120 HD3 0.07 -0.02 -0.03 -0.04 1.68 1.66 1i3mB1 LYS 120 HE2 0.03 -0.04 -0.04 -0.04 2.99 2.90 1i3mB1 LYS 120 HE3 0.04 0.00 -0.07 -0.04 2.99 2.93 1i3mB1 ALA 121 H 0.01 0.68 -0.11 -0.55 8.40 8.44 1i3mB1 ALA 121 HA -0.04 -0.02 0.35 -0.75 4.34 3.87 1i3mB1 ALA 121 HB3 -0.04 -0.01 0.10 -0.04 1.41 1.42 1i3mB1 HIS 122 H 0.09 0.45 -0.38 -0.55 8.41 8.02 1i3mB1 HIS 122 HA 0.03 0.15 0.79 -0.75 4.63 4.84 1i3mB1 HIS 122 HB2 0.15 0.03 0.09 -0.04 3.26 3.49 1i3mB1 HIS 122 HB3 0.20 0.00 0.16 -0.04 3.20 3.52 1i3mB1 HIS 122 HD2 -0.12 0.08 -0.00 -0.04 6.97 6.88 1i3mB1 HIS 122 HE1 0.08 -0.03 -0.15 -0.04 7.75 7.61 1i3mB1 GLY 123 H -0.00 0.42 -0.41 -0.55 8.43 7.89 1i3mB1 GLY 123 HA2 -0.09 0.01 0.29 -0.51 4.01 3.71 1i3mB1 GLY 123 HA3 -0.02 0.02 0.41 -0.51 4.01 3.90 1i3mB1 VAL 124 H -0.00 0.64 -0.17 -0.55 8.24 8.16 1i3mB1 VAL 124 HA -0.03 0.20 0.69 -0.75 4.13 4.23 1i3mB1 VAL 124 HB 0.25 -0.10 0.13 -0.04 2.12 2.36 1i3mB1 VAL 124 HG13 0.12 -0.02 -0.29 -0.04 0.97 0.75 1i3mB1 VAL 124 HG23 0.32 0.05 -0.13 -0.04 0.95 1.15 1i3mB1 LYS 125 H -0.36 0.33 -0.19 -0.55 8.42 7.65 1i3mB1 LYS 125 HA -1.98 0.11 0.66 -0.75 4.32 2.36 1i3mB1 LYS 125 HB2 -0.65 0.13 0.00 -0.04 1.87 1.31 1i3mB1 LYS 125 HB3 -1.75 -0.10 0.09 -0.04 1.79 -0.01 1i3mB1 LYS 125 HG2 -1.71 -0.04 -0.17 -0.04 1.46 -0.49 1i3mB1 LYS 125 HG3 -0.68 -0.03 -0.43 -0.04 1.46 0.28 1i3mB1 LYS 125 HD2 -0.32 0.08 -0.11 -0.04 1.69 1.30 1i3mB1 LYS 125 HD3 -0.43 -0.08 -0.16 -0.04 1.68 0.97 1i3mB1 LYS 125 HE2 -0.03 -0.04 -0.04 -0.04 2.99 2.84 1i3mB1 LYS 125 HE3 -0.13 0.07 -0.02 -0.04 2.99 2.87 1i3mB1 ASN 126 H -0.22 0.26 -0.41 -0.55 8.53 7.61 1i3mB1 ASN 126 HA 0.04 0.35 0.99 -0.75 4.76 5.39 1i3mB1 ASN 126 HB2 -0.02 0.10 0.24 -0.04 2.88 3.17 1i3mB1 ASN 126 HB3 0.02 -0.07 0.06 -0.04 2.79 2.76 1i3mB1 ASN 126 HD21 -0.05 0.01 -0.04 -0.04 7.03 6.91 1i3mB1 ASN 126 HD22 -0.05 0.17 0.02 -0.04 7.74 7.84 1i3mB1 LEU 127 H 0.19 0.62 0.35 -0.55 8.37 8.98 1i3mB1 LEU 127 HA 0.11 0.27 1.13 -0.75 4.35 5.10 1i3mB1 LEU 127 HB2 0.39 0.03 -0.14 -0.04 1.64 1.88 1i3mB1 LEU 127 HB3 0.28 0.02 0.10 -0.04 1.64 2.00 1i3mB1 LEU 127 HG 0.15 -0.06 -0.49 -0.04 1.64 1.20 1i3mB1 LEU 127 HD13 0.14 0.03 -0.05 -0.04 0.93 1.01 1i3mB1 LEU 127 HD23 0.03 -0.01 -0.13 -0.04 0.89 0.73 1i3mB1 VAL 128 H 0.07 0.66 0.45 -0.55 8.24 8.87 1i3mB1 VAL 128 HA 0.05 0.25 1.05 -0.75 4.13 4.72 1i3mB1 VAL 128 HB -0.01 -0.12 0.18 -0.04 2.12 2.13 1i3mB1 VAL 128 HG13 -0.06 -0.01 -0.09 -0.04 0.97 0.77 1i3mB1 VAL 128 HG23 0.01 0.04 -0.17 -0.04 0.95 0.78 1i3mB1 PHE 129 H 0.11 0.73 0.36 -0.55 8.34 8.99 1i3mB1 PHE 129 HA -0.07 0.16 1.18 -0.75 4.62 5.14 1i3mB1 PHE 129 HB2 -0.01 0.04 -0.10 -0.04 3.15 3.04 1i3mB1 PHE 129 HB3 -0.07 -0.02 0.06 -0.04 3.06 2.98 1i3mB1 PHE 129 HD2 -0.03 -0.03 -0.06 -0.04 7.28 7.12 1i3mB1 PHE 129 HE2 -0.11 -0.01 -0.04 -0.04 7.38 7.17 1i3mB1 PHE 129 HZ -0.10 -0.07 -0.01 -0.04 7.32 7.09 1i3mB1 SER 130 H -0.68 0.43 0.21 -0.55 8.46 7.87 1i3mB1 SER 130 HA -0.67 0.06 0.61 -0.75 4.49 3.74 1i3mB1 SER 130 HB2 -0.44 0.06 0.29 -0.04 3.95 3.82 1i3mB1 SER 130 HB3 -0.19 -0.03 0.09 -0.04 3.93 3.76 1i3mB1 SER 131 H -0.78 0.53 0.37 -0.55 8.46 8.03 1i3mB1 SER 131 HA -0.51 0.16 0.81 -0.75 4.49 4.19 1i3mB1 SER 131 HB2 -0.06 0.02 -0.13 -0.04 3.95 3.75 1i3mB1 SER 131 HB3 -0.22 0.00 -0.31 -0.04 3.93 3.36 1i3mB1 SER 132 H -0.24 0.26 0.19 -0.55 8.46 8.12 1i3mB1 SER 132 HA -0.20 0.25 0.87 -0.75 4.49 4.66 1i3mB1 SER 132 HB2 -0.07 0.18 -0.20 -0.04 3.95 3.81 1i3mB1 SER 132 HB3 -0.17 -0.05 0.05 -0.04 3.93 3.72 1i3mB1 ALA 133 H -0.35 0.76 0.20 -0.55 8.40 8.46 1i3mB1 ALA 133 HA -0.33 0.10 0.31 -0.75 4.34 3.67 1i3mB1 ALA 133 HB3 -1.17 0.02 0.01 -0.04 1.41 0.23 1i3mB1 THR 134 H -0.15 0.02 -0.56 -0.55 8.28 7.04 1i3mB1 THR 134 HA -0.08 0.13 0.40 -0.75 4.39 4.09 1i3mB1 THR 134 HB 0.00 0.00 0.06 -0.04 4.32 4.34 1i3mB1 THR 134 HG23 -0.10 0.00 -0.11 -0.04 1.22 0.97 1i3mB1 VAL 135 H -0.24 0.47 -0.30 -0.55 8.24 7.63 1i3mB1 VAL 135 HA -0.16 -0.01 0.42 -0.75 4.13 3.62 1i3mB1 VAL 135 HB -0.08 -0.04 0.10 -0.04 2.12 2.06 1i3mB1 VAL 135 HG13 -0.09 0.01 -0.01 -0.04 0.97 0.83 1i3mB1 VAL 135 HG23 -0.46 0.08 -0.10 -0.04 0.95 0.43 1i3mB1 TYR 136 H -0.20 0.36 -0.38 -0.55 8.29 7.52 1i3mB1 TYR 136 HA -0.06 0.28 0.60 -0.75 4.56 4.62 1i3mB1 TYR 136 HB2 -0.25 0.06 0.06 -0.04 3.06 2.89 1i3mB1 TYR 136 HB3 -0.48 -0.01 0.01 -0.04 2.98 2.46 1i3mB1 TYR 136 HD2 -0.09 0.21 -0.04 -0.04 7.15 7.18 1i3mB1 TYR 136 HE2 0.04 0.04 -0.10 -0.04 6.85 6.79 1i3mB1 GLY 137 H -0.05 0.17 -0.41 -0.55 8.43 7.59 1i3mB1 GLY 137 HA2 -0.05 -0.15 0.29 -0.51 4.01 3.59 1i3mB1 GLY 137 HA3 -0.03 0.23 0.36 -0.51 4.01 4.06 1i3mB1 ASN 138 H -0.01 0.12 0.13 -0.55 8.53 8.23 1i3mB1 ASN 138 HA -0.02 -0.01 0.46 -0.75 4.76 4.43 1i3mB1 ASN 138 HB2 -0.00 -0.07 0.12 -0.04 2.88 2.89 1i3mB1 ASN 138 HB3 0.01 0.03 0.16 -0.04 2.79 2.95 1i3mB1 ASN 138 HD21 0.02 -0.02 -0.01 -0.04 7.03 6.98 1i3mB1 ASN 138 HD22 0.01 -0.01 -0.00 -0.04 7.74 7.70 1i3mB1 PRO 139 HA -0.12 0.07 0.44 -0.51 4.44 4.32 1i3mB1 PRO 139 HB2 -0.12 -0.04 0.02 -0.04 2.28 2.10 1i3mB1 PRO 139 HB3 -0.29 0.06 0.13 -0.04 2.02 1.88 1i3mB1 PRO 139 HG2 -0.11 0.24 0.25 -0.04 2.03 2.37 1i3mB1 PRO 139 HG3 -0.17 -0.03 0.16 -0.04 2.03 1.94 1i3mB1 PRO 139 HD2 -0.05 -0.07 0.25 -0.04 3.68 3.77 1i3mB1 PRO 139 HD3 -0.07 0.31 0.32 -0.04 3.65 4.16 1i3mB1 GLN 140 H 0.78 0.13 0.24 -0.55 8.47 9.08 1i3mB1 GLN 140 HA 0.05 0.15 0.78 -0.75 4.36 4.59 1i3mB1 GLN 140 HB2 -0.28 -0.02 0.14 -0.04 2.15 1.94 1i3mB1 GLN 140 HB3 0.02 -0.03 0.10 -0.04 2.02 2.07 1i3mB1 GLN 140 HG2 -0.00 -0.02 0.01 -0.04 2.40 2.35 1i3mB1 GLN 140 HG3 0.04 0.19 -0.00 -0.04 2.39 2.58 1i3mB1 GLN 140 HE21 -0.08 -0.05 -0.01 -0.04 6.97 6.79 1i3mB1 GLN 140 HE22 -0.01 0.10 -0.01 -0.04 7.69 7.73 1i3mB1 TYR 141 H -0.11 0.19 0.14 -0.55 8.29 7.96 1i3mB1 TYR 141 HA -0.01 0.13 0.41 -0.75 4.56 4.34 1i3mB1 TYR 141 HB2 -0.01 0.02 0.07 -0.04 3.06 3.10 1i3mB1 TYR 141 HB3 0.00 0.13 0.03 -0.04 2.98 3.10 1i3mB1 TYR 141 HD2 -0.03 0.09 -0.27 -0.04 7.15 6.90 1i3mB1 TYR 141 HE2 -0.06 -0.01 -0.01 -0.04 6.85 6.73 1i3mB1 LEU 142 H 0.10 0.31 0.13 -0.55 8.37 8.36 1i3mB1 LEU 142 HA -0.26 0.04 0.58 -0.75 4.35 3.95 1i3mB1 LEU 142 HB2 -0.13 0.03 -0.02 -0.04 1.64 1.48 1i3mB1 LEU 142 HB3 -0.82 -0.04 -0.08 -0.04 1.64 0.65 1i3mB1 LEU 142 HG -0.18 0.02 -0.50 -0.04 1.64 0.93 1i3mB1 LEU 142 HD13 -0.13 0.02 -0.17 -0.04 0.93 0.61 1i3mB1 LEU 142 HD23 -0.54 0.02 0.03 -0.04 0.89 0.36 1i3mB1 PRO 143 HA -0.57 0.04 0.27 -0.51 4.44 3.67 1i3mB1 PRO 143 HB2 -0.04 -0.06 -0.62 -0.04 2.28 1.51 1i3mB1 PRO 143 HB3 0.13 0.07 -0.21 -0.04 2.02 1.97 1i3mB1 PRO 143 HG2 0.04 -0.04 -0.08 -0.04 2.03 1.91 1i3mB1 PRO 143 HG3 0.08 0.07 0.02 -0.04 2.03 2.16 1i3mB1 PRO 143 HD2 0.07 0.12 0.19 -0.04 3.68 4.01 1i3mB1 PRO 143 HD3 0.12 0.11 0.24 -0.04 3.65 4.08 1i3mB1 LEU 144 H -0.26 0.55 0.33 -0.55 8.37 8.44 1i3mB1 LEU 144 HA -0.40 0.17 0.69 -0.75 4.35 4.05 1i3mB1 LEU 144 HB2 -0.14 -0.14 0.19 -0.04 1.64 1.50 1i3mB1 LEU 144 HB3 -1.08 0.12 0.02 -0.04 1.64 0.66 1i3mB1 LEU 144 HG -0.40 -0.07 0.17 -0.04 1.64 1.30 1i3mB1 LEU 144 HD13 -0.16 -0.01 0.04 -0.04 0.93 0.76 1i3mB1 LEU 144 HD23 -1.11 0.04 0.09 -0.04 0.89 -0.13 1i3mB1 ASP 145 H -0.03 0.22 0.23 -0.55 8.40 8.28 1i3mB1 ASP 145 HA 0.05 0.15 0.88 -0.75 4.63 4.96 1i3mB1 ASP 145 HB2 0.10 -0.07 0.19 -0.04 2.71 2.89 1i3mB1 ASP 145 HB3 0.10 0.06 0.04 -0.04 2.70 2.86 1i3mB1 GLU 146 H 0.14 0.13 0.19 -0.55 8.60 8.51 1i3mB1 GLU 146 HA 0.35 0.11 0.36 -0.75 4.29 4.35 1i3mB1 GLU 146 HB2 0.10 0.00 0.13 -0.04 2.09 2.29 1i3mB1 GLU 146 HB3 0.09 0.11 0.05 -0.04 1.99 2.19 1i3mB1 GLU 146 HG2 0.07 0.29 -0.07 -0.04 2.34 2.60 1i3mB1 GLU 146 HG3 0.22 -0.03 -0.08 -0.04 2.34 2.41 1i3mB1 ALA 147 H 0.14 -0.09 -0.31 -0.55 8.40 7.60 1i3mB1 ALA 147 HA 0.12 0.17 0.41 -0.75 4.34 4.28 1i3mB1 ALA 147 HB3 0.10 -0.01 0.03 -0.04 1.41 1.50 1i3mB1 HIS 148 H 0.21 0.32 -0.39 -0.55 8.41 8.00 1i3mB1 HIS 148 HA 0.09 0.02 0.44 -0.75 4.63 4.43 1i3mB1 HIS 148 HB2 -0.42 -0.22 0.16 -0.04 3.26 2.74 1i3mB1 HIS 148 HB3 -0.34 0.06 0.07 -0.04 3.20 2.94 1i3mB1 HIS 148 HD2 -1.62 -0.03 0.10 -0.04 6.97 5.38 1i3mB1 HIS 148 HE1 -0.09 0.30 -0.01 -0.04 7.75 7.90 1i3mB1 PRO 149 HA 0.05 0.04 0.37 -0.51 4.44 4.39 1i3mB1 PRO 149 HB2 -0.07 0.08 -0.05 -0.04 2.28 2.20 1i3mB1 PRO 149 HB3 -0.04 -0.01 0.10 -0.04 2.02 2.03 1i3mB1 PRO 149 HG2 -0.28 0.01 0.09 -0.04 2.03 1.82 1i3mB1 PRO 149 HG3 -0.11 0.02 0.09 -0.04 2.03 1.99 1i3mB1 