============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. HIS 5 0.900 0.387 -21.215 7.813 -99.200 -91.000 PHE 37 1.000 -35.556 -17.719 1.664 -99.200 -91.000 PHE 52 1.000 -32.062 -22.519 0.843 -99.200 -91.000 PHE 57 1.000 -25.307 -25.592 5.851 -99.200 -91.000 TYR 65 0.840 -23.184 -37.905 -4.348 -99.200 -91.000 PHE 76 1.000 -18.990 -19.803 9.739 -99.200 -91.000 TYR 108 0.840 -12.058 0.844 -10.632 -99.200 -91.000 PHE 130 1.000 -16.333 -15.579 10.306 -99.200 -91.000 PHE 135 1.000 -14.217 -23.935 1.862 -99.200 -91.000 TRP 138 1.040 -12.806 -10.325 -2.094 -99.200 -91.000 TRP6 138 1.020 -12.450 -9.247 -0.011 -99.200 -91.000 PHE 142 1.000 -13.223 -8.670 -13.374 -99.200 -91.000 TYR 143 0.840 -22.243 -5.276 -13.537 -99.200 -91.000 PHE 144 1.000 -17.185 -9.385 -20.335 -99.200 -91.000 TYR 145 0.840 -22.351 -2.356 -19.098 -99.200 -91.000 TYR 164 0.840 -10.059 -13.897 -0.329 -99.200 -91.000 PHE 182 1.000 -24.196 -9.831 -13.794 -99.200 -91.000 TYR 187 0.840 -20.598 -11.337 -22.224 -99.200 -91.000 TYR 193 0.840 -10.385 -18.116 -26.172 -99.200 -91.000 TYR 206 0.840 -2.317 -6.983 -9.974 -99.200 -91.000 TYR 209 0.840 4.179 -8.328 -10.035 -99.200 -91.000 TYR 213 0.840 1.978 -23.593 -0.896 -99.200 -91.000 TYR 223 0.840 -19.359 -23.872 -16.496 -99.200 -91.000 TYR 234 0.840 -23.819 -20.569 -24.727 -99.200 -91.000 PHE 242 1.000 -14.685 -20.919 -28.355 -99.200 -91.000 PHE 260 1.000 -15.229 -24.597 -14.773 -99.200 -91.000 HIS 265 0.900 -24.042 -19.980 -17.978 -99.200 -91.000 PHE 273 1.000 -22.856 -24.856 -20.376 -99.200 -91.000 TRP 286 1.040 -4.818 -26.393 -13.605 -99.200 -91.000 TRP6 286 1.020 -6.029 -26.492 -15.624 -99.200 -91.000 PHE 290 1.000 -19.878 -29.984 -7.520 -99.200 -91.000 PHE 292 1.000 -22.111 -26.134 -10.491 -99.200 -91.000 TRP 304 1.040 -38.708 -25.264 2.532 -99.200 -91.000 TRP6 304 1.020 -37.468 -23.296 2.895 -99.200 -91.000 PHE 323 1.000 -25.162 -40.071 -9.203 -99.200 -91.000 TRP 334 1.040 -23.203 -38.020 -21.887 -99.200 -91.000 TRP6 334 1.020 -25.473 -37.680 -22.444 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mbdA1 MET 2 HA -0.24 -0.00 0.11 -0.75 4.52 3.63 3mbdA1 MET 2 HB2 -0.10 -0.03 0.07 -0.04 2.15 2.04 3mbdA1 MET 2 HB3 -0.07 -0.02 0.11 -0.04 2.03 2.01 3mbdA1 MET 2 HG2 -0.19 0.02 0.04 -0.04 2.63 2.46 3mbdA1 MET 2 HG3 -0.06 0.01 0.02 -0.04 2.56 2.48 3mbdA1 MET 2 HE3 0.04 -0.01 0.02 -0.04 2.10 2.11 3mbdA1 ASP 3 H -0.11 0.12 0.10 -0.55 8.40 7.97 3mbdA1 ASP 3 HA -0.05 0.22 0.75 -0.75 4.63 4.80 3mbdA1 ASP 3 HB2 -0.03 -0.10 0.19 -0.04 2.71 2.73 3mbdA1 ASP 3 HB3 -0.04 0.13 0.11 -0.04 2.70 2.85 3mbdA1 CYS 4 H -0.03 0.16 0.15 -0.55 8.50 8.24 3mbdA1 CYS 4 HA -0.06 0.00 0.28 -0.75 4.58 4.04 3mbdA1 CYS 4 HB2 -0.02 0.00 0.16 -0.04 2.97 3.07 3mbdA1 CYS 4 HB3 -0.02 0.00 0.15 -0.04 2.97 3.06 3mbdA1 ASP 5 H -0.01 0.11 -0.12 -0.55 8.40 7.84 3mbdA1 ASP 5 HA -0.02 0.09 0.32 -0.75 4.63 4.27 3mbdA1 ASP 5 HB2 0.01 -0.03 0.07 -0.04 2.71 2.72 3mbdA1 ASP 5 HB3 -0.00 0.10 -0.02 -0.04 2.70 2.74 3mbdA1 HIS 6 H 0.08 0.03 -0.25 -0.55 8.41 7.72 3mbdA1 HIS 6 HA -0.05 0.08 0.41 -0.75 4.63 4.32 3mbdA1 HIS 6 HB2 -0.05 -0.07 0.11 -0.04 3.26 3.22 3mbdA1 HIS 6 HB3 -0.08 0.09 0.12 -0.04 3.20 3.29 3mbdA1 HIS 6 HD2 -0.10 -0.06 -0.21 -0.04 6.97 6.55 3mbdA1 HIS 6 HE1 -0.02 0.06 -0.06 -0.04 7.75 7.68 3mbdA1 LEU 7 H -0.06 0.42 -0.22 -0.55 8.37 7.96 3mbdA1 LEU 7 HA -0.32 0.09 0.42 -0.75 4.35 3.78 3mbdA1 LEU 7 HB2 -0.37 0.03 0.09 -0.04 1.64 1.35 3mbdA1 LEU 7 HB3 -1.46 -0.04 -0.01 -0.04 1.64 0.09 3mbdA1 LEU 7 HG -0.14 0.14 -0.20 -0.04 1.64 1.39 3mbdA1 LEU 7 HD13 -0.22 -0.02 -0.10 -0.04 0.93 0.55 3mbdA1 LEU 7 HD23 -0.23 0.01 -0.04 -0.04 0.89 0.59 3mbdA1 LEU 8 H -0.11 0.49 -0.06 -0.55 8.37 8.15 3mbdA1 LEU 8 HA 0.02 0.00 0.36 -0.75 4.35 3.98 3mbdA1 LEU 8 HB2 -0.03 0.09 0.15 -0.04 1.64 1.80 3mbdA1 LEU 8 HB3 -0.00 -0.03 0.04 -0.04 1.64 1.61 3mbdA1 LEU 8 HG -0.03 0.13 0.06 -0.04 1.64 1.76 3mbdA1 LEU 8 HD13 -0.00 -0.03 -0.04 -0.04 0.93 0.82 3mbdA1 LEU 8 HD23 0.05 -0.01 -0.01 -0.04 0.89 0.88 3mbdA1 ARG 9 H -0.08 0.48 -0.25 -0.55 