PRO 149 HD2 -1.18 -0.00 0.24 -0.04 3.68 2.69 1i3mB1 PRO 149 HD3 -0.14 0.14 0.22 -0.04 3.65 3.83 1i3mB1 THR 150 H -0.00 0.12 0.20 -0.55 8.28 8.05 1i3mB1 THR 150 HA -0.07 0.38 1.03 -0.75 4.39 4.97 1i3mB1 THR 150 HB -0.15 -0.13 0.03 -0.04 4.32 4.03 1i3mB1 THR 150 HG23 -0.08 0.04 -0.30 -0.04 1.22 0.84 1i3mB1 GLY 151 H -0.56 0.46 0.21 -0.55 8.43 7.99 1i3mB1 GLY 151 HA2 -1.52 -0.12 0.33 -0.51 4.01 2.19 1i3mB1 GLY 151 HA3 -1.24 0.18 0.76 -0.51 4.01 3.20 1i3mB1 GLY 152 H -0.20 0.10 0.11 -0.55 8.43 7.89 1i3mB1 GLY 152 HA2 -0.06 0.02 0.30 -0.51 4.01 3.76 1i3mB1 GLY 152 HA3 -0.10 0.14 0.36 -0.51 4.01 3.90 1i3mB1 CYS 153 H -0.14 -0.04 -0.19 -0.55 8.50 7.58 1i3mB1 CYS 153 HA -0.10 0.23 0.61 -0.75 4.58 4.57 1i3mB1 CYS 153 HB2 -0.13 -0.09 -0.24 -0.04 2.97 2.47 1i3mB1 CYS 153 HB3 -0.11 -0.07 -0.03 -0.04 2.97 2.73 1i3mB1 THR 154 H -0.05 0.15 0.16 -0.55 8.28 7.99 1i3mB1 THR 154 HA -0.03 0.17 0.44 -0.75 4.39 4.22 1i3mB1 THR 154 HB -0.02 0.04 0.11 -0.04 4.32 4.41 1i3mB1 THR 154 HG23 -0.03 0.04 0.10 -0.04 1.22 1.29 1i3mB1 ASN 155 H -0.06 -0.00 -0.12 -0.55 8.53 7.81 1i3mB1 ASN 155 HA -0.05 0.48 1.15 -0.75 4.76 5.59 1i3mB1 ASN 155 HB2 -0.09 -0.10 -0.01 -0.04 2.88 2.63 1i3mB1 ASN 155 HB3 -0.05 0.18 -0.14 -0.04 2.79 2.74 1i3mB1 ASN 155 HD21 0.00 0.09 0.06 -0.04 7.03 7.14 1i3mB1 ASN 155 HD22 -0.04 -0.02 0.12 -0.04 7.74 7.76 1i3mB1 PRO 156 HA -0.09 0.14 0.28 -0.51 4.44 4.26 1i3mB1 PRO 156 HB2 -0.40 -0.06 -0.09 -0.04 2.28 1.69 1i3mB1 PRO 156 HB3 -0.32 0.09 0.07 -0.04 2.02 1.82 1i3mB1 PRO 156 HG2 -0.13 0.19 -0.44 -0.04 2.03 1.61 1i3mB1 PRO 156 HG3 -0.02 0.16 0.04 -0.04 2.03 2.16 1i3mB1 PRO 156 HD2 -0.11 -0.01 0.08 -0.04 3.68 3.60 1i3mB1 PRO 156 HD3 -0.04 0.35 0.20 -0.04 3.65 4.12 1i3mB1 TYR 157 H -0.21 0.05 -0.31 -0.55 8.29 7.27 1i3mB1 TYR 157 HA -0.22 0.16 0.46 -0.75 4.56 4.20 1i3mB1 TYR 157 HB2 -0.49 -0.05 0.01 -0.04 3.06 2.49 1i3mB1 TYR 157 HB3 -0.23 -0.05 0.05 -0.04 2.98 2.70 1i3mB1 TYR 157 HD2 0.06 0.05 -0.02 -0.04 7.15 7.20 1i3mB1 TYR 157 HE2 0.02 0.10 0.00 -0.04 6.85 6.93 1i3mB1 GLY 158 H -0.05 0.04 -0.15 -0.55 8.43 7.72 1i3mB1 GLY 158 HA2 -0.35 0.05 0.35 -0.51 4.01 3.54 1i3mB1 GLY 158 HA3 -0.12 0.03 0.23 -0.51 4.01 3.64 1i3mB1 LYS 159 H -0.18 0.90 -0.18 -0.55 8.42 8.40 1i3mB1 LYS 159 HA -0.30 0.01 0.39 -0.75 4.32 3.67 1i3mB1 LYS 159 HB2 -0.14 -0.02 -0.09 -0.04 1.87 1.58 1i3mB1 LYS 159 HB3 -0.59 0.03 -0.10 -0.04 1.79 1.09 1i3mB1 LYS 159 HG2 -0.15 -0.02 -0.03 -0.04 1.46 1.22 1i3mB1 LYS 159 HG3 -0.14 -0.11 -0.13 -0.04 1.46 1.04 1i3mB1 LYS 159 HD2 -0.01 0.33 -0.22 -0.04 1.69 1.74 1i3mB1 LYS 159 HD3 -0.01 -0.15 -0.47 -0.04 1.68 1.01 1i3mB1 LYS 159 HE2 0.17 -0.04 -0.09 -0.04 2.99 2.98 1i3mB1 LYS 159 HE3 0.14 -0.02 -0.06 -0.04 2.99 3.01 1i3mB1 SER 160 H -0.23 0.51 -0.26 -0.55 8.46 7.94 1i3mB1 SER 160 HA 0.02 0.00 0.36 -0.75 4.49 4.13 1i3mB1 SER 160 HB2 0.10 -0.06 0.04 -0.04 3.95 3.98 1i3mB1 SER 160 HB3 -0.11 0.11 0.13 -0.04 3.93 4.02 1i3mB1 LYS 161 H -0.29 0.35 -0.28 -0.55 8.42 7.66 1i3mB1 LYS 161 HA 0.04 0.09 0.41 -0.75 4.32 4.11 1i3mB1 LYS 161 HB2 -0.26 0.05 0.14 -0.04 1.87 1.76 1i3mB1 LYS 161 HB3 -0.11 -0.08 0.03 -0.04 1.79 1.60 1i3mB1 LYS 161 HG2 -0.70 0.08 0.04 -0.04 1.46 0.84 1i3mB1 LYS 161 HG3 -0.46 -0.11 -0.02 -0.04 1.46 0.83 1i3mB1 LYS 161 HD2 -0.22 0.07 0.14 -0.04 1.69 1.64 1i3mB1 LYS 161 HD3 0.06 -0.02 0.01 -0.04 1.68 1.69 1i3mB1 LYS 161 HE2 -0.07 -0.08 -0.01 -0.04 2.99 2.80 1i3mB1 LYS 161 HE3 -0.09 -0.09 -0.04 -0.04 2.99 2.74 1i3mB1 PHE 162 H -0.03 0.48 -0.10 -0.55 8.34 8.13 1i3mB1 PHE 162 HA -0.08 0.03 0.52 -0.75 4.62 4.34 1i3mB1 PHE 162 HB2 -0.13 -0.03 0.15 -0.04 3.15 3.10 1i3mB1 PHE 162 HB3 -0.21 0.05 0.20 -0.04 3.06 3.05 1i3mB1 PHE 162 HD2 0.02 -0.01 -0.01 -0.04 7.28 7.24 1i3mB1 PHE 162 HE2 0.08 0.04 -0.08 -0.04 7.38 7.37 1i3mB1 PHE 162 HZ 0.03 0.07 -0.06 -0.04 7.32 7.32 1i3mB1 PHE 163 H -0.16 0.75 -0.03 -0.55 8.34 8.35 1i3mB1 PHE 163 HA -0.40 0.02 0.39 -0.75 4.62 3.88 1i3mB1 PHE 163 HB2 -0.03 0.08 0.11 -0.04 3.15 3.27 1i3mB1 PHE 163 HB3 -0.11 -0.03 -0.01 -0.04 3.06 2.87 1i3mB1 PHE 163 HD2 -0.07 -0.04 -0.07 -0.04 7.28 7.06 1i3mB1 PHE 163 HE2 0.06 -0.03 -0.04 -0.04 7.38 7.34 1i3mB1 PHE 163 HZ 0.05 0.00 -0.03 -0.04 7.32 7.30 1i3mB1 ILE 164 H -0.02 0.56 -0.22 -0.55 8.25 8.02 1i3mB1 ILE 164 HA -0.18 0.01 0.45 -0.75 4.18 3.71 1i3mB1 ILE 164 HB -0.16 0.09 0.14 -0.04 1.89 1.92 1i3mB1 ILE 164 HG12 -0.09 -0.02 0.03 -0.04 1.49 1.37 1i3mB1 ILE 164 HG13 0.01 0.02 0.03 -0.04 1.21 1.23 1i3mB1 ILE 164 HG23 -0.89 -0.01 -0.10 -0.04 0.93 -0.12 1i3mB1 ILE 164 HD13 0.11 -0.02 -0.11 -0.04 0.88 0.81 1i3mB1 GLU 165 H -0.13 0.52 -0.12 -0.55 8.60 8.32 1i3mB1 GLU 165 HA -0.19 -0.00 0.34 -0.75 4.29 3.68 1i3mB1 GLU 165 HB2 -0.13 0.14 0.14 -0.04 2.09 2.21 1i3mB1 GLU 165 HB3 -0.07 -0.02 -0.06 -0.04 1.99 1.79 1i3mB1 GLU 165 HG2 0.08 -0.06 -0.01 -0.04 2.34 2.30 1i3mB1 GLU 165 HG3 0.06 0.22 0.07 -0.04 2.34 2.64 1i3mB1 GLU 166 H -0.34 0.53 -0.23 -0.55 8.60 8.01 1i3mB1 GLU 166 HA -0.21 0.04 0.45 -0.75 4.29 3.81 1i3mB1 GLU 166 HB2 -0.38 0.09 0.15 -0.04 2.09 1.91 1i3mB1 GLU 166 HB3 -0.27 -0.03 0.01 -0.04 1.99 1.65 1i3mB1 GLU 166 HG2 -1.21 0.15 0.01 -0.04 2.34 1.25 1i3mB1 GLU 166 HG3 -0.76 -0.05 -0.03 -0.04 2.34 1.46 1i3mB1 MET 167 H -0.22 0.57 -0.11 -0.55 8.47 8.16 1i3mB1 MET 167 HA -0.19 0.02 0.45 -0.75 4.52 4.04 1i3mB1 MET 167 HB2 -0.21 0.08 0.13 -0.04 2.15 2.11 1i3mB1 MET 167 HB3 -0.20 -0.04 0.00 -0.04 2.03 1.75 1i3mB1 MET 167 HG2 -0.17 -0.04 0.01 -0.04 2.63 2.39 1i3mB1 MET 167 HG3 -0.16 0.23 0.05 -0.04 2.56 2.64 1i3mB1 MET 167 HE3 -0.09 -0.00 -0.09 -0.04 2.10 1.88 1i3mB1 ILE 168 H -0.26 0.58 -0.18 -0.55 8.25 7.84 1i3mB1 ILE 168 HA -0.36 0.02 0.38 -0.75 4.18 3.46 1i3mB1 ILE 168 HB -0.23 0.07 0.06 -0.04 1.89 1.74 1i3mB1 ILE 168 HG12 -0.35 -0.02 -0.06 -0.04 1.49 1.01 1i3mB1 ILE 168 HG13 -0.36 0.13 0.03 -0.04 1.21 0.97 1i3mB1 ILE 168 HG23 -0.20 -0.01 -0.16 -0.04 0.93 0.52 1i3mB1 ILE 168 HD13 -0.49 -0.03 -0.14 -0.04 0.88 0.18 1i3mB1 ARG 169 H -0.18 0.60 -0.18 -0.55 8.46 8.15 1i3mB1 ARG 169 HA -0.11 0.02 0.35 -0.75 4.34 3.84 1i3mB1 ARG 169 HB2 -0.13 0.14 0.17 -0.04 1.90 2.04 1i3mB1 ARG 169 HB3 -0.08 -0.03 -0.05 -0.04 1.80 1.59 1i3mB1 ARG 169 HG2 -0.07 -0.02 -0.02 -0.04 1.67 1.51 1i3mB1 ARG 169 HG3 -0.10 0.15 -0.01 -0.04 1.67 1.66 1i3mB1 ARG 169 HD2 -0.08 -0.01 -0.01 -0.04 3.22 3.08 1i3mB1 ARG 169 HD3 -0.04 -0.00 -0.04 -0.04 3.22 3.10 1i3mB1 ASP 170 H -0.16 0.52 -0.23 -0.55 8.40 7.98 1i3mB1 ASP 170 HA -0.11 0.00 0.38 -0.75 4.63 4.15 1i3mB1 ASP 170 HB2 -0.16 0.14 0.18 -0.04 2.71 2.82 1i3mB1 ASP 170 HB3 -0.13 -0.06 0.01 -0.04 2.70 2.49 1i3mB1 LEU 171 H -0.26 0.52 -0.16 -0.55 8.37 7.92 1i3mB1 LEU 171 HA -0.25 -0.02 0.40 -0.75 4.35 3.72 1i3mB1 LEU 171 HB2 -0.43 -0.03 0.07 -0.04 1.64 1.21 1i3mB1 LEU 171 HB3 -0.56 0.10 0.15 -0.04 1.64 1.29 1i3mB1 LEU 171 HG -1.58 0.05 -0.20 -0.04 1.64 -0.13 1i3mB1 LEU 171 HD13 -0.33 -0.02 -0.00 -0.04 0.93 0.54 1i3mB1 LEU 171 HD23 -1.32 -0.02 -0.06 -0.04 0.89 -0.56 1i3mB1 CYS 172 H -0.22 0.56 -0.19 -0.55 8.50 8.10 1i3mB1 CYS 172 HA -0.01 0.13 0.35 -0.75 4.58 4.29 1i3mB1 CYS 172 HB2 -0.07 0.08 0.09 -0.04 2.97 3.03 1i3mB1 CYS 172 HB3 0.01 -0.04 -0.03 -0.04 2.97 2.87 1i3mB1 GLN 173 H -0.09 0.38 -0.30 -0.55 8.47 7.92 1i3mB1 GLN 173 HA -0.02 0.02 0.41 -0.75 4.36 4.02 1i3mB1 GLN 173 HB2 -0.07 0.08 0.19 -0.04 2.15 2.31 1i3mB1 GLN 173 HB3 -0.04 -0.06 -0.08 -0.04 2.02 1.80 1i3mB1 GLN 173 HG2 -0.04 0.07 -0.00 -0.04 2.40 2.38 1i3mB1 GLN 173 HG3 -0.04 -0.09 -0.02 -0.04 2.39 2.20 1i3mB1 GLN 173 HE21 -0.01 -0.03 0.02 -0.04 6.97 6.91 1i3mB1 GLN 173 HE22 -0.02 0.00 -0.02 -0.04 7.69 7.62 1i3mB1 ALA 174 H -0.07 0.56 -0.11 -0.55 8.40 8.23 1i3mB1 ALA 174 HA -0.02 -0.02 0.44 -0.75 4.34 3.99 1i3mB1 ALA 174 HB3 -0.05 -0.02 0.09 -0.04 1.41 1.39 1i3mB1 ASP 175 H 0.02 0.56 -0.24 -0.55 8.40 8.19 1i3mB1 ASP 175 HA 0.08 0.07 0.87 -0.75 4.63 4.89 1i3mB1 ASP 175 HB2 0.14 0.01 -0.07 -0.04 2.71 2.74 1i3mB1 ASP 175 HB3 0.30 0.08 0.15 -0.04 2.70 3.19 1i3mB1 LYS 176 H 0.06 0.16 0.07 -0.55 8.42 8.15 1i3mB1 LYS 176 HA 0.08 0.24 0.42 -0.75 4.32 4.30 1i3mB1 LYS 176 HB2 0.04 -0.06 0.09 -0.04 1.87 1.90 1i3mB1 LYS 176 HB3 0.04 0.02 0.16 -0.04 1.79 1.97 1i3mB1 LYS 176 HG2 0.03 -0.00 0.05 -0.04 1.46 1.50 1i3mB1 LYS 176 HG3 0.02 -0.06 0.06 -0.04 1.46 1.44 1i3mB1 LYS 176 HD2 0.03 -0.04 0.06 -0.04 1.69 1.70 1i3mB1 LYS 176 HD3 0.03 0.23 -0.09 -0.04 1.68 1.80 1i3mB1 LYS 176 HE2 0.00 0.04 0.13 -0.04 2.99 3.13 1i3mB1 LYS 176 HE3 0.01 -0.07 0.06 -0.04 2.99 2.95 1i3mB1 THR 177 H 0.11 -0.05 -0.59 -0.55 8.28 7.21 1i3mB1 THR 177 HA 0.03 0.16 0.66 -0.75 4.39 4.49 1i3mB1 THR 177 HB 0.01 0.00 0.01 -0.04 4.32 4.31 1i3mB1 THR 177 HG23 -0.08 0.00 -0.01 -0.04 1.22 1.09 1i3mB1 TRP 178 H 0.34 0.38 -0.07 -0.55 7.97 8.06 1i3mB1 TRP 178 HA 0.01 0.19 0.60 -0.75 4.62 4.67 1i3mB1 TRP 178 HB2 -0.01 0.21 0.09 -0.04 3.23 3.48 1i3mB1 TRP 178 HB3 -0.01 -0.08 -0.24 -0.04 3.23 2.86 1i3mB1 TRP 178 HD1 -0.02 0.01 0.00 -0.04 7.22 7.18 1i3mB1 TRP 178 HE1 -0.02 -0.03 -0.06 -0.04 10.20 10.04 1i3mB1 TRP 178 HE3 -0.01 0.12 -0.25 -0.04 7.59 7.40 1i3mB1 TRP 178 HZ2 -0.04 0.02 -0.07 -0.04 7.44 7.31 1i3mB1 TRP 178 HZ3 -0.02 -0.07 -0.19 -0.04 7.13 6.81 1i3mB1 TRP 178 HH2 -0.04 -0.03 -0.03 -0.04 7.19 7.04 1i3mB1 ASN 179 H 0.20 0.66 0.36 -0.55 8.53 9.21 1i3mB1 ASN 179 HA 0.14 0.11 0.81 -0.75 4.76 5.06 1i3mB1 ASN 179 HB2 0.07 -0.04 0.25 -0.04 2.88 3.12 1i3mB1 ASN 179 HB3 0.08 -0.05 0.12 -0.04 2.79 2.90 1i3mB1 ASN 179 HD21 0.02 0.02 0.03 -0.04 7.03 7.06 1i3mB1 ASN 179 HD22 0.01 -0.05 0.07 -0.04 7.74 7.73 1i3mB1 VAL 180 H 0.11 0.80 0.10 -0.55 8.24 8.70 1i3mB1 VAL 180 HA 0.15 0.23 0.94 -0.75 4.13 4.70 1i3mB1 VAL 181 H 0.09 0.65 0.36 -0.55 8.24 8.79 1i3mB1 VAL 181 HA 0.06 0.31 1.04 -0.75 4.13 4.79 1i3mB1 VAL 181 HB 0.06 -0.06 0.15 -0.04 2.12 2.23 1i3mB1 VAL 181 HG13 0.17 -0.03 -0.23 -0.04 0.97 0.85 1i3mB1 VAL 181 HG23 0.13 0.03 -0.14 -0.04 0.95 0.93 1i3mB1 LEU 182 H -0.01 0.82 0.35 -0.55 8.37 8.99 1i3mB1 LEU 182 HA 0.09 0.08 0.91 -0.75 4.35 4.68 1i3mB1 LEU 182 HB2 -0.02 -0.06 0.15 -0.04 1.64 1.67 1i3mB1 LEU 182 HB3 0.09 -0.05 -0.00 -0.04 1.64 1.64 1i3mB1 LEU 182 HG -0.02 0.16 -0.11 -0.04 1.64 1.63 1i3mB1 LEU 182 HD13 -0.04 -0.00 -0.06 -0.04 0.93 0.79 1i3mB1 LEU 182 HD23 0.05 -0.02 -0.34 -0.04 0.89 0.54 1i3mB1 LEU 183 H -0.14 0.63 0.28 -0.55 8.37 8.60 1i3mB1 LEU 183 HA -0.02 0.29 0.91 -0.75 4.35 4.78 1i3mB1 LEU 183 HB2 -0.17 0.00 0.13 -0.04 1.64 1.56 1i3mB1 LEU 183 HB3 -0.04 -0.05 -0.11 -0.04 1.64 1.39 1i3mB1 LEU 183 HG -0.10 0.01 -0.28 -0.04 1.64 1.23 1i3mB1 LEU 183 HD13 -0.53 -0.00 -0.18 -0.04 0.93 0.17 1i3mB1 LEU 183 HD23 -0.09 0.02 -0.21 -0.04 0.89 0.57 1i3mB1 ARG 184 H 0.02 0.73 0.12 -0.55 8.46 8.77 1i3mB1 ARG 184 HA -0.25 -0.01 0.35 -0.75 4.34 3.68 1i3mB1 ARG 184 HB2 0.10 -0.02 -0.02 -0.04 1.90 1.91 1i3mB1 ARG 184 HB3 -0.13 -0.05 -0.31 -0.04 1.80 1.27 1i3mB1 ARG 184 HG2 -0.21 -0.05 -0.17 -0.04 1.67 1.20 1i3mB1 ARG 184 HG3 -0.10 0.02 -0.29 -0.04 1.67 1.26 1i3mB1 ARG 184 HD2 0.00 -0.03 -0.22 -0.04 3.22 2.93 1i3mB1 ARG 184 HD3 -0.47 0.00 -0.17 -0.04 3.22 2.54 1i3mB1 TYR 185 H -0.36 0.51 -0.03 -0.55 8.29 7.85 1i3mB1 TYR 185 HA 0.12 0.10 0.50 -0.75 4.56 4.53 1i3mB1 TYR 185 HB2 0.02 0.01 0.07 -0.04 3.06 3.11 1i3mB1 TYR 185 HB3 0.08 -0.06 -0.01 -0.04 2.98 2.95 1i3mB1 TYR 185 HD2 0.02 -0.06 -0.09 -0.04 7.15 6.98 1i3mB1 TYR 185 HE2 0.04 -0.01 -0.05 -0.04 6.85 6.78 1i3mB1 PHE 186 H 0.43 0.32 0.18 -0.55 8.34 8.73 1i3mB1 PHE 186 HA 0.09 0.06 0.72 -0.75 4.62 4.73 1i3mB1 PHE 186 HB2 0.11 0.03 0.27 -0.04 3.15 3.52 1i3mB1 PHE 186 HB3 0.04 0.05 0.30 -0.04 3.06 3.41 1i3mB1 PHE 186 HD2 0.08 0.08 -0.18 -0.04 7.28 7.22 1i3mB1 PHE 186 HE2 0.06 0.04 -0.21 -0.04 7.38 7.23 1i3mB1 PHE 186 HZ 0.03 0.13 -0.10 -0.04 7.32 7.34 1i3mB1 ASN 187 H 0.19 0.56 0.28 -0.55 8.53 9.01 1i3mB1 ASN 187 HA 0.10 0.29 1.08 -0.75 4.76 5.48 1i3mB1 ASN 187 HB2 -0.32 -0.02 0.03 -0.04 2.88 2.53 1i3mB1 ASN 187 HB3 0.06 0.01 0.01 -0.04 2.79 2.82 1i3mB1 ASN 187 HD21 -0.02 0.03 -0.03 -0.04 7.03 6.96 1i3mB1 ASN 187 HD22 0.05 -0.04 -0.01 -0.04 7.74 7.70 1i3mB1 PRO 188 HA 0.09 0.22 0.54 -0.51 4.44 4.79 1i3mB1 PRO 188 HB2 0.14 -0.01 0.01 -0.04 2.28 2.37 1i3mB1 PRO 188 HB3 -0.11 0.00 0.03 -0.04 2.02 1.90 1i3mB1 PRO 188 HG2 0.10 0.01 0.07 -0.04 2.03 2.16 1i3mB1 PRO 188 HG3 -0.01 0.03 -0.01 -0.04 2.03 2.00 1i3mB1 PRO 188 HD2 0.14 0.06 0.25 -0.04 3.68 4.09 1i3mB1 PRO 188 HD3 0.15 0.44 -0.16 -0.04 3.65 4.04 1i3mB1 THR 189 H 0.06 0.63 0.43 -0.55 8.28 8.86 1i3mB1 THR 189 HA 0.15 0.16 0.61 -0.75 4.39 4.56 1i3mB1 THR 189 HB 0.18 0.08 -0.16 -0.04 4.32 4.38 1i3mB1 THR 189 HG23 0.08 -0.01 -0.22 -0.04 1.22 1.03 1i3mB1 GLY 190 H -0.02 0.16 0.15 -0.55 8.43 8.18 1i3mB1 GLY 190 HA2 -0.15 0.24 0.39 -0.51 4.01 3.99 1i3mB1 GLY 190 HA3 -0.65 0.00 0.76 -0.51 4.01 3.61 1i3mB1 ALA 191 H -0.22 0.29 0.15 -0.55 8.40 8.07 1i3mB1 ALA 191 HA -0.05 -0.02 0.46 -0.75 4.34 3.98 1i3mB1 ALA 191 HB3 0.01 0.17 -0.02 -0.04 1.41 1.52 1i3mB1 HIS 192 H 0.65 0.18 0.08 -0.55 8.41 8.77 1i3mB1 HIS 192 HA 0.21 0.01 0.44 -0.75 4.63 4.53 1i3mB1 HIS 192 HB2 0.05 0.03 0.09 -0.04 3.26 3.39 1i3mB1 HIS 192 HB3 0.03 -0.03 0.10 -0.04 3.20 3.26 1i3mB1 HIS 192 HD2 0.06 0.02 0.02 -0.04 6.97 7.03 1i3mB1 HIS 192 HE1 0.02 0.15 -0.02 -0.04 7.75 7.86 1i3mB1 ALA 193 H -0.49 0.13 0.19 -0.55 8.40 7.68 1i3mB1 ALA 193 HA 0.00 0.12 0.37 -0.75 4.34 4.07 1i3mB1 ALA 193 HB3 -0.13 0.02 0.10 -0.04 1.41 1.35 1i3mB1 SER 194 H 0.15 -0.05 -0.45 -0.55 8.46 7.55 1i3mB1 SER 194 HA 0.10 0.18 0.45 -0.75 4.49 4.46 1i3mB1 SER 194 HB2 0.15 0.12 0.04 -0.04 3.95 4.22 1i3mB1 SER 194 HB3 0.36 0.03 0.04 -0.04 3.93 4.31 1i3mB1 GLY 195 H 0.19 0.38 -0.26 -0.55 8.43 8.19 1i3mB1 GLY 195 HA2 0.22 0.02 0.16 -0.51 4.01 3.90 1i3mB1 GLY 195 HA3 0.12 0.19 0.35 -0.51 4.01 4.16 1i3mB1 CYS 196 H 0.19 -0.11 -0.44 -0.55 8.50 7.59 1i3mB1 CYS 196 HA 0.25 0.30 0.59 -0.75 4.58 4.96 1i3mB1 CYS 196 HB2 0.08 -0.10 -0.06 -0.04 2.97 2.85 1i3mB1 CYS 196 HB3 0.13 -0.01 -0.01 -0.04 2.97 3.04 1i3mB1 ILE 197 H 0.03 0.06 -0.06 -0.55 8.25 7.73 1i3mB1 ILE 197 HA -0.30 0.26 0.77 -0.75 4.18 4.16 1i3mB1 ILE 197 HB -0.16 -0.03 0.02 -0.04 1.89 1.68 1i3mB1 ILE 197 HG12 -0.19 -0.05 -0.05 -0.04 1.49 1.16 1i3mB1 ILE 197 HG13 -0.31 -0.13 -0.20 -0.04 1.21 0.53 1i3mB1 ILE 197 HG23 0.03 0.02 -0.19 -0.04 0.93 0.75 1i3mB1 ILE 197 HD13 -0.68 0.01 -0.14 -0.04 0.88 0.02 1i3mB1 GLY 198 H -1.11 0.36 0.15 -0.55 8.43 7.28 1i3mB1 GLY 198 HA2 -0.27 -0.06 0.36 -0.51 4.01 3.53 1i3mB1 GLY 198 HA3 -2.10 0.19 0.36 -0.51 4.01 1.95 1i3mB1 GLU 199 H -0.62 0.17 0.13 -0.55 8.60 7.74 1i3mB1 GLU 199 HA -0.46 -0.09 0.48 -0.75 4.29 3.47 1i3mB1 GLU 199 HB2 -1.50 -0.02 0.14 -0.04 2.09 0.66 1i3mB1 GLU 199 HB3 -0.34 0.07 0.11 -0.04 1.99 1.80 1i3mB1 GLU 199 HG2 -0.22 0.07 -0.09 -0.04 2.34 2.07 1i3mB1 GLU 199 HG3 -0.54 -0.10 0.06 -0.04 2.34 1.72 1i3mB1 ASP 200 H -0.01 0.00 0.14 -0.55 8.40 7.98 1i3mB1 ASP 200 HA 0.12 0.30 0.81 -0.75 4.63 5.10 1i3mB1 ASP 200 HB2 0.10 0.08 -0.03 -0.04 2.71 2.82 1i3mB1 ASP 200 HB3 0.26 -0.09 0.21 -0.04 2.70 3.03 1i3mB1 PRO 201 HA 0.02 -0.05 0.38 -0.51 4.44 4.28 1i3mB1 PRO 201 HB2 0.00 0.19 -0.25 -0.04 2.28 2.19 1i3mB1 PRO 201 HB3 0.00 -0.13 0.02 -0.04 2.02 1.87 1i3mB1 PRO 201 HG2 -0.02 0.17 -0.04 -0.04 2.03 2.10 1i3mB1 PRO 201 HG3 -0.01 -0.10 -0.03 -0.04 2.03 1.85 1i3mB1 PRO 201 HD2 0.03 0.28 0.04 -0.04 3.68 3.98 1i3mB1 PRO 201 HD3 -0.02 -0.06 -0.44 -0.04 3.65 3.09 1i3mB1 GLN 202 H 0.02 0.06 0.16 -0.55 8.47 8.16 1i3mB1 GLN 202 HA 0.00 0.24 0.91 -0.75 4.36 4.76 1i3mB1 GLN 202 HB2 0.02 -0.07 0.11 -0.04 2.15 2.16 1i3mB1 GLN 202 HB3 0.02 0.03 0.05 -0.04 2.02 2.08 1i3mB1 GLN 202 HG2 0.05 -0.06 -0.03 -0.04 2.40 2.31 1i3mB1 GLN 202 HG3 0.05 -0.02 -0.01 -0.04 2.39 2.37 1i3mB1 GLN 202 HE21 0.02 -0.00 -0.12 -0.04 6.97 6.83 1i3mB1 GLN 202 HE22 0.07 0.38 -0.22 -0.04 7.69 7.87 1i3mB1 GLY 203 H -0.01 0.17 0.10 -0.55 8.43 8.15 1i3mB1 GLY 203 HA2 0.00 0.03 0.31 -0.51 4.01 3.84 1i3mB1 GLY 203 HA3 0.02 0.08 0.58 -0.51 4.01 4.19 1i3mB1 ILE 204 H 0.03 0.07 0.12 -0.55 8.25 7.93 1i3mB1 ILE 204 HA 0.01 0.15 0.47 -0.75 4.18 4.06 1i3mB1 ILE 204 HB 0.09 -0.06 0.13 -0.04 1.89 2.02 1i3mB1 ILE 204 HG12 0.05 0.08 0.01 -0.04 1.49 1.59 1i3mB1 ILE 204 HG13 0.04 -0.10 0.09 -0.04 1.21 1.20 1i3mB1 ILE 204 HG23 0.23 0.04 -0.10 -0.04 0.93 1.07 1i3mB1 ILE 204 HD13 0.08 -0.00 0.03 -0.04 0.88 0.94 1i3mB1 PRO 205 HA 0.07 -0.00 0.33 -0.51 4.44 4.32 1i3mB1 PRO 205 HB2 0.15 0.05 -0.13 -0.04 2.28 2.30 1i3mB1 PRO 205 HB3 0.05 -0.07 -0.00 -0.04 2.02 1.95 1i3mB1 PRO 205 HG2 -0.07 0.02 -0.25 -0.04 2.03 1.69 1i3mB1 PRO 205 HG3 -0.04 0.11 -0.11 -0.04 2.03 1.96 1i3mB1 PRO 205 HD2 -0.11 0.05 0.15 -0.04 3.68 3.73 1i3mB1 PRO 205 HD3 -0.05 0.43 0.23 -0.04 3.65 4.21 1i3mB1 ASN 206 H 0.08 0.03 0.17 -0.55 8.53 8.27 1i3mB1 ASN 206 HA 0.14 0.24 