8.46 8.05 3mbdA1 ARG 9 HA -0.03 -0.04 0.41 -0.75 4.34 3.92 3mbdA1 ARG 9 HB2 -0.15 0.19 0.17 -0.04 1.90 2.06 3mbdA1 ARG 9 HB3 -0.08 0.03 0.01 -0.04 1.80 1.71 3mbdA1 ARG 9 HG2 -0.04 -0.06 0.04 -0.04 1.67 1.58 3mbdA1 ARG 9 HG3 -0.05 0.08 0.05 -0.04 1.67 1.71 3mbdA1 ARG 9 HD2 -0.08 0.07 0.02 -0.04 3.22 3.18 3mbdA1 ARG 9 HD3 -0.03 -0.00 0.00 -0.04 3.22 3.15 3mbdA1 LEU 10 H -0.11 0.41 -0.12 -0.55 8.37 8.00 3mbdA1 LEU 10 HA -0.03 0.07 0.50 -0.75 4.35 4.14 3mbdA1 LEU 10 HB2 0.05 0.12 0.17 -0.04 1.64 1.94 3mbdA1 LEU 10 HB3 0.07 0.00 0.03 -0.04 1.64 1.70 3mbdA1 LEU 10 HG -0.23 0.16 0.09 -0.04 1.64 1.62 3mbdA1 LEU 10 HD13 0.01 0.00 0.03 -0.04 0.93 0.93 3mbdA1 LEU 10 HD23 -0.07 0.01 -0.29 -0.04 0.89 0.50 3mbdA1 GLY 11 H 0.12 0.45 -0.14 -0.55 8.43 8.31 3mbdA1 GLY 11 HA2 0.07 0.26 0.42 -0.51 4.01 4.25 3mbdA1 GLY 11 HA3 0.12 0.00 0.26 -0.51 4.01 3.88 3mbdA1 MET 12 H 0.02 0.52 -0.14 -0.55 8.47 8.32 3mbdA1 MET 12 HA -0.00 0.00 0.42 -0.75 4.52 4.19 3mbdA1 MET 12 HB2 -0.01 0.00 0.17 -0.04 2.15 2.27 3mbdA1 MET 12 HB3 -0.01 0.00 0.02 -0.04 2.03 1.99 3mbdA1 MET 12 HG2 0.01 0.00 0.05 -0.04 2.63 2.65 3mbdA1 MET 12 HG3 -0.00 0.00 -0.02 -0.04 2.56 2.50 3mbdA1 MET 12 HE3 0.01 -0.01 -0.11 -0.04 2.10 1.96 3mbdA1 THR 13 H -0.01 0.66 -0.06 -0.55 8.28 8.33 3mbdA1 THR 13 HA -0.03 0.00 0.51 -0.75 4.39 4.12 3mbdA1 THR 13 HB -0.01 0.14 0.21 -0.04 4.32 4.61 3mbdA1 THR 13 HG23 0.00 0.02 -0.11 -0.04 1.22 1.08 3mbdA1 ALA 14 H -0.02 0.61 -0.14 -0.55 8.40 8.30 3mbdA1 ALA 14 HA -0.11 -0.05 0.29 -0.75 4.34 3.71 3mbdA1 ALA 14 HB3 -0.03 0.03 0.04 -0.04 1.41 1.41 3mbdA1 LYS 15 H -0.03 0.45 -0.21 -0.55 8.42 8.07 3mbdA1 LYS 15 HA -0.04 0.05 0.37 -0.75 4.32 3.95 3mbdA1 LYS 15 HB2 -0.02 0.04 0.11 -0.04 1.87 1.95 3mbdA1 LYS 15 HB3 -0.02 -0.07 0.01 -0.04 1.79 1.67 3mbdA1 LYS 15 HG2 -0.01 0.26 0.10 -0.04 1.46 1.77 3mbdA1 LYS 15 HG3 -0.00 -0.09 0.00 -0.04 1.46 1.32 3mbdA1 LYS 15 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.63 3mbdA1 LYS 15 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.63 