0.66 -0.75 4.76 5.04 1i3mB1 ASN 206 HB2 0.05 -0.05 0.04 -0.04 2.88 2.89 1i3mB1 ASN 206 HB3 0.06 -0.05 -0.06 -0.04 2.79 2.70 1i3mB1 ASN 206 HD21 0.05 0.11 -0.07 -0.04 7.03 7.08 1i3mB1 ASN 206 HD22 0.07 -0.01 -0.08 -0.04 7.74 7.68 1i3mB1 ASN 207 H 0.09 -0.00 0.03 -0.55 8.53 8.10 1i3mB1 ASN 207 HA 0.10 0.13 0.63 -0.75 4.76 4.87 1i3mB1 ASN 207 HB2 0.07 0.00 0.08 -0.04 2.88 2.98 1i3mB1 ASN 207 HB3 0.10 0.00 0.04 -0.04 2.79 2.89 1i3mB1 ASN 207 HD21 0.05 0.01 0.02 -0.04 7.03 7.06 1i3mB1 ASN 207 HD22 0.09 0.00 0.07 -0.04 7.74 7.86 1i3mB1 LEU 208 H 0.12 0.11 0.13 -0.55 8.37 8.19 1i3mB1 LEU 208 HA 0.03 0.20 0.31 -0.75 4.35 4.13 1i3mB1 LEU 208 HB2 0.07 0.06 0.12 -0.04 1.64 1.84 1i3mB1 LEU 208 HB3 0.12 -0.10 0.15 -0.04 1.64 1.78 1i3mB1 LEU 208 HG -0.05 0.00 -0.42 -0.04 1.64 1.13 1i3mB1 LEU 208 HD13 -0.09 0.02 -0.01 -0.04 0.93 0.80 1i3mB1 LEU 208 HD23 -0.05 0.00 -0.03 -0.04 0.89 0.78 1i3mB1 MET 209 H 0.06 0.07 -0.01 -0.55 8.47 8.04 1i3mB1 MET 209 HA -0.02 0.07 0.38 -0.75 4.52 4.20 1i3mB1 MET 209 HB2 0.02 0.04 0.08 -0.04 2.15 2.26 1i3mB1 MET 209 HB3 -0.02 0.05 0.03 -0.04 2.03 2.04 1i3mB1 MET 209 HG2 -0.09 -0.06 0.05 -0.04 2.63 2.50 1i3mB1 MET 209 HG3 -0.17 0.00 -0.00 -0.04 2.56 2.35 1i3mB1 MET 209 HE3 -0.14 0.02 -0.04 -0.04 2.10 1.91 1i3mB1 PRO 210 HA 0.02 0.12 0.45 -0.51 4.44 4.53 1i3mB1 PRO 210 HB2 0.02 0.10 -0.10 -0.04 2.28 2.26 1i3mB1 PRO 210 HB3 -0.00 0.11 0.04 -0.04 2.02 2.13 1i3mB1 PRO 210 HG2 0.04 -0.04 -0.03 -0.04 2.03 1.95 1i3mB1 PRO 210 HG3 -0.03 0.02 0.01 -0.04 2.03 1.99 1i3mB1 PRO 210 HD2 0.06 -0.05 -0.36 -0.04 3.68 3.28 1i3mB1 PRO 210 HD3 0.02 0.09 0.02 -0.04 3.65 3.74 1i3mB1 TYR 211 H 0.16 0.29 -0.40 -0.55 8.29 7.79 1i3mB1 TYR 211 HA 0.00 0.09 0.41 -0.75 4.56 4.32 1i3mB1 TYR 211 HB2 0.01 0.13 0.03 -0.04 3.06 3.19 1i3mB1 TYR 211 HB3 -0.02 0.02 0.08 -0.04 2.98 3.02 1i3mB1 TYR 211 HD2 0.01 0.11 -0.22 -0.04 7.15 7.01 1i3mB1 TYR 211 HE2 0.02 0.04 -0.18 -0.04 6.85 6.69 1i3mB1 VAL 212 H 0.13 0.54 -0.05 -0.55 8.24 8.30 1i3mB1 VAL 212 HA 0.11 0.03 0.33 -0.75 4.13 3.84 1i3mB1 VAL 212 HB 0.01 0.03 0.12 -0.04 2.12 2.23 1i3mB1 VAL 212 HG13 -0.02 0.01 -0.15 -0.04 0.97 0.77 1i3mB1 VAL 212 HG23 -0.01 0.01 -0.07 -0.04 0.95 0.84 1i3mB1 SER 213 H 0.05 0.62 -0.06 -0.55 8.46 8.53 1i3mB1 SER 213 HA 0.16 0.03 0.34 -0.75 4.49 4.26 1i3mB1 SER 213 HB2 0.17 0.05 0.02 -0.04 3.95 4.15 1i3mB1 SER 213 HB3 0.12 -0.09 0.03 -0.04 3.93 3.95 1i3mB1 GLN 214 H -0.05 0.47 -0.41 -0.55 8.47 7.93 1i3mB1 GLN 214 HA -0.06 0.08 0.46 -0.75 4.36 4.09 1i3mB1 GLN 214 HB2 -0.30 0.09 0.13 -0.04 2.15 2.03 1i3mB1 GLN 214 HB3 -0.20 -0.10 0.00 -0.04 2.02 1.68 1i3mB1 GLN 214 HG2 -0.13 0.03 0.00 -0.04 2.40 2.26 1i3mB1 GLN 214 HG3 -0.10 0.12 0.06 -0.04 2.39 2.42 1i3mB1 GLN 214 HE21 -0.07 0.03 -0.07 -0.04 6.97 6.82 1i3mB1 GLN 214 HE22 -0.08 -0.03 -0.04 -0.04 7.69 7.50 1i3mB1 VAL 215 H -0.02 0.43 -0.24 -0.55 8.24 7.86 1i3mB1 VAL 215 HA -0.02 0.16 0.51 -0.75 4.13 4.03 1i3mB1 VAL 215 HB 0.06 0.08 0.13 -0.04 2.12 2.35 1i3mB1 VAL 215 HG13 0.05 0.07 -0.15 -0.04 0.97 0.89 1i3mB1 VAL 215 HG23 0.14 -0.01 -0.30 -0.04 0.95 0.73 1i3mB1 ALA 216 H 0.05 0.40 -0.07 -0.55 8.40 8.23 1i3mB1 ALA 216 HA -0.03 0.14 0.27 -0.75 4.34 3.97 1i3mB1 ALA 216 HB3 -0.09 -0.02 -0.02 -0.04 1.41 1.24 1i3mB1 ILE 217 H 0.17 0.40 -0.22 -0.55 8.25 8.06 1i3mB1 ILE 217 HA 0.33 0.08 0.52 -0.75 4.18 4.35 1i3mB1 ILE 217 HB 0.08 0.01 0.04 -0.04 1.89 1.98 1i3mB1 ILE 217 HG12 -0.17 0.04 0.02 -0.04 1.49 1.35 1i3mB1 ILE 217 HG13 -0.03 -0.03 0.13 -0.04 1.21 1.24 1i3mB1 ILE 217 HG23 -0.05 -0.00 -0.06 -0.04 0.93 0.78 1i3mB1 ILE 217 HD13 -0.24 0.00 -0.05 -0.04 0.88 0.55 1i3mB1 GLY 218 H 0.03 0.25 -0.52 -0.55 8.43 7.64 1i3mB1 GLY 218 HA2 0.00 0.14 0.27 -0.51 4.01 3.91 1i3mB1 GLY 218 HA3 0.00 0.08 0.65 -0.51 4.01 4.23 1i3mB1 ARG 219 H -0.04 0.32 0.07 -0.55 8.46 8.26 1i3mB1 ARG 219 HA -0.05 0.08 0.56 -0.75 4.34 4.17 1i3mB1 ARG 219 HB2 -0.09 0.05 0.07 -0.04 1.90 1.89 1i3mB1 ARG 219 HB3 -0.11 -0.04 0.10 -0.04 1.80 1.71 1i3mB1 ARG 219 HG2 -0.10 -0.08 -0.08 -0.04 1.67 1.36 1i3mB1 ARG 219 HG3 -0.07 -0.01 0.09 -0.04 1.67 1.63 1i3mB1 ARG 219 HD2 -0.10 0.08 0.03 -0.04 3.22 3.18 1i3mB1 ARG 219 HD3 -0.12 0.01 0.01 -0.04 3.22 3.08 1i3mB1 ARG 220 H -0.07 0.44 -0.13 -0.55 8.46 8.14 1i3mB1 ARG 220 HA -0.05 0.16 0.92 -0.75 4.34 4.62 1i3mB1 ARG 220 HB2 -0.14 -0.01 -0.25 -0.04 1.90 1.47 1i3mB1 ARG 220 HB3 -0.06 -0.07 -0.05 -0.04 1.80 1.58 1i3mB1 ARG 220 HG2 -0.27 -0.04 -0.41 -0.04 1.67 0.90 1i3mB1 ARG 220 HG3 -0.88 0.00 -0.14 -0.04 1.67 0.62 1i3mB1 ARG 220 HD2 -0.29 -0.06 -0.05 -0.04 3.22 2.78 1i3mB1 ARG 220 HD3 -0.14 0.14 -0.10 -0.04 3.22 3.08 1i3mB1 GLU 221 H 0.03 0.08 0.07 -0.55 8.60 8.23 1i3mB1 GLU 221 HA 0.01 0.15 0.37 -0.75 4.29 4.07 1i3mB1 GLU 221 HB2 0.04 -0.07 0.07 -0.04 2.09 2.10 1i3mB1 GLU 221 HB3 0.02 0.00 0.00 -0.04 1.99 1.98 1i3mB1 GLU 221 HG2 0.02 -0.02 0.09 -0.04 2.34 2.39 1i3mB1 GLU 221 HG3 0.02 -0.03 0.02 -0.04 2.34 2.31 1i3mB1 ALA 222 H 0.11 0.13 -0.02 -0.55 8.40 8.07 1i3mB1 ALA 222 HA 0.08 0.30 0.56 -0.75 4.34 4.54 1i3mB1 ALA 222 HB3 0.04 -0.02 -0.35 -0.04 1.41 1.05 1i3mB1 LEU 223 H 0.11 0.67 0.23 -0.55 8.37 8.84 1i3mB1 LEU 223 HA -0.00 0.09 0.51 -0.75 4.35 4.19 1i3mB1 LEU 223 HB2 0.09 0.03 -0.03 -0.04 1.64 1.70 1i3mB1 LEU 223 HB3 0.07 0.07 0.09 -0.04 1.64 1.83 1i3mB1 LEU 223 HG -0.17 -0.05 -0.74 -0.04 1.64 0.65 1i3mB1 LEU 223 HD13 -0.30 -0.03 -0.06 -0.04 0.93 0.50 1i3mB1 LEU 223 HD23 -0.12 -0.03 -0.14 -0.04 0.89 0.57 1i3mB1 ASN 224 H -0.41 0.19 0.15 -0.55 8.53 7.92 1i3mB1 ASN 224 HA -0.05 0.22 0.84 -0.75 4.76 5.01 1i3mB1 ASN 224 HB2 -0.16 -0.02 0.13 -0.04 2.88 2.79 1i3mB1 ASN 224 HB3 0.05 -0.01 -0.04 -0.04 2.79 2.74 1i3mB1 ASN 224 HD21 0.05 0.02 -0.04 -0.04 7.03 7.02 1i3mB1 ASN 224 HD22 -0.00 -0.01 0.01 -0.04 7.74 7.70 1i3mB1 VAL 225 H -0.04 0.86 0.33 -0.55 8.24 8.84 1i3mB1 VAL 225 HA -0.31 0.05 0.69 -0.75 4.13 3.80 1i3mB1 VAL 225 HB 0.03 -0.03 0.05 -0.04 2.12 2.13 1i3mB1 VAL 225 HG13 -0.04 0.00 -0.15 -0.04 0.97 0.74 1i3mB1 VAL 225 HG23 -0.13 0.02 -0.18 -0.04 0.95 0.62 1i3mB1 PHE 226 H -0.31 0.14 0.09 -0.55 8.34 7.71 1i3mB1 PHE 226 HA 0.03 0.28 0.47 -0.75 4.62 4.65 1i3mB1 PHE 226 HB2 0.06 -0.06 0.28 -0.04 3.15 3.38 1i3mB1 PHE 226 HB3 0.06 -0.13 0.18 -0.04 3.06 3.13 1i3mB1 PHE 226 HD2 0.00 0.00 -0.10 -0.04 7.28 7.14 1i3mB1 PHE 226 HE2 -0.04 0.02 -0.04 -0.04 7.38 7.28 1i3mB1 PHE 226 HZ -0.09 0.04 -0.01 -0.04 7.32 7.22 1i3mB1 GLY 227 H 0.15 0.54 0.01 -0.55 8.43 8.58 1i3mB1 GLY 227 HA2 0.04 0.11 0.35 -0.51 4.01 4.01 1i3mB1 GLY 227 HA3 0.06 -0.00 0.44 -0.51 4.01 3.99 1i3mB1 ASN 228 H -0.00 0.16 0.10 -0.55 8.53 8.24 1i3mB1 ASN 228 HA 0.09 0.22 0.60 -0.75 4.76 4.92 1i3mB1 ASN 228 HB2 0.05 0.07 0.14 -0.04 2.88 3.10 1i3mB1 ASN 228 HB3 0.06 -0.04 -0.14 -0.04 2.79 2.64 1i3mB1 ASN 228 HD21 0.04 0.02 -0.01 -0.04 7.03 7.04 1i3mB1 ASN 228 HD22 0.06 -0.00 0.01 -0.04 7.74 7.77 1i3mB1 ASP 229 H -0.13 -0.00 0.01 -0.55 8.40 7.73 1i3mB1 ASP 229 HA -0.02 0.35 1.15 -0.75 4.63 5.35 1i3mB1 ASP 229 HB2 -0.07 0.05 0.20 -0.04 2.71 2.85 1i3mB1 ASP 229 HB3 -0.05 0.00 -0.02 -0.04 2.70 2.59 1i3mB1 TYR 230 H 0.11 0.64 -0.03 -0.55 8.29 8.46 1i3mB1 TYR 230 HA 0.03 0.13 0.61 -0.75 4.56 4.58 1i3mB1 TYR 230 HB2 0.04 0.05 -0.31 -0.04 3.06 2.79 1i3mB1 TYR 230 HB3 0.03 -0.07 -0.13 -0.04 2.98 2.77 1i3mB1 TYR 230 HD2 0.04 0.06 -0.05 -0.04 7.15 7.15 1i3mB1 TYR 230 HE2 0.05 0.17 -0.00 -0.04 6.85 7.03 1i3mB1 ASP 231 H 0.19 0.13 0.03 -0.55 8.40 8.20 1i3mB1 ASP 231 HA 0.07 0.19 0.51 -0.75 4.63 4.65 1i3mB1 ASP 231 HB2 0.05 0.07 0.05 -0.04 2.71 2.84 1i3mB1 ASP 231 HB3 0.08 -0.03 0.14 -0.04 2.70 2.85 1i3mB1 THR 232 H 0.10 0.56 -0.23 -0.55 8.28 8.17 1i3mB1 THR 232 HA 0.06 0.19 0.71 -0.75 4.39 4.60 1i3mB1 THR 232 HB 0.06 -0.08 -0.01 -0.04 4.32 4.24 1i3mB1 THR 232 HG23 0.07 0.02 -0.36 -0.04 1.22 0.91 1i3mB1 GLU 233 H 0.04 0.15 0.07 -0.55 8.60 8.31 1i3mB1 GLU 233 HA 0.03 0.15 0.33 -0.75 4.29 4.04 1i3mB1 GLU 233 HB2 0.02 0.08 0.11 -0.04 2.09 2.25 1i3mB1 GLU 233 HB3 0.01 -0.03 0.13 -0.04 1.99 2.07 1i3mB1 GLU 233 HG2 0.02 -0.07 -0.15 -0.04 2.34 2.10 1i3mB1 GLU 233 HG3 0.01 0.06 -0.06 -0.04 2.34 2.31 1i3mB1 ASP 234 H 0.04 -0.06 -0.32 -0.55 8.40 7.52 1i3mB1 ASP 234 HA 0.03 0.37 1.06 -0.75 4.63 5.34 1i3mB1 ASP 234 HB2 0.02 0.08 0.16 -0.04 2.71 2.94 1i3mB1 ASP 234 HB3 0.02 0.01 -0.08 -0.04 2.70 2.61 1i3mB1 GLY 235 H 0.07 0.21 -0.23 -0.55 8.43 7.93 1i3mB1 GLY 235 HA2 0.10 0.31 0.30 -0.51 4.01 4.20 1i3mB1 GLY 235 HA3 0.06 0.41 0.54 -0.51 4.01 4.52 1i3mB1 THR 236 H 0.07 -0.03 -0.51 -0.55 8.28 7.26 1i3mB1 THR 236 HA 0.19 0.37 0.83 -0.75 4.39 5.04 1i3mB1 THR 236 HB 0.04 -0.01 0.17 -0.04 4.32 4.48 1i3mB1 THR 236 HG23 0.02 0.10 -0.02 -0.04 1.22 1.28 1i3mB1 GLY 237 H 0.07 0.18 0.17 -0.55 8.43 8.30 1i3mB1 GLY 237 HA2 -0.17 0.36 0.54 -0.51 4.01 4.23 1i3mB1 GLY 237 HA3 -0.09 0.03 0.37 -0.51 4.01 3.81 1i3mB1 VAL 238 H -0.03 0.67 0.45 -0.55 8.24 8.78 1i3mB1 VAL 238 HA 0.09 0.27 0.86 -0.75 4.13 4.59 1i3mB1 VAL 238 HB 0.06 0.03 0.15 -0.04 2.12 2.32 1i3mB1 VAL 238 HG13 0.04 -0.03 -0.31 -0.04 0.97 0.62 1i3mB1 VAL 238 HG23 0.04 0.02 -0.21 -0.04 0.95 0.76 1i3mB1 ARG 239 H 0.11 0.57 0.39 -0.55 8.46 8.97 1i3mB1 ARG 239 HA -0.00 0.37 0.98 -0.75 4.34 4.93 1i3mB1 ARG 239 HB2 -0.84 -0.02 -0.04 -0.04 1.90 0.95 1i3mB1 ARG 239 HB3 -0.39 -0.04 0.02 -0.04 1.80 1.35 1i3mB1 ARG 239 HG2 -0.00 -0.04 -0.57 -0.04 1.67 1.02 1i3mB1 ARG 239 HG3 -0.06 -0.04 -0.11 -0.04 1.67 1.42 1i3mB1 ARG 239 HD2 -0.05 -0.06 0.00 -0.04 3.22 3.07 1i3mB1 ARG 239 HD3 -0.02 0.17 0.10 -0.04 3.22 3.42 1i3mB1 ASP 240 H 0.02 0.26 0.22 -0.55 8.40 8.36 1i3mB1 ASP 240 HA 0.01 0.39 0.84 -0.75 4.63 5.12 1i3mB1 ASP 240 HB2 0.07 0.00 0.22 -0.04 2.71 2.97 1i3mB1 ASP 240 HB3 0.14 -0.01 0.30 -0.04 2.70 3.09 1i3mB1 TYR 241 H 0.22 0.29 0.21 -0.55 8.29 8.46 1i3mB1 TYR 241 HA 0.14 0.28 0.77 -0.75 4.56 4.99 1i3mB1 TYR 241 HB2 0.14 -0.02 0.11 -0.04 3.06 3.25 1i3mB1 TYR 241 HB3 0.08 0.01 -0.02 -0.04 2.98 3.02 1i3mB1 TYR 241 HD2 0.14 0.07 -0.00 -0.04 7.15 7.31 1i3mB1 TYR 241 HE2 0.08 0.05 -0.02 -0.04 6.85 6.91 1i3mB1 ILE 242 H 0.20 0.69 0.19 -0.55 8.25 8.79 1i3mB1 ILE 242 HA 0.18 0.19 0.90 -0.75 4.18 4.70 1i3mB1 ILE 242 HB 0.20 -0.12 -0.18 -0.04 1.89 1.76 1i3mB1 ILE 242 HG12 0.22 0.06 -0.35 -0.04 1.49 1.38 1i3mB1 ILE 242 HG13 0.22 -0.03 -0.04 -0.04 1.21 1.32 1i3mB1 ILE 242 HG23 0.19 0.02 -0.20 -0.04 0.93 0.89 1i3mB1 ILE 242 HD13 0.46 0.00 -0.40 -0.04 0.88 0.91 1i3mB1 HIS 243 H 0.23 0.19 0.09 -0.55 8.41 8.38 1i3mB1 HIS 243 HA 0.05 0.31 0.52 -0.75 4.63 4.75 1i3mB1 HIS 243 HB2 0.05 0.16 0.11 -0.04 3.26 3.53 1i3mB1 HIS 243 HB3 0.04 -0.18 0.16 -0.04 3.20 3.18 1i3mB1 HIS 243 HD2 0.02 0.01 -0.17 -0.04 6.97 6.78 1i3mB1 HIS 243 HE1 -0.01 0.23 -0.14 -0.04 7.75 7.79 1i3mB1 VAL 244 H -0.23 0.81 0.32 -0.55 8.24 8.59 1i3mB1 VAL 244 HA -0.18 0.02 0.31 -0.75 4.13 3.52 1i3mB1 VAL 244 HB -0.48 0.07 -0.04 -0.04 2.12 1.63 1i3mB1 VAL 244 HG13 -0.69 0.01 -0.31 -0.04 0.97 -0.06 1i3mB1 VAL 244 HG23 -0.88 0.00 -0.09 -0.04 0.95 -0.06 1i3mB1 VAL 245 H 0.75 0.07 -0.42 -0.55 8.24 8.08 1i3mB1 VAL 245 HA 0.10 0.16 0.44 -0.75 4.13 4.08 1i3mB1 VAL 245 HB -0.16 -0.04 0.00 -0.04 2.12 1.88 1i3mB1 VAL 245 HG13 0.03 0.04 -0.12 -0.04 0.97 0.87 1i3mB1 VAL 245 HG23 0.21 0.01 -0.10 -0.04 0.95 1.02 1i3mB1 ASP 246 H 0.16 0.14 -0.15 -0.55 8.40 8.00 1i3mB1 ASP 246 HA 0.23 0.16 0.45 -0.75 4.63 4.72 1i3mB1 ASP 246 HB2 0.23 0.10 0.14 -0.04 2.71 3.14 1i3mB1 ASP 246 HB3 0.40 0.06 -0.07 -0.04 2.70 3.04 1i3mB1 LEU 247 H 0.17 0.40 -0.23 -0.55 8.37 8.16 1i3mB1 LEU 247 HA 0.05 0.04 0.27 -0.75 4.35 3.95 1i3mB1 LEU 247 HB2 0.00 0.02 -0.08 -0.04 1.64 1.54 1i3mB1 LEU 247 HB3 -0.13 0.10 -0.03 -0.04 1.64 1.55 1i3mB1 LEU 247 HG -0.31 0.04 -0.11 -0.04 1.64 1.22 1i3mB1 LEU 247 HD13 0.03 -0.02 -0.11 -0.04 0.93 0.79 1i3mB1 LEU 247 HD23 -0.40 -0.01 -0.09 -0.04 0.89 0.35 1i3mB1 ALA 248 H 0.03 0.51 -0.30 -0.55 8.40 8.09 1i3mB1 ALA 248 HA -0.01 -0.01 0.30 -0.75 4.34 3.86 1i3mB1 ALA 248 HB3 0.01 0.03 -0.07 -0.04 1.41 1.33 1i3mB1 LYS 249 H 0.17 0.47 -0.24 -0.55 8.42 8.26 1i3mB1 LYS 249 HA 0.14 0.05 0.40 -0.75 4.32 4.15 1i3mB1 LYS 249 HB2 0.36 0.06 0.16 -0.04 1.87 2.41 1i3mB1 LYS 249 HB3 0.28 0.01 0.03 -0.04 1.79 2.06 1i3mB1 LYS 249 HG2 0.12 0.03 0.03 -0.04 1.46 1.60 1i3mB1 LYS 249 HG3 0.13 0.11 0.09 -0.04 1.46 1.74 1i3mB1 LYS 249 HD2 0.10 -0.12 -0.03 -0.04 1.69 1.60 1i3mB1 LYS 249 HD3 0.10 0.05 0.00 -0.04 1.68 1.79 1i3mB1 LYS 249 HE2 0.06 -0.06 -0.06 -0.04 2.99 2.89 1i3mB1 LYS 249 HE3 0.02 -0.05 -0.04 -0.04 2.99 2.88 1i3mB1 GLY 250 H 0.06 0.41 -0.45 -0.55 8.43 7.91 1i3mB1 GLY 250 HA2 -0.84 0.05 0.33 -0.51 4.01 3.04 1i3mB1 GLY 250 HA3 -1.00 -0.01 0.21 -0.51 4.01 2.70 1i3mB1 HIS 251 H 0.16 0.48 -0.39 -0.55 8.41 8.11 1i3mB1 HIS 251 HA -0.08 0.01 0.41 -0.75 4.63 4.22 1i3mB1 HIS 251 HB2 0.02 0.27 0.11 -0.04 3.26 3.62 1i3mB1 HIS 251 HB3 -0.01 -0.04 -0.04 -0.04 3.20 3.07 1i3mB1 HIS 251 HD2 -0.14 -0.01 -0.13 -0.04 6.97 6.64 1i3mB1 HIS 251 HE1 -0.16 -0.12 -0.20 -0.04 7.75 7.22 1i3mB1 ILE 252 H 0.06 0.33 -0.25 -0.55 8.25 7.83 1i3mB1 ILE 252 HA -0.09 0.07 0.45 -0.75 4.18 3.86 1i3mB1 ILE 252 HB 0.09 0.14 0.09 -0.04 1.89 2.17 1i3mB1 ILE 252 HG12 0.07 0.02 0.02 -0.04 1.49 1.55 1i3mB1 ILE 252 HG13 0.09 0.06 -0.09 -0.04 1.21 1.23 1i3mB1 ILE 252 HG23 0.16 0.01 -0.08 -0.04 0.93 0.98 1i3mB1 ILE 252 HD13 -0.10 -0.03 -0.19 -0.04 0.88 0.52 1i3mB1 ALA 253 H 0.01 0.38 -0.18 -0.55 8.40 8.06 1i3mB1 ALA 253 HA 0.05 0.08 0.40 -0.75 4.34 4.12 1i3mB1 ALA 253 HB3 0.03 0.08 0.04 -0.04 1.41 1.51 1i3mB1 ALA 254 H -0.10 0.34 -0.39 -0.55 8.40 7.71 1i3mB1 ALA 254 HA -0.04 0.02 0.33 -0.75 4.34 3.90 1i3mB1 ALA 254 HB3 -0.08 0.03 0.04 -0.04 1.41 1.36 1i3mB1 LEU 255 H -0.02 0.42 -0.31 -0.55 8.37 7.90 1i3mB1 LEU 255 HA 0.01 -0.02 0.28 -0.75 4.35 3.87 1i3mB1 LEU 255 HB2 -0.06 0.13 0.12 -0.04 1.64 1.79 1i3mB1 LEU 255 HB3 0.03 -0.01 -0.07 -0.04 1.64 1.55 1i3mB1 LEU 255 HG -0.09 0.14 0.02 -0.04 1.64 1.67 1i3mB1 LEU 255 HD13 -0.50 -0.02 -0.09 -0.04 0.93 0.28 1i3mB1 LEU 255 HD23 -0.03 -0.02 -0.14 -0.04 0.89 0.66 1i3mB1 ARG 256 H 0.06 0.47 -0.14 -0.55 8.46 8.30 1i3mB1 ARG 256 HA 0.09 0.02 0.39 -0.75 4.34 4.08 1i3mB1 ARG 256 HB2 0.06 0.15 0.11 -0.04 1.90 2.17 1i3mB1 ARG 256 HB3 0.06 -0.02 -0.00 -0.04 1.80 1.80 1i3mB1 ARG 256 HG2 0.13 -0.03 0.01 -0.04 1.67 1.74 1i3mB1 ARG 256 HG3 0.13 0.12 0.03 -0.04 1.67 1.91 1i3mB1 ARG 256 HD2 0.07 -0.01 -0.01 -0.04 3.22 3.23 1i3mB1 ARG 256 HD3 0.10 -0.03 -0.03 -0.04 3.22 3.23 1i3mB1 LYS 257 H 0.03 0.42 -0.37 -0.55 8.42 7.95 1i3mB1 LYS 257 HA 0.05 0.05 0.39 -0.75 4.32 4.05 1i3mB1 LYS 257 HB2 0.02 0.07 0.08 -0.04 1.87 2.00 1i3mB1 LYS 257 HB3 0.07 0.04 0.03 -0.04 1.79 1.89 1i3mB1 LYS 257 HG2 0.19 -0.11 -0.11 -0.04 1.46 1.39 1i3mB1 LYS 257 HG3 0.11 -0.04 -0.13 -0.04 1.46 1.37 1i3mB1 LYS 257 HD2 0.06 -0.00 0.04 -0.04 1.69 1.75 1i3mB1 LYS 257 HD3 0.02 0.09 -0.02 -0.04 1.68 1.73 1i3mB1 LYS 257 HE2 0.18 -0.13 -0.15 -0.04 2.99 2.85 1i3mB1 LYS 257 HE3 0.13 -0.03 -0.06 -0.04 2.99 3.00 1i3mB1 LEU 258 H 0.05 0.50 -0.17 -0.55 8.37 8.21 1i3mB1 LEU 258 HA 0.06 -0.07 0.37 -0.75 4.35 3.96 1i3mB1 LEU 258 HB2 0.05 0.22 0.11 -0.04 1.64 1.98 1i3mB1 LEU 258 HB3 0.05 -0.02 -0.00 -0.04 1.64 1.62 1i3mB1 LEU 258 HG 0.05 0.18 -0.01 -0.04 1.64 1.82 1i3mB1 LEU 258 HD13 0.04 -0.04 -0.24 -0.04 0.93 0.66 1i3mB1 LEU 258 HD23 0.08 0.01 -0.17 -0.04 0.89 0.78 1i3mB1 LYS 259 H 0.06 0.39 -0.32 -0.55 8.42 7.99 1i3mB1 LYS 259 HA 0.04 0.03 0.38 -0.75 4.32 4.02 1i3mB1 LYS 259 HB2 0.05 0.14 0.08 -0.04 1.87 2.10 1i3mB1 LYS 259 HB3 0.04 -0.06 0.11 -0.04 1.79 1.84 1i3mB1 LYS 259 HG2 0.06 -0.04 0.00 -0.04 1.46 1.44 1i3mB1 LYS 259 HG3 0.08 0.04 0.03 -0.04 1.46 1.56 1i3mB1 LYS 259 HD2 0.07 -0.03 -0.01 -0.04 1.69 1.67 1i3mB1 LYS 259 HD3 0.04 -0.02 0.02 -0.04 1.68 1.69 1i3mB1 LYS 259 HE2 0.09 -0.01 -0.06 -0.04 2.99 2.97 1i3mB1 LYS 259 HE3 0.07 -0.02 -0.03 -0.04 2.99 2.97 1i3mB1 GLU 260 H 0.05 0.48 -0.49 -0.55 8.60 8.10 1i3mB1 GLU 260 HA 0.04 0.05 0.53 -0.75 4.29 4.15 1i3mB1 GLU 260 HB2 0.05 0.10 0.04 -0.04 2.09 2.25 1i3mB1 GLU 260 HB3 0.04 -0.07 0.08 -0.04 1.99 2.00 1i3mB1 GLU 260 HG2 0.04 -0.06 -0.01 -0.04 2.34 2.27 1i3mB1 GLU 260 HG3 0.05 0.14 0.06 -0.04 2.34 2.55 1i3mB1 GLN 261 H 0.04 0.52 -0.38 -0.55 8.47 8.11 1i3mB1 GLN 261 HA 0.04 0.06 0.33 -0.75 4.36 4.04 1i3mB1 GLN 261 HB2 0.03 0.13 0.19 -0.04 2.15 2.46 1i3mB1 GLN 261 HB3 0.03 -0.03 0.20 -0.04 2.02 2.18 1i3mB1 GLN 261 HG2 0.03 0.10 -0.29 -0.04 2.40 2.20 1i3mB1 GLN 261 HG3 0.02 -0.08 -0.03 -0.04 2.39 2.26 1i3mB1 GLN 261 HE21 0.01 -0.04 0.03 -0.04 6.97 6.92 1i3mB1 GLN 261 HE22 0.02 0.09 0.03 -0.04 7.69 7.78 1i3mB1 CYS 262 H 0.06 0.15 -0.05 -0.55 8.50 8.11 1i3mB1 CYS 262 HA 0.06 0.10 0.32 -0.75 4.58 4.30 1i3mB1 CYS 262 HB2 0.09 -0.09 -0.06 -0.04 2.97 2.87 1i3mB1 CYS 262 HB3 0.08 0.07 -0.04 -0.04 2.97 3.03 