3mbdA1 LYS 15 HE2 0.00 -0.03 0.00 -0.04 2.99 2.92 3mbdA1 LYS 15 HE3 -0.00 -0.06 0.01 -0.04 2.99 2.90 3mbdA1 LYS 16 H -0.05 0.58 -0.10 -0.55 8.42 8.30 3mbdA1 LYS 16 HA -0.04 -0.03 0.45 -0.75 4.32 3.95 3mbdA1 LYS 16 HB2 -0.03 0.01 0.14 -0.04 1.87 1.95 3mbdA1 LYS 16 HB3 -0.05 0.09 0.16 -0.04 1.79 1.95 3mbdA1 LYS 16 HG2 -0.04 0.07 -0.09 -0.04 1.46 1.35 3mbdA1 LYS 16 HG3 -0.03 -0.06 0.09 -0.04 1.46 1.42 3mbdA1 LYS 16 HD2 -0.02 -0.07 0.01 -0.04 1.69 1.57 3mbdA1 LYS 16 HD3 -0.02 -0.01 0.00 -0.04 1.68 1.61 3mbdA1 LYS 16 HE2 -0.02 -0.04 0.03 -0.04 2.99 2.93 3mbdA1 LYS 16 HE3 -0.01 -0.07 0.01 -0.04 2.99 2.88 3mbdA1 ILE 17 H -0.12 0.45 -0.28 -0.55 8.25 7.75 3mbdA1 ILE 17 HA -0.15 0.08 0.20 -0.75 4.18 3.56 3mbdA1 ILE 17 HB -0.25 0.17 -0.03 -0.04 1.89 1.74 3mbdA1 ILE 17 HG12 -0.39 -0.06 -0.15 -0.04 1.49 0.85 3mbdA1 ILE 17 HG13 -0.21 0.16 -0.01 -0.04 1.21 1.10 3mbdA1 ILE 17 HG23 -0.36 -0.06 -0.34 -0.04 0.93 0.13 3mbdA1 ILE 17 HD13 -0.68 -0.04 -0.20 -0.04 0.88 -0.08 3mbdA1 LEU 18 H -0.11 0.27 -0.50 -0.55 8.37 7.48 3mbdA1 LEU 18 HA -0.14 0.25 0.58 -0.75 4.35 4.28 3mbdA1 LEU 18 HB2 -0.07 0.07 0.00 -0.04 1.64 1.60 3mbdA1 LEU 18 HB3 -0.08 -0.06 0.07 -0.04 1.64 1.53 3mbdA1 LEU 18 HG -0.16 0.06 -0.21 -0.04 1.64 1.29 3mbdA1 LEU 18 HD13 -0.10 -0.02 -0.19 -0.04 0.93 0.57 3mbdA1 LEU 18 HD23 -0.24 0.01 -0.29 -0.04 0.89 0.33 3mbdA1 GLU 19 H -0.06 0.33 -0.25 -0.55 8.60 8.08 3mbdA1 GLU 19 HA -0.02 -0.06 0.42 -0.75 4.29 3.88 3mbdA1 GLU 19 HB2 -0.03 0.10 0.06 -0.04 2.09 2.18 3mbdA1 GLU 19 HB3 -0.02 -0.08 -0.07 -0.04 1.99 1.78 3mbdA1 GLU 19 HG2 -0.02 -0.09 0.04 -0.04 2.34 2.22 3mbdA1 GLU 19 HG3 -0.04 0.17 0.20 -0.04 2.34 2.64 3mbdA1 ASN 20 H 0.00 0.09 0.23 -0.55 8.53 8.31 3mbdA1 ASN 20 HA 0.02 -0.02 0.37 -0.75 4.76 4.37 3mbdA1 ASN 20 HB2 0.01 0.24 -0.39 -0.04 2.88 2.69 3mbdA1 ASN 20 HB3 0.02 -0.01 0.15 -0.04 2.79 2.92 3mbdA1 ASN 20 HD21 -0.00 -0.04 -0.03 -0.04 7.03 6.92 3mbdA1 ASN 20 HD22 -0.01 0.11 -0.11 -0.04 7.74 7.69 3mbdA1 GLY 21 H 0.02 0.10 -0.01 -0.55 8.43 