1i3mB1 GLY 263 H 0.07 0.08 -0.25 -0.55 8.43 7.79 1i3mB1 GLY 263 HA2 0.09 0.40 0.41 -0.51 4.01 4.41 1i3mB1 GLY 263 HA3 0.05 0.05 0.51 -0.51 4.01 4.11 1i3mB1 CYS 264 H 0.03 0.15 0.15 -0.55 8.50 8.28 1i3mB1 CYS 264 HA 0.03 0.21 0.87 -0.75 4.58 4.93 1i3mB1 CYS 264 HB2 -0.02 0.01 0.02 -0.04 2.97 2.93 1i3mB1 CYS 264 HB3 -0.02 -0.00 0.14 -0.04 2.97 3.05 1i3mB1 ARG 265 H -0.00 0.74 0.41 -0.55 8.46 9.05 1i3mB1 ARG 265 HA -0.13 0.15 0.82 -0.75 4.34 4.42 1i3mB1 ARG 265 HB2 0.06 -0.05 -0.01 -0.04 1.90 1.86 1i3mB1 ARG 265 HB3 -0.34 -0.08 0.01 -0.04 1.80 1.35 1i3mB1 ARG 265 HG2 0.05 0.11 -0.57 -0.04 1.67 1.21 1i3mB1 ARG 265 HG3 0.14 -0.02 -0.14 -0.04 1.67 1.60 1i3mB1 ARG 265 HD2 0.04 -0.13 -0.01 -0.04 3.22 3.08 1i3mB1 ARG 265 HD3 -0.01 0.11 0.02 -0.04 3.22 3.30 1i3mB1 ILE 266 H -0.43 0.25 0.15 -0.55 8.25 7.67 1i3mB1 ILE 266 HA -0.18 0.24 1.05 -0.75 4.18 4.54 1i3mB1 ILE 266 HB -0.12 -0.01 0.08 -0.04 1.89 1.80 1i3mB1 ILE 266 HG12 -0.08 0.05 -0.27 -0.04 1.49 1.15 1i3mB1 ILE 266 HG13 -0.10 0.01 -0.35 -0.04 1.21 0.73 1i3mB1 ILE 266 HG23 -0.04 -0.02 -0.11 -0.04 0.93 0.71 1i3mB1 ILE 266 HD13 -0.04 0.01 -0.10 -0.04 0.88 0.70 1i3mB1 TYR 267 H -0.01 0.74 0.33 -0.55 8.29 8.80 1i3mB1 TYR 267 HA 0.08 0.11 0.96 -0.75 4.56 4.96 1i3mB1 TYR 267 HB2 -0.04 -0.00 -0.10 -0.04 3.06 2.88 1i3mB1 TYR 267 HB3 0.04 0.02 -0.05 -0.04 2.98 2.95 1i3mB1 TYR 267 HD2 0.02 -0.08 -0.20 -0.04 7.15 6.86 1i3mB1 TYR 267 HE2 0.03 0.05 -0.15 -0.04 6.85 6.74 1i3mB1 ASN 268 H 0.27 0.09 0.16 -0.55 8.53 8.49 1i3mB1 ASN 268 HA 0.32 0.14 0.54 -0.75 4.76 5.01 1i3mB1 ASN 268 HB2 0.23 -0.02 0.11 -0.04 2.88 3.15 1i3mB1 ASN 268 HB3 0.30 -0.08 -0.16 -0.04 2.79 2.81 1i3mB1 ASN 268 HD21 0.15 0.12 0.02 -0.04 7.03 7.28 1i3mB1 ASN 268 HD22 0.12 0.30 0.19 -0.04 7.74 8.31 1i3mB1 LEU 269 H 0.36 0.66 0.03 -0.55 8.37 8.88 1i3mB1 LEU 269 HA 0.04 0.24 0.77 -0.75 4.35 4.63 1i3mB1 LEU 269 HB2 0.21 -0.07 -0.04 -0.04 1.64 1.70 1i3mB1 LEU 269 HB3 -0.08 -0.05 -0.05 -0.04 1.64 1.41 1i3mB1 LEU 269 HG -0.12 0.01 -0.34 -0.04 1.64 1.15 1i3mB1 LEU 269 HD13 -0.38 -0.00 -0.14 -0.04 0.93 0.36 1i3mB1 LEU 269 HD23 -1.13 0.08 -0.13 -0.04 0.89 -0.33 1i3mB1 GLY 270 H 0.35 0.39 -0.06 -0.55 8.43 8.56 1i3mB1 GLY 270 HA2 0.19 0.09 0.50 -0.51 4.01 4.28 1i3mB1 GLY 270 HA3 -0.20 -0.05 0.26 -0.51 4.01 3.50 1i3mB1 THR 271 H 0.02 0.09 0.11 -0.55 8.28 7.96 1i3mB1 THR 271 HA -0.01 0.21 0.82 -0.75 4.39 4.65 1i3mB1 THR 271 HB 0.01 0.10 0.09 -0.04 4.32 4.49 1i3mB1 THR 271 HG23 0.10 0.00 0.05 -0.04 1.22 1.34 1i3mB1 GLY 272 H -0.09 -0.13 0.05 -0.55 8.43 7.72 1i3mB1 GLY 272 HA2 -0.04 0.35 0.38 -0.51 4.01 4.18 1i3mB1 GLY 272 HA3 -0.04 0.23 0.69 -0.51 4.01 4.39 1i3mB1 THR 273 H -0.07 -0.02 -0.19 -0.55 8.28 7.45 1i3mB1 THR 273 HA -0.30 0.24 0.93 -0.75 4.39 4.51 1i3mB1 THR 273 HB -0.08 -0.09 0.08 -0.04 4.32 4.19 1i3mB1 THR 273 HG23 -0.57 0.01 -0.12 -0.04 1.22 0.50 1i3mB1 GLY 274 H -0.58 0.23 0.10 -0.55 8.43 7.64 1i3mB1 GLY 274 HA2 -0.13 0.24 0.68 -0.51 4.01 4.29 1i3mB1 GLY 274 HA3 -0.34 -0.00 0.13 -0.51 4.01 3.29 1i3mB1 TYR 275 H 0.16 0.64 0.44 -0.55 8.29 8.97 1i3mB1 TYR 275 HA 0.02 0.15 0.89 -0.75 4.56 4.86 1i3mB1 TYR 275 HB2 0.25 -0.01 0.12 -0.04 3.06 3.37 1i3mB1 TYR 275 HB3 0.06 0.01 0.02 -0.04 2.98 3.02 1i3mB1 TYR 275 HD2 0.07 -0.03 0.02 -0.04 7.15 7.16 1i3mB1 TYR 275 HE2 0.01 0.00 -0.01 -0.04 6.85 6.81 1i3mB1 SER 276 H 0.16 0.10 0.16 -0.55 8.46 8.33 1i3mB1 SER 276 HA 0.11 0.49 0.85 -0.75 4.49 5.18 1i3mB1 SER 276 HB2 0.05 0.10 -0.01 -0.04 3.95 4.04 1i3mB1 SER 276 HB3 0.05 0.03 0.03 -0.04 3.93 4.00 1i3mB1 VAL 277 H 0.04 0.37 0.14 -0.55 8.24 8.24 1i3mB1 VAL 277 HA -0.01 0.06 0.38 -0.75 4.13 3.81 1i3mB1 VAL 277 HB -0.06 -0.04 0.16 -0.04 2.12 2.14 1i3mB1 VAL 277 HG13 -0.14 0.01 -0.07 -0.04 0.97 0.73 1i3mB1 VAL 277 HG23 0.01 0.06 0.11 -0.04 0.95 1.09 1i3mB1 LEU 278 H -0.08 0.11 -0.10 -0.55 8.37 7.76 1i3mB1 LEU 278 HA -0.25 0.13 0.35 -0.75 4.35 3.82 1i3mB1 LEU 278 HB2 -0.06 -0.07 0.02 -0.04 1.64 1.49 1i3mB1 LEU 278 HB3 -0.12 0.09 -0.01 -0.04 1.64 1.56 1i3mB1 LEU 278 HG -0.12 -0.11 0.05 -0.04 1.64 1.43 1i3mB1 LEU 278 HD13 -0.04 0.04 0.01 -0.04 0.93 0.90 1i3mB1 LEU 278 HD23 -0.54 0.02 -0.05 -0.04 0.89 0.27 1i3mB1 GLN 279 H -0.01 0.03 -0.34 -0.55 8.47 7.60 1i3mB1 GLN 279 HA -0.03 0.12 0.48 -0.75 4.36 4.17 1i3mB1 GLN 279 HB2 0.11 -0.01 0.14 -0.04 2.15 2.35 1i3mB1 GLN 279 HB3 0.04 0.03 0.04 -0.04 2.02 2.09 1i3mB1 GLN 279 HG2 0.05 0.10 0.04 -0.04 2.40 2.55 1i3mB1 GLN 279 HG3 0.04 -0.07 0.04 -0.04 2.39 2.37 1i3mB1 GLN 279 HE21 0.13 0.07 0.05 -0.04 6.97 7.18 1i3mB1 GLN 279 HE22 0.11 0.05 0.03 -0.04 7.69 7.84 1i3mB1 MET 280 H -0.07 0.54 -0.21 -0.55 8.47 8.18 1i3mB1 MET 280 HA -0.20 0.00 0.43 -0.75 4.52 4.00 1i3mB1 MET 280 HB2 -0.17 0.14 0.09 -0.04 2.15 2.17 1i3mB1 MET 280 HB3 -0.27 -0.05 -0.02 -0.04 2.03 1.65 1i3mB1 MET 280 HG2 -0.08 0.22 -0.11 -0.04 2.63 2.62 1i3mB1 MET 280 HG3 -0.73 -0.06 -0.06 -0.04 2.56 1.66 1i3mB1 MET 280 HE3 -0.52 -0.01 -0.04 -0.04 2.10 1.49 1i3mB1 VAL 281 H -0.13 0.45 -0.13 -0.55 8.24 7.89 1i3mB1 VAL 281 HA -0.09 0.04 0.37 -0.75 4.13 3.70 1i3mB1 VAL 281 HB -0.18 0.04 0.17 -0.04 2.12 2.11 1i3mB1 VAL 281 HG13 -0.04 0.02 -0.10 -0.04 0.97 0.81 1i3mB1 VAL 281 HG23 -0.17 0.03 -0.04 -0.04 0.95 0.73 1i3mB1 GLN 282 H -0.09 0.56 -0.13 -0.55 8.47 8.27 1i3mB1 GLN 282 HA -0.06 0.08 0.40 -0.75 4.36 4.02 1i3mB1 GLN 282 HB2 -0.04 0.01 0.11 -0.04 2.15 2.19 1i3mB1 GLN 282 HB3 -0.06 0.02 0.18 -0.04 2.02 2.12 1i3mB1 GLN 282 HG2 -0.06 -0.02 -0.30 -0.04 2.40 1.98 1i3mB1 GLN 282 HG3 -0.04 0.02 0.02 -0.04 2.39 2.35 1i3mB1 GLN 282 HE21 -0.02 -0.01 -0.02 -0.04 6.97 6.88 1i3mB1 GLN 282 HE22 -0.03 0.01 -0.05 -0.04 7.69 7.57 1i3mB1 ALA 283 H -0.11 0.62 -0.11 -0.55 8.40 8.25 1i3mB1 ALA 283 HA -0.10 0.02 0.47 -0.75 4.34 3.99 1i3mB1 ALA 283 HB3 -0.16 -0.02 0.07 -0.04 1.41 1.27 1i3mB1 MET 284 H -0.11 0.52 -0.36 -0.55 8.47 7.97 1i3mB1 MET 284 HA -0.09 -0.01 0.54 -0.75 4.52 4.21 1i3mB1 MET 284 HB2 -0.08 0.12 0.12 -0.04 2.15 2.26 1i3mB1 MET 284 HB3 -0.08 0.02 -0.03 -0.04 2.03 1.89 1i3mB1 MET 284 HG2 -0.09 0.00 -0.00 -0.04 2.63 2.50 1i3mB1 MET 284 HG3 -0.04 -0.07 -0.05 -0.04 2.56 2.36 1i3mB1 MET 284 HE3 0.14 0.01 -0.06 -0.04 2.10 2.16 1i3mB1 GLU 285 H -0.11 0.46 -0.11 -0.55 8.60 8.29 1i3mB1 GLU 285 HA -0.19 0.17 0.50 -0.75 4.29 4.01 1i3mB1 GLU 285 HB2 -0.08 0.04 0.22 -0.04 2.09 2.23 1i3mB1 GLU 285 HB3 -0.09 -0.02 0.02 -0.04 1.99 1.85 1i3mB1 GLU 285 HG2 -0.09 0.24 0.15 -0.04 2.34 2.60 1i3mB1 GLU 285 HG3 -0.07 0.06 0.05 -0.04 2.34 2.34 1i3mB1 LYS 286 H -0.11 0.44 -0.15 -0.55 8.42 8.05 1i3mB1 LYS 286 HA -0.10 0.05 0.34 -0.75 4.32 3.86 1i3mB1 LYS 286 HB2 -0.08 0.05 0.15 -0.04 1.87 1.95 1i3mB1 LYS 286 HB3 -0.07 -0.04 -0.02 -0.04 1.79 1.63 1i3mB1 LYS 286 HG2 -0.06 0.00 0.01 -0.04 1.46 1.37 1i3mB1 LYS 286 HG3 -0.07 0.10 0.02 -0.04 1.46 1.48 1i3mB1 LYS 286 HD2 -0.04 0.01 -0.00 -0.04 1.69 1.61 1i3mB1 LYS 286 HD3 -0.04 -0.03 -0.02 -0.04 1.68 1.55 1i3mB1 LYS 286 HE2 -0.06 -0.04 -0.02 -0.04 2.99 2.84 1i3mB1 LYS 286 HE3 -0.05 0.01 0.00 -0.04 2.99 2.91 1i3mB1 ALA 287 H -0.13 0.45 -0.15 -0.55 8.40 8.03 1i3mB1 ALA 287 HA -0.07 0.01 0.44 -0.75 4.34 3.96 1i3mB1 ALA 287 HB3 -0.02 -0.03 -0.05 -0.04 1.41 1.26 1i3mB1 SER 288 H -0.45 0.59 -0.12 -0.55 8.46 7.93 1i3mB1 SER 288 HA -1.77 0.13 0.66 -0.75 4.49 2.76 1i3mB1 SER 288 HB2 -2.68 0.03 0.02 -0.04 3.95 1.28 1i3mB1 SER 288 HB3 -1.42 -0.09 0.06 -0.04 3.93 2.44 1i3mB1 GLY 289 H -0.31 0.51 -0.17 -0.55 8.43 7.91 1i3mB1 GLY 289 HA2 -0.16 -0.01 0.31 -0.51 4.01 3.64 1i3mB1 GLY 289 HA3 -0.17 0.04 0.45 -0.51 4.01 3.82 1i3mB1 LYS 290 H -0.38 0.04 -0.27 -0.55 8.42 7.26 1i3mB1 LYS 290 HA -0.14 0.21 1.02 -0.75 4.32 4.66 1i3mB1 LYS 290 HB2 -0.32 -0.14 -0.12 -0.04 1.87 1.25 1i3mB1 LYS 290 HB3 -0.13 0.10 0.08 -0.04 1.79 1.80 1i3mB1 LYS 290 HG2 -0.50 0.06 -0.28 -0.04 1.46 0.69 1i3mB1 LYS 290 HG3 -0.22 0.19 -0.06 -0.04 1.46 1.32 1i3mB1 LYS 290 HD2 -0.02 0.04 0.03 -0.04 1.69 1.70 1i3mB1 LYS 290 HD3 -0.09 0.01 -0.05 -0.04 1.68 1.51 1i3mB1 LYS 290 HE2 -0.01 0.04 -0.07 -0.04 2.99 2.90 1i3mB1 LYS 290 HE3 0.17 -0.00 -0.03 -0.04 2.99 3.09 1i3mB1 LYS 291 H -0.07 0.18 0.16 -0.55 8.42 8.13 1i3mB1 LYS 291 HA -0.06 0.07 0.78 -0.75 4.32 4.36 1i3mB1 LYS 291 HB2 -0.03 0.04 0.08 -0.04 1.87 1.91 1i3mB1 LYS 291 HB3 -0.03 -0.06 0.04 -0.04 1.79 1.70 1i3mB1 LYS 291 HG2 -0.06 0.04 -0.42 -0.04 1.46 0.97 1i3mB1 LYS 291 HG3 -0.05 0.05 0.01 -0.04 1.46 1.43 1i3mB1 LYS 291 HD2 -0.03 -0.03 -0.06 -0.04 1.69 1.52 1i3mB1 LYS 291 HD3 -0.04 0.02 -0.05 -0.04 1.68 1.57 1i3mB1 LYS 291 HE2 -0.03 0.03 -0.00 -0.04 2.99 2.95 1i3mB1 LYS 291 HE3 -0.03 -0.04 -0.03 -0.04 2.99 2.86 1i3mB1 ILE 292 H -0.01 0.10 0.03 -0.55 8.25 7.81 1i3mB1 ILE 292 HA 0.01 0.31 0.78 -0.75 4.18 4.52 1i3mB1 ILE 292 HB -0.00 -0.09 0.12 -0.04 1.89 1.88 1i3mB1 ILE 292 HG12 -0.05 0.09 -0.25 -0.04 1.49 1.24 1i3mB1 ILE 292 HG13 -0.09 0.05 -0.59 -0.04 1.21 0.54 1i3mB1 ILE 292 HG23 0.03 -0.02 -0.07 -0.04 0.93 0.84 1i3mB1 ILE 292 HD13 -0.09 -0.00 -0.20 -0.04 0.88 0.55 1i3mB1 PRO 293 HA -0.01 0.00 0.41 -0.51 4.44 4.34 1i3mB1 PRO 293 HB2 0.00 0.01 -0.04 -0.04 2.28 2.20 1i3mB1 PRO 293 HB3 -0.04 -0.02 0.08 -0.04 2.02 2.00 1i3mB1 PRO 293 HG2 0.01 0.31 0.14 -0.04 2.03 2.44 1i3mB1 PRO 293 HG3 -0.01 -0.02 0.02 -0.04 2.03 1.98 1i3mB1 PRO 293 HD2 0.01 0.25 0.13 -0.04 3.68 4.04 1i3mB1 PRO 293 HD3 -0.00 0.08 -0.47 -0.04 3.65 3.22 1i3mB1 TYR 294 H -0.21 0.23 0.24 -0.55 8.29 8.00 1i3mB1 TYR 294 HA -0.02 0.19 0.76 -0.75 4.56 4.73 1i3mB1 TYR 294 HB2 -0.05 -0.01 -0.00 -0.04 3.06 2.95 1i3mB1 TYR 294 HB3 -0.03 0.08 -0.19 -0.04 2.98 2.79 1i3mB1 TYR 294 HD2 -0.03 0.09 -0.20 -0.04 7.15 6.98 1i3mB1 TYR 294 HE2 -0.02 0.00 -0.05 -0.04 6.85 6.75 1i3mB1 LYS 295 H 0.10 0.78 0.33 -0.55 8.42 9.08 1i3mB1 LYS 295 HA -0.02 0.16 0.89 -0.75 4.32 4.60 1i3mB1 LYS 295 HB2 0.03 -0.04 -0.04 -0.04 1.87 1.77 1i3mB1 LYS 295 HB3 0.01 0.04 0.00 -0.04 1.79 1.80 1i3mB1 LYS 295 HG2 -0.04 0.10 -0.17 -0.04 1.46 1.31 1i3mB1 LYS 295 HG3 0.00 -0.06 -0.45 -0.04 1.46 0.91 1i3mB1 LYS 295 HD2 0.02 -0.02 -0.14 -0.04 1.69 1.51 1i3mB1 LYS 295 HD3 0.00 0.00 -0.08 -0.04 1.68 1.57 1i3mB1 LYS 295 HE2 -0.02 0.02 -0.11 -0.04 2.99 2.84 1i3mB1 LYS 295 HE3 0.00 -0.00 -0.20 -0.04 2.99 2.75 1i3mB1 VAL 296 H 0.06 0.19 0.14 -0.55 8.24 8.08 1i3mB1 VAL 296 HA 0.08 0.08 0.84 -0.75 4.13 4.38 1i3mB1 VAL 296 HB 0.06 0.01 0.15 -0.04 2.12 2.30 1i3mB1 VAL 296 HG13 0.06 0.02 -0.13 -0.04 0.97 0.88 1i3mB1 VAL 296 HG23 0.15 0.00 -0.05 -0.04 0.95 1.02 1i3mB1 VAL 297 H 0.09 0.78 0.38 -0.55 8.24 8.94 1i3mB1 VAL 297 HA 0.06 0.20 0.90 -0.75 4.13 4.53 1i3mB1 VAL 297 HB 0.09 -0.15 0.18 -0.04 2.12 2.20 1i3mB1 VAL 297 HG13 0.07 0.02 -0.21 -0.04 0.97 0.80 1i3mB1 VAL 297 HG23 0.27 0.07 -0.18 -0.04 0.95 1.06 1i3mB1 ALA 298 H 0.06 0.11 0.13 -0.55 8.40 8.16 1i3mB1 ALA 298 HA 0.03 0.03 0.47 -0.75 4.34 4.12 1i3mB1 ALA 298 HB3 0.01 0.02 0.10 -0.04 1.41 1.49 1i3mB1 ARG 299 H 0.00 0.08 0.12 -0.55 8.46 8.10 1i3mB1 ARG 299 HA 0.16 0.14 0.09 -0.75 4.34 3.97 1i3mB1 ARG 299 HB2 -0.00 -0.03 0.00 -0.04 1.90 1.83 1i3mB1 ARG 299 HB3 0.11 0.09 -0.07 -0.04 1.80 1.90 1i3mB1 ARG 299 HG2 -0.24 0.04 0.00 -0.04 1.67 1.43 1i3mB1 ARG 299 HG3 -0.12 -0.07 0.06 -0.04 1.67 1.50 1i3mB1 ARG 299 HD2 -0.14 0.00 -0.02 -0.04 3.22 3.03 1i3mB1 ARG 299 HD3 -0.17 0.05 -0.05 -0.04 3.22 3.01 1i3mB1 ARG 300 H 0.11 0.17 0.13 -0.55 8.46 8.32 1i3mB1 ARG 300 HA -0.22 0.09 0.60 -0.75 4.34 4.06 1i3mB1 ARG 300 HB2 -0.65 0.02 0.11 -0.04 1.90 1.34 1i3mB1 ARG 300 HB3 -0.05 -0.05 0.15 -0.04 1.80 1.80 1i3mB1 ARG 300 HG2 -0.14 0.17 -0.12 -0.04 1.67 1.53 1i3mB1 ARG 300 HG3 -0.37 -0.01 0.06 -0.04 1.67 1.31 1i3mB1 ARG 300 HD2 -0.15 -0.02 0.01 -0.04 3.22 3.01 1i3mB1 ARG 300 HD3 -0.52 0.03 0.03 -0.04 3.22 2.72 1i3mB1 GLU 301 H -0.09 0.14 0.14 -0.55 8.60 8.24 1i3mB1 GLU 301 HA -0.01 0.02 0.34 -0.75 4.29 3.89 1i3mB1 GLU 301 HB2 -0.04 0.04 0.14 -0.04 2.09 2.20 1i3mB1 GLU 301 HB3 -0.04 -0.01 0.10 -0.04 1.99 2.00 1i3mB1 GLU 301 HG2 -0.01 0.01 -0.05 -0.04 2.34 2.24 1i3mB1 GLU 301 HG3 -0.01 0.01 0.06 -0.04 2.34 2.36 1i3mB1 GLY 302 H 0.01 0.14 0.17 -0.55 8.43 8.21 1i3mB1 GLY 302 HA2 0.01 0.03 0.34 -0.51 4.01 3.87 1i3mB1 GLY 302 HA3 -0.01 0.03 0.34 -0.51 4.01 3.86 1i3mB1 ASP 303 H 0.04 0.49 -0.24 -0.55 8.40 8.15 1i3mB1 ASP 303 HA 0.00 0.00 0.57 -0.75 4.63 4.46 1i3mB1 ASP 303 HB2 0.12 0.23 0.15 -0.04 2.71 3.17 1i3mB1 ASP 303 HB3 0.03 0.03 -0.13 -0.04 2.70 2.59 1i3mB1 VAL 304 H -0.05 0.09 0.17 -0.55 8.24 7.90 1i3mB1 VAL 304 HA -0.03 0.12 0.67 -0.75 4.13 4.13 1i3mB1 VAL 304 HB -0.05 -0.05 0.10 -0.04 2.12 2.08 1i3mB1 VAL 304 HG13 -0.07 -0.03 -0.21 -0.04 0.97 0.63 1i3mB1 VAL 304 HG23 -0.03 0.05 -0.01 -0.04 0.95 0.92 1i3mB1 ALA 305 H -0.08 0.19 0.14 -0.55 8.40 8.10 1i3mB1 ALA 305 HA -0.88 0.07 0.42 -0.75 4.34 3.20 1i3mB1 ALA 305 HB3 0.06 0.01 0.03 -0.04 1.41 1.47 1i3mB1 ALA 306 H -0.06 0.23 0.02 -0.55 8.40 8.05 1i3mB1 ALA 306 HA 0.00 0.29 0.86 -0.75 4.34 4.74 1i3mB1 ALA 306 HB3 0.09 0.00 -0.11 -0.04 1.41 1.35 1i3mB1 CYS 307 H 0.09 0.51 0.15 -0.55 8.50 8.71 1i3mB1 CYS 307 HA -0.09 0.16 0.78 -0.75 4.58 4.68 1i3mB1 CYS 307 HB2 -0.03 0.11 -0.18 -0.04 2.97 2.83 1i3mB1 CYS 307 HB3 0.02 -0.04 0.09 -0.04 2.97 2.99 1i3mB1 TYR 308 H -0.22 0.38 0.21 -0.55 8.29 8.11 1i3mB1 TYR 308 HA -0.00 0.00 0.57 -0.75 4.56 4.38 1i3mB1 TYR 308 HB2 -0.14 -0.05 -0.13 -0.04 3.06 2.71 1i3mB1 TYR 308 HB3 -0.07 0.04 -0.18 -0.04 2.98 2.74 1i3mB1 TYR 308 HD2 -0.07 0.05 -0.37 -0.04 7.15 6.72 1i3mB1 TYR 308 HE2 -0.03 0.07 -0.15 -0.04 6.85 6.70 1i3mB1 ALA 309 H -0.38 -0.03 0.11 -0.55 8.40 7.55 1i3mB1 ALA 309 HA -0.36 0.27 0.81 -0.75 4.34 4.31 1i3mB1 ALA 309 HB3 -1.16 -0.01 -0.14 -0.04 1.41 0.06 1i3mB1 ASN 310 H -0.08 0.73 0.19 -0.55 8.53 8.82 1i3mB1 ASN 310 HA 0.01 0.22 0.74 -0.75 4.76 4.97 1i3mB1 ASN 310 HB2 0.02 0.08 -0.29 -0.04 2.88 2.65 1i3mB1 ASN 310 HB3 0.04 -0.06 0.09 -0.04 2.79 2.82 1i3mB1 ASN 310 HD21 0.04 0.05 -0.00 -0.04 7.03 7.08 1i3mB1 ASN 310 HD22 0.06 0.07 -0.05 -0.04 7.74 7.78 1i3mB1 PRO 311 HA 0.11 0.10 0.54 -0.51 4.44 4.68 1i3mB1 PRO 311 HB2 0.04 0.07 0.07 -0.04 2.28 2.42 1i3mB1 PRO 311 HB3 0.04 0.01 -0.18 -0.04 2.02 1.85 1i3mB1 PRO 311 HG2 0.00 0.07 -0.11 -0.04 2.03 1.95 1i3mB1 PRO 311 HG3 -0.02 0.19 -0.13 -0.04 2.03 2.03 1i3mB1 PRO 311 HD2 0.01 0.11 0.15 -0.04 3.68 3.92 1i3mB1 PRO 311 HD3 -0.01 0.32 0.07 -0.04 3.65 3.99 1i3mB1 SER 312 H 0.06 0.09 -0.37 -0.55 8.46 7.69 1i3mB1 SER 312 HA 0.05 0.16 0.37 -0.75 4.49 4.31 1i3mB1 SER 312 HB2 0.06 -0.03 0.01 -0.04 3.95 3.96 1i3mB1 SER 312 HB3 0.05 0.08 -0.01 -0.04 3.93 4.01 1i3mB1 LEU 313 H 0.12 0.09 -0.05 -0.55 8.37 7.99 1i3mB1 LEU 313 HA 0.13 0.14 0.52 -0.75 4.35 4.39 1i3mB1 LEU 313 HB2 0.14 -0.01 0.16 -0.04 1.64 1.89 1i3mB1 LEU 313 HB3 0.23 -0.07 0.18 -0.04 1.64 1.94 1i3mB1 LEU 313 HG 0.45 0.01 -0.10 -0.04 1.64 1.96 1i3mB1 LEU 313 HD13 0.15 0.02 0.07 -0.04 0.93 1.13 1i3mB1 LEU 313 HD23 0.09 0.02 0.10 -0.04 0.89 1.05 1i3mB1 ALA 314 H 0.21 0.06 -0.16 -0.55 8.40 7.96 1i3mB1 ALA 314 HA -0.11 -0.00 0.38 -0.75 4.34 3.85 1i3mB1 ALA 314 HB3 0.29 0.03 0.08 -0.04 1.41 1.78 1i3mB1 GLN 315 H 0.12 0.32 -0.19 -0.55 8.47 8.18 1i3mB1 GLN 315 HA 0.07 0.10 0.42 -0.75 4.36 4.20 1i3mB1 GLN 315 HB2 0.01 -0.01 0.09 -0.04 2.15 2.20 1i3mB1 GLN 315 HB3 0.04 0.04 0.16 -0.04 2.02 2.21 1i3mB1 GLN 315 HG2 0.01 0.04 -0.29 -0.04 2.40 2.12 1i3mB1 GLN 315 HG3 -0.02 -0.02 -0.14 -0.04 2.39 2.17 1i3mB1 GLN 315 HE21 -0.03 -0.03 -0.06 -0.04 6.97 6.81 1i3mB1 GLN 315 HE22 -0.03 0.03 -0.09 -0.04 7.69 7.56 1i3mB1 GLU 316 H 0.06 0.48 -0.05 -0.55 8.60 8.55 1i3mB1 GLU 316 HA 0.04 0.06 0.45 -0.75 4.29 4.07 1i3mB1 GLU 316 HB2 0.05 -0.04 0.11 -0.04 2.09 2.17 1i3mB1 GLU 316 HB3 0.08 -0.03 0.21 -0.04 1.99 2.21 1i3mB1 GLU 316 HG2 0.06 -0.06 -0.03 -0.04 2.34 2.26 1i3mB1 GLU 316 HG3 0.05 0.08 -0.27 -0.04 2.34 2.16 1i3mB1 GLU 317 H 0.06 0.64 0.09 -0.55 8.60 8.84 1i3mB1 GLU 317 HA 0.05 0.17 0.70 -0.75 4.29 4.46 1i3mB1 GLU 317 HB2 0.23 0.01 0.09 -0.04 2.09 2.38 1i3mB1 GLU 317 HB3 0.19 0.02 -0.10 -0.04 1.99 2.05 1i3mB1 GLU 317 HG2 0.12 0.07 -0.00 -0.04 2.34 2.49 1i3mB1 GLU 317 HG3 0.14 -0.08 -0.01 -0.04 2.34 2.35 1i3mB1 LEU 318 H -0.22 0.16 0.11 -0.55 8.37 7.88 1i3mB1 LEU 318 HA -0.17 0.14 0.57 -0.75 4.35 4.14 1i3mB1 LEU 318 HB2 -0.20 0.07 0.14 -0.04 1.64 1.61 1i3mB1 LEU 318 HB3 -0.04 -0.05 -0.17 -0.04 1.64 1.34 1i3mB1 LEU 318 HG -1.22 -0.07 -0.08 -0.04 1.64 0.22 1i3mB1 LEU 318 HD13 -0.32 -0.03 -0.11 -0.04 0.93 0.43 1i3mB1 LEU 318 HD23 -0.18 0.02 -0.20 -0.04 0.89 0.48 1i3mB1 GLY 319 H 0.02 0.17 -0.45 -0.55 8.43 7.62 1i3mB1 GLY 319 HA2 0.04 0.22 0.30 -0.51 4.01 4.06 1i3mB1 GLY 319 HA3 0.05 0.04 0.32 -0.51 4.01 3.91 1i3mB1 TRP 320 H 0.21 0.36 -0.17 -0.55 7.97 7.82 1i3mB1 TRP 320 HA -0.02 0.19 0.92 -0.75 4.62 4.96 1i3mB1 TRP 320 HB2 -0.03 0.12 -0.22 -0.04 3.23 3.06 1i3mB1 TRP 320 HB3 -0.07 -0.05 -0.15 -0.04 3.23 2.92 1i3mB1 TRP 320 HD1 0.01 0.09 -0.21 -0.04 7.22 7.07 1i3mB1 TRP 320 HE1 0.03 0.13 -0.13 -0.04 10.20 10.19 1i3mB1 TRP 320 HE3 -0.01 0.02 -0.30 -0.04 7.59 7.26 1i3mB1 TRP 320 HZ2 0.04 -0.15 -0.47 -0.04 7.44 6.82 1i3mB1 TRP 320 HZ3 0.03 -0.03 -0.00 -0.04 7.13 7.09 1i3mB1 TRP 320 HH2 0.05 -0.13 -0.24 -0.04 7.19 6.84 1i3mB1 THR 321 H -0.79 0.32 0.12 -0.55 8.28 7.38 1i3mB1 THR 321 HA -0.89 0.11 0.66 -0.75 4.39 3.51 1i3mB1 THR 321 HB -0.32 -0.01 0.06 -0.04 4.32 4.01 1i3mB1 THR 321 HG23 -0.13 0.02 -0.26 -0.04 1.22 0.80 1i3mB1 ALA 322 H -0.78 0.19 0.11 -0.55 8.40 7.37 1i3mB1 ALA 322 HA -0.45 0.03 0.60 -0.75 4.34 3.77 1i3mB1 ALA 322 HB3 -0.10 -0.01 0.03 -0.04 1.41 1.29 1i3mB1 ALA 323 H -0.16 0.07 0.19 -0.55 8.40 7.95 1i3mB1 ALA 323 HA -0.13 0.28 0.85 -0.75 4.34 4.59 1i3mB1 ALA 323 HB3 -0.10 0.02 0.04 -0.04 1.41 1.32 1i3mB1 LEU 324 H -0.06 -0.03 0.04 -0.55 8.37 7.77 1i3mB1 LEU 324 HA -0.04 0.22 0.98 -0.75 4.35 4.76 1i3mB1 LEU 324 HB2 -0.06 -0.13 0.12 -0.04 1.64 1.53 1i3mB1 LEU 324 HB3 -0.08 0.04 0.02 -0.04 1.64 1.58 1i3mB1 LEU 324 HG -0.15 -0.11 0.01 -0.04 1.64 1.35 1i3mB1 LEU 324 HD13 -0.65 -0.01 -0.02 -0.04 0.93 0.21 1i3mB1 LEU 324 HD23 -0.11 0.08 -0.16 -0.04 0.89 0.66 1i3mB1 GLY 325 H 0.01 0.16 0.17 -0.55 8.43 8.23 1i3mB1 GLY 325 HA2 0.07 0.22 0.57 -0.51 4.01 4.36 1i3mB1 GLY 325 HA3 0.04 0.07 0.37 -0.51 4.01 3.98 1i3mB1 LEU 326 H 0.05 0.23 0.14 -0.55 8.37 8.24 1i3mB1 LEU 326 HA -0.06 0.06 0.37 -0.75 4.35 3.96 1i3mB1 LEU 326 HB2 -0.47 0.05 0.11 -0.04 1.64 1.29 1i3mB1 LEU 326 HB3 -0.19 0.02 0.14 -0.04 1.64 1.57 1i3mB1 LEU 326 HG -0.23 0.05 -0.30 -0.04 1.64 1.11 1i3mB1 LEU 326 HD13 -0.36 -0.01 -0.01 -0.04 0.93 0.51 1i3mB1 LEU 326 HD23 -0.80 0.03 -0.03 -0.04 0.89 0.04 1i3mB1 ASP 327 H -0.03 0.13 -0.06 -0.55 8.40 7.89 1i3mB1 ASP 327 HA -0.04 0.14 0.42 -0.75 4.63 4.39 1i3mB1 ASP 327 HB2 -0.01 -0.05 0.08 -0.04 2.71 2.69 1i3mB1 ASP 327 HB3 -0.01 0.12 0.02 -0.04 2.70 2.79 1i3mB1 ARG 328 H 0.02 0.05 -0.29 -0.55 8.46 7.69 1i3mB1 ARG 328 HA 0.06 0.14 0.44 -0.75 4.34 4.21 1i3mB1 ARG 328 HB2 0.02 0.04 0.09 -0.04 1.90 2.01 1i3mB1 ARG 328 HB3 0.05 0.02 0.09 -0.04 1.80 1.92 1i3mB1 ARG 328 HG2 -0.05 -0.01 0.01 -0.04 1.67 1.58 1i3mB1 ARG 328 HG3 0.09 -0.04 -0.18 -0.04 1.67 1.49 1i3mB1 ARG 328 HD2 0.05 -0.01 0.10 -0.04 3.22 3.32 1i3mB1 ARG 328 HD3 0.00 0.07 0.03 -0.04 3.22 3.27 1i3mB1 MET 329 H 0.10 0.55 -0.11 -0.55 8.47 8.46 1i3mB1 MET 329 HA 0.09 -0.06 0.36 -0.75 4.52 4.16 1i3mB1 MET 329 HB2 0.02 0.15 0.05 -0.04 2.15 2.33 1i3mB1 MET 329 HB3 -0.01 -0.07 -0.18 -0.04 2.03 1.72 1i3mB1 MET 329 HG2 0.07 -0.13 -0.15 -0.04 2.63 2.38 1i3mB1 MET 329 HG3 0.19 0.17 -0.18 -0.04 2.56 2.71 1i3mB1 MET 329 HE3 0.15 0.06 -0.18 -0.04 2.10 2.09 1i3mB1 CYS 330 H 0.01 0.58 -0.19 -0.55 8.50 8.34 1i3mB1 CYS 330 HA 0.02 -0.03 0.50 -0.75 4.58 4.32 1i3mB1 CYS 330 HB2 -0.03 0.09 0.13 -0.04 2.97 3.11 1i3mB1 CYS 330 HB3 -0.02 0.07 -0.05 -0.04 2.97 2.92 1i3mB1 GLU 331 H 0.06 0.69 -0.02 -0.55 8.60 8.78 1i3mB1 GLU 331 HA 0.14 0.12 0.42 -0.75 4.29 4.22 1i3mB1 GLU 331 HB2 0.06 0.03 0.12 -0.04 2.09 2.25 1i3mB1 GLU 331 HB3 0.08 -0.03 0.21 -0.04 1.99 2.21 1i3mB1 GLU 331 HG2 0.10 -0.00 -0.23 -0.04 2.34 2.17 1i3mB1 GLU 331 HG3 0.10 0.07 0.04 -0.04 2.34 2.51 1i3mB1 ASP 332 H 0.12 0.63 -0.08 -0.55 8.40 8.51 1i3mB1 ASP 332 HA 0.12 0.12 0.43 -0.75 4.63 4.55 1i3mB1 ASP 332 HB2 0.17 -0.11 0.18 -0.04 2.71 2.91 1i3mB1 ASP 332 HB3 0.15 0.10 0.01 -0.04 2.70 2.92 1i3mB1 LEU 333 H 0.09 0.49 -0.20 -0.55 8.37 8.20 1i3mB1 LEU 333 HA 0.15 -0.01 0.40 -0.75 4.35 4.14 1i3mB1 LEU 333 HB2 0.04 -0.22 0.16 -0.04 1.64 1.57 1i3mB1 LEU 333 HB3 0.09 0.12 0.19 -0.04 1.64 1.99 1i3mB1 LEU 333 HG 0.14 0.12 -0.26 -0.04 1.64 1.60 1i3mB1 LEU 333 HD13 0.14 -0.02 0.01 -0.04 0.93 1.01 1i3mB1 LEU 333 HD23 0.03 -0.02 -0.05 -0.04 0.89 0.80 1i3mB1 TRP 334 H 0.27 0.66 -0.12 -0.55 7.97 8.23 1i3mB1 TRP 334 HA -0.02 -0.01 0.38 -0.75 4.62 4.22 1i3mB1 TRP 334 HB2 -0.02 -0.07 0.03 -0.04 3.23 3.13 1i3mB1 TRP 334 HB3 -0.00 0.10 0.08 -0.04 3.23 3.37 1i3mB1 TRP 334 HD1 -0.01 0.02 -0.10 -0.04 7.22 7.09 1i3mB1 TRP 334 HE1 -0.03 0.03 -0.00 -0.04 10.20 10.16 1i3mB1 TRP 334 HE3 -0.05 -0.10 0.00 -0.04 7.59 7.40 1i3mB1 TRP 334 HZ2 -0.05 0.05 -0.01 -0.04 7.44 7.39 1i3mB1 TRP 334 HZ3 -0.07 0.01 -0.13 -0.04 7.13 6.91 1i3mB1 TRP 334 HH2 -0.06 0.10 -0.17 -0.04 7.19 7.02 1i3mB1 ARG 335 H 0.10 0.48 -0.20 -0.55 8.46 8.29 1i3mB1 ARG 335 HA -0.26 0.04 0.34 -0.75 4.34 3.71 1i3mB1 ARG 335 HB2 0.06 0.06 0.10 -0.04 1.90 2.07 1i3mB1 ARG 335 HB3 0.07 0.00 0.09 -0.04 1.80 1.93 1i3mB1 ARG 335 HG2 -0.00 0.01 -0.17 -0.04 1.67 1.47 1i3mB1 ARG 335 HG3 -0.02 -0.02 0.01 -0.04 1.67 1.61 1i3mB1 ARG 335 HD2 0.07 -0.06 -0.32 -0.04 3.22 2.88 1i3mB1 ARG 335 HD3 0.04 0.07 -0.16 -0.04 3.22 3.13 1i3mB1 TRP 336 H 0.16 0.39 -0.23 -0.55 7.97 7.74 1i3mB1 TRP 336 HA -0.13 0.22 0.36 -0.75 4.62 4.31 1i3mB1 TRP 336 HB2 -0.03 -0.05 -0.00 -0.04 3.23 3.10 1i3mB1 TRP 336 HB3 -0.08 0.06 0.13 -0.04 3.23 3.31 1i3mB1 TRP 336 HD1 -0.13 -0.05 -0.05 -0.04 7.22 6.95 1i3mB1 TRP 336 HE1 -0.23 0.37 -0.09 -0.04 10.20 10.21 1i3mB1 TRP 336 HE3 -0.13 0.29 -0.48 -0.04 7.59 7.23 1i3mB1 TRP 336 HZ2 -0.55 -0.03 -0.31 -0.04 7.44 6.50 1i3mB1 TRP 336 HZ3 -0.33 0.26 -0.34 -0.04 7.13 6.68 1i3mB1 TRP 336 HH2 -1.77 -0.09 -0.26 -0.04 7.19 5.03 1i3mB1 GLN 337 H -0.25 0.47 -0.17 -0.55 8.47 7.98 1i3mB1 GLN 337 HA -0.84 0.07 0.30 -0.75 4.36 3.15 1i3mB1 GLN 337 HB2 -0.20 -0.13 0.04 -0.04 2.15 1.82 1i3mB1 GLN 337 HB3 -0.41 0.08 0.11 -0.04 2.02 1.75 1i3mB1 GLN 337 HG2 -0.04 0.00 -0.10 -0.04 2.40 2.22 1i3mB1 GLN 337 HG3 -0.40 0.07 -0.32 -0.04 2.39 1.70 1i3mB1 GLN 337 HE21 -0.27 0.00 -0.00 -0.04 6.97 6.65 1i3mB1 GLN 337 HE22 -0.36 0.04 0.03 -0.04 7.69 7.36 1i3mB1 LYS 338 H -0.98 0.73 -0.10 -0.55 8.42 7.52 1i3mB1 LYS 338 HA -0.71 0.04 0.45 -0.75 4.32 3.34 1i3mB1 LYS 338 HB2 -1.70 -0.04 0.06 -0.04 1.87 0.15 1i3mB1 LYS 338 HB3 -0.98 0.05 0.10 -0.04 1.79 0.92 1i3mB1 LYS 338 HG2 -0.29 0.03 -0.51 -0.04 1.46 0.66 1i3mB1 LYS 338 HG3 -0.25 -0.03 -0.02 -0.04 1.46 1.13 1i3mB1 LYS 338 HD2 0.13 0.02 -0.03 -0.04 1.69 1.77 1i3mB1 LYS 338 HD3 -0.12 -0.03 -0.05 -0.04 1.68 1.44 1i3mB1 LYS 338 HE2 -0.02 -0.00 -0.04 -0.04 2.99 2.88 1i3mB1 LYS 338 HE3 0.08 -0.02 -0.02 -0.04 2.99 2.99 1i3mB1 GLN 339 H -0.42 0.63 -0.09 -0.55 8.47 8.04 1i3mB1 GLN 339 HA -0.21 0.01 0.52 -0.75 4.36 3.92 1i3mB1 GLN 339 HB2 -0.13 0.17 0.08 -0.04 2.15 2.22 1i3mB1 GLN 339 HB3 -0.10 -0.10 0.08 -0.04 2.02 1.86 1i3mB1 GLN 339 HG2 -0.12 -0.06 -0.01 -0.04 2.40 2.17 1i3mB1 GLN 339 HG3 -0.19 0.05 0.08 -0.04 2.39 2.29 1i3mB1 GLN 339 HE21 -0.00 -0.03 -0.01 -0.04 6.97 6.89 1i3mB1 GLN 339 HE22 -0.04 -0.03 -0.01 -0.04 7.69 7.58 1i3mB1 ASN 340 H -0.58 0.34 -0.61 -0.55 8.53 7.14 1i3mB1 ASN 340 HA -0.37 0.09 0.79 -0.75 4.76 4.52 1i3mB1 ASN 340 HB2 -1.65 0.01 0.10 -0.04 2.88 1.30 1i3mB1 ASN 340 HB3 -0.76 0.10 0.04 -0.04 2.79 2.13 1i3mB1 ASN 340 HD21 0.07 0.09 -0.06 -0.04 7.03 7.08 1i3mB1 ASN 340 HD22 -0.39 0.22 0.00 -0.04 7.74 7.54 1i3mB1 PRO 341 HA -0.35 0.24 0.47 -0.51 4.44 4.30 1i3mB1 PRO 341 HB2 -0.17 -0.07 -0.08 -0.04 2.28 1.92 1i3mB1 PRO 341 HB3 -0.19 0.04 0.11 -0.04 2.02 1.95 1i3mB1 PRO 341 HG2 -0.16 -0.07 0.02 -0.04 2.03 1.78 1i3mB1 PRO 341 HG3 -0.19 0.13 0.05 -0.04 2.03 1.98 1i3mB1 PRO 341 HD2 -0.23 0.05 0.01 -0.04 3.68 3.46 1i3mB1 PRO 341 HD3 -0.29 0.30 -0.47 -0.04 3.65 3.15 1i3mB1 SER 342 H -0.29 0.14 -0.44 -0.55 8.46 7.32 1i3mB1 SER 342 HA -0.20 0.24 0.94 -0.75 4.49 4.71 1i3mB1 SER 342 HB2 -0.16 -0.03 -0.07 -0.04 3.95 3.64 1i3mB1 SER 342 HB3 -0.13 -0.02 0.02 -0.04 3.93 3.76 1i3mB1 GLY 343 H -0.52 0.56 -0.28 -0.55 8.43 7.64 1i3mB1 GLY 343 HA2 -0.63 0.08 0.24 -0.51 4.01 3.20 1i3mB1 GLY 343 HA3 -0.22 -0.02 0.45 -0.51 4.01 3.70 1i3mB1 PHE 344 H -0.09 0.04 0.15 -0.55 8.34 7.89 1i3mB1 PHE 344 HA 0.02 0.17 0.44 -0.75 4.62 4.50 1i3mB1 PHE 344 HB2 -0.19 -0.04 0.10 -0.04 3.15 2.98 1i3mB1 PHE 344 HB3 0.04 -0.04 -0.02 -0.04 3.06 3.00 1i3mB1 PHE 344 HD2 0.15 0.05 0.04 -0.04 7.28 7.48 1i3mB1 PHE 344 HE2 0.01 0.13 0.08 -0.04 7.38 7.56 1i3mB1 PHE 344 HZ -0.27 -0.14 0.11 -0.04 7.32 6.99 1i3mB1 GLY 345 H -0.54 0.33 -0.04 -0.55 8.43 7.63 1i3mB1 GLY 345 HA2 -0.17 0.09 0.22 -0.51 4.01 3.63 1i3mB1 GLY 345 HA3 -0.55 0.02 0.38 -0.51 4.01 3.36 1i3mB1 THR 346 H 0.04 0.10 0.03 -0.55 8.28 7.90 1i3mB1 THR 346 HA -0.00 0.21 0.59 -0.75 4.39 4.43