7.99 3mbdA1 GLY 21 HA2 0.05 0.04 0.25 -0.51 4.01 3.84 3mbdA1 GLY 21 HA3 0.07 0.01 0.42 -0.51 4.01 4.00 3mbdA1 LYS 22 H -0.00 0.44 -0.65 -0.55 8.42 7.65 3mbdA1 LYS 22 HA 0.09 0.10 0.43 -0.75 4.32 4.18 3mbdA1 LYS 22 HB2 -0.06 0.09 -0.10 -0.04 1.87 1.76 3mbdA1 LYS 22 HB3 -0.06 -0.21 -0.06 -0.04 1.79 1.42 3mbdA1 LYS 22 HG2 0.05 -0.12 -0.40 -0.04 1.46 0.94 3mbdA1 LYS 22 HG3 0.02 0.13 -0.09 -0.04 1.46 1.47 3mbdA1 LYS 22 HD2 -0.04 0.04 -0.12 -0.04 1.69 1.53 3mbdA1 LYS 22 HD3 -0.03 -0.05 -0.48 -0.04 1.68 1.08 3mbdA1 LYS 22 HE2 -0.04 0.03 -0.11 -0.04 2.99 2.83 3mbdA1 LYS 22 HE3 -0.02 -0.08 -0.08 -0.04 2.99 2.77 3mbdA1 GLY 23 H -0.25 0.43 0.40 -0.55 8.43 8.46 3mbdA1 GLY 23 HA2 -0.67 0.17 0.68 -0.51 4.01 3.68 3mbdA1 GLY 23 HA3 -2.39 -0.13 0.47 -0.51 4.01 1.44 3mbdA1 ILE 24 H -0.73 0.69 0.32 -0.55 8.25 7.98 3mbdA1 ILE 24 HA -0.11 0.31 0.94 -0.75 4.18 4.56 3mbdA1 ILE 24 HB -0.12 -0.07 0.17 -0.04 1.89 1.82 3mbdA1 ILE 24 HG12 -0.24 0.04 -0.24 -0.04 1.49 1.01 3mbdA1 ILE 24 HG13 -0.30 0.03 -0.29 -0.04 1.21 0.61 3mbdA1 ILE 24 HG23 0.11 -0.03 -0.45 -0.04 0.93 0.51 3mbdA1 ILE 24 HD13 -0.20 -0.01 -0.21 -0.04 0.88 0.42 3mbdA1 LEU 25 H 0.06 0.64 0.32 -0.55 8.37 8.85 3mbdA1 LEU 25 HA 0.20 0.13 0.86 -0.75 4.35 4.79 3mbdA1 LEU 25 HB2 0.15 0.05 0.05 -0.04 1.64 1.85 3mbdA1 LEU 25 HB3 0.09 0.06 0.16 -0.04 1.64 1.91 3mbdA1 LEU 25 HG 0.13 -0.11 -0.39 -0.04 1.64 1.23 3mbdA1 LEU 25 HD13 0.14 0.02 -0.03 -0.04 0.93 1.02 3mbdA1 LEU 25 HD23 0.13 0.01 -0.11 -0.04 0.89 0.88 3mbdA1 ALA 26 H 0.18 0.72 0.06 -0.55 8.40 8.81 3mbdA1 ALA 26 HA 0.11 0.05 0.75 -0.75 4.34 4.49 3mbdA1 ALA 26 HB3 0.13 -0.05 -0.27 -0.04 1.41 1.18 3mbdA1 ALA 27 H 0.08 0.67 0.21 -0.55 8.40 8.82 3mbdA1 ALA 27 HA 0.09 0.08 0.80 -0.75 4.34 4.56 3mbdA1 ALA 27 HB3 0.14 0.04 -0.00 -0.04 1.41 1.55 3mbdA1 ASP 28 H 0.06 0.06 -0.19 -0.55 8.40 7.79 3mbdA1 ASP 28 HA 0.04 0.05 0.18 -0.75 4.63 4.15 3mbdA1 ASP 28 HB2 -0.01 0.03 -0.14 -0.04 2.71 2.55 3mbdA1 ASP 28 HB3 0.01 0.06 -0.53 -0.04 2.70 2.21 3mbdA1 GLU 29 H 0.05 0.08 -0.42 -0.55 8.60 7.77 3mbdA1 GLU 29 HA 0.00 -0.03 0.36 -0.75 4.29 3.87 3mbdA1 GLU 29 HB2 0.03 0.07 -0.04 -0.04 2.09 2.10 3mbdA1 GLU 29 HB3 -0.01 -0.05 -0.07 -0.04 1.99 1.81 3mbdA1 GLU 29 HG2 0.04 0.03 -0.12 -0.04 2.34 2.25 3mbdA1 GLU 29 HG3 0.04 -0.04 -0.07 -0.04 2.34 2.23 3mbdA1 THR 30 H -0.03 0.05 0.20 -0.55 8.28 7.95 3mbdA1 THR 30 HA -0.01 0.20 0.61 -0.75 4.39 4.43 3mbdA1 THR 30 HB -0.03 0.06 0.14 -0.04 4.32 4.45 3mbdA1 THR 30 HG23 -0.05 0.05 0.09 -0.04 1.22 1.26 3mbdA1 PRO 31 HA -0.05 0.09 0.37 -0.51 4.44 4.34 3mbdA1 PRO 31 HB2 -0.01 0.02 0.06 -0.04 2.28 2.32 3mbdA1 PRO 31 HB3 -0.00 0.08 0.05 -0.04 2.02 2.11 3mbdA1 PRO 31 HG2 0.01 0.10 0.09 -0.04 2.03 2.19 3mbdA1 PRO 31 HG3 0.01 0.07 0.08 -0.04 2.03 2.15 3mbdA1 PRO 31 HD2 -0.01 0.11 0.22 -0.04 3.68 3.96 3mbdA1 PRO 31 HD3 0.00 0.15 0.24 -0.04 3.65 4.01 3mbdA1 LYS 32 H -0.03 0.11 -0.25 -0.55 8.42 7.69 3mbdA1 LYS 32 HA -0.03 0.13 0.40 -0.75 4.32 4.07 3mbdA1 LYS 32 HB2 -0.02 0.06 0.05 -0.04 1.87 1.92 3mbdA1 LYS 32 HB3 -0.03 -0.07 0.04 -0.04 1.79 1.70 3mbdA1 LYS 32 HG2 -0.02 -0.01 -0.24 -0.04 1.46 1.15 3mbdA1 LYS 32 HG3 -0.01 0.02 -0.01 -0.04 1.46 1.42 3mbdA1 LYS 32 HD2 -0.01 0.03 -0.01 -0.04 1.69 1.66 3mbdA1 LYS 32 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.59 3mbdA1 LYS 32 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 3mbdA1 LYS 32 HE3 -0.01 -0.00 -0.04 -0.04 2.99 2.90 3mbdA1 THR 33 H -0.04 0.04 -0.16 -0.55 8.28 7.56 3mbdA1 THR 33 HA -0.03 0.10 0.47 -0.75 4.39 4.18 3mbdA1 THR 33 HB -0.03 -0.04 0.12 -0.04 4.32 4.32 3mbdA1 THR 33 HG23 -0.01 0.01 -0.10 -0.04 1.22 1.08 3mbdA1 LEU 34 H -0.09 0.66 -0.18 -0.55 8.37 8.21 3mbdA1 LEU 34 HA -0.17 0.00 0.38 -0.75 4.35 3.81 3mbdA1 LEU 34 HB2 -0.12 0.00 -0.07 -0.04 1.64 1.41 3mbdA1 LEU 34 HB3 -0.28 0.06 -0.04 -0.04 1.64 1.34 3mbdA1 LEU 34 HG -1.43 0.00 -0.22 -0.04 1.64 -0.04 3mbdA1 LEU 34 HD13 -0.15 -0.02 -0.03 -0.04 0.93 0.69 3mbdA1 LEU 34 HD23 0.04 0.01 -0.07 -0.04 0.89 0.84 3mbdA1 GLY 35 H -0.17 0.60 -0.18 -0.55 8.43 8.13 3mbdA1 GLY 35 HA2 -0.13 -0.02 0.35 -0.51 4.01 3.70 3mbdA1 GLY 35 HA3 -0.06 0.12 0.29 -0.51 4.01 3.85 3mbdA1 ARG 36 H -0.05 0.41 -0.27 -0.55 8.46 8.00 3mbdA1 ARG 36 HA 0.00 0.05 0.47 -0.75 4.34 4.11 3mbdA1 ARG 36 HB2 -0.01 0.11 0.15 -0.04 1.90 2.11 3mbdA1 ARG 36 HB3 0.01 -0.03 -0.03 -0.04 1.80 1.71 3mbdA1 ARG 36 HG2 0.00 -0.01 0.03 -0.04 1.67 1.66 3mbdA1 ARG 36 HG3 -0.01 0.11 0.06 -0.04 1.67 1.79 3mbdA1 ARG 36 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 3mbdA1 ARG 36 HD3 0.01 0.00 -0.01 -0.04 3.22 3.18 3mbdA1 ARG 37 H -0.05 0.34 -0.19 -0.55 8.46 8.01 3mbdA1 ARG 37 HA 0.02 0.02 0.48 -0.75 4.34 4.11 3mbdA1 ARG 37 HB2 -0.03 0.05 0.16 -0.04 1.90 2.04 3mbdA1 ARG 37 HB3 -0.02 0.06 0.05 -0.04 1.80 1.85 3mbdA1 ARG 37 HG2 0.04 0.02 -0.03 -0.04 1.67 1.66 3mbdA1 ARG 37 HG3 0.03 -0.02 0.03 -0.04 1.67 1.66 3mbdA1 ARG 37 HD2 0.04 0.02 -0.05 -0.04 3.22 3.19 3mbdA1 ARG 37 HD3 0.07 -0.07 -0.06 -0.04 3.22 3.12 3mbdA1 PHE 38 H 0.03 0.62 -0.05 -0.55 8.34 8.38 3mbdA1 PHE 38 HA -0.12 -0.03 0.33 -0.75 4.62 4.04 3mbdA1 PHE 38 HB2 -0.04 0.06 0.08 -0.04 3.15 3.21 3mbdA1 PHE 38 HB3 -0.08 0.32 -0.20 -0.04 3.06 3.06 3mbdA1 PHE 38 HD2 -0.09 -0.04 -0.21 -0.04 7.28 6.90 3mbdA1 PHE 38 HE2 -0.20 -0.07 -0.20 -0.04 7.38 6.87 3mbdA1 PHE 38 HZ 0.20 0.06 -0.22 -0.04 7.32 7.32 3mbdA1 GLU 39 H 0.09 0.46 -0.27 -0.55 8.60 8.33 3mbdA1 GLU 39 HA 0.02 0.05 0.25 -0.75 4.29 3.85 3mbdA1 GLU 39 HB2 0.02 0.05 0.15 -0.04 2.09 2.28 3mbdA1 GLU 39 HB3 0.01 -0.04 0.03 -0.04 1.99 1.95 3mbdA1 GLU 39 HG2 0.02 -0.05 -0.01 -0.04 2.34 2.27 3mbdA1 GLU 39 HG3 0.07 0.06 0.04 -0.04 2.34 2.46 3mbdA1 LYS 40 H 0.02 0.41 -0.22 -0.55 8.42 8.07 3mbdA1 LYS 40 HA -0.00 0.02 0.45 -0.75 4.32 4.03 3mbdA1 LEU 41 H -0.01 0.32 -0.38 -0.55 8.37 7.76 3mbdA1 LEU 41 HA -0.05 0.14 0.67 -0.75 4.35 4.35 3mbdA1 LEU 41 HB2 -0.08 0.02 0.03 -0.04 1.64 1.56 3mbdA1 LEU 41 HB3 -0.10 0.01 0.12 -0.04 1.64 1.63 3mbdA1 LEU 41 HG -0.01 -0.02 -0.12 -0.04 1.64 1.45 3mbdA1 LEU 41 HD13 -0.00 -0.01 -0.20 -0.04 0.93 0.67 3mbdA1 LEU 41 HD23 -0.02 0.01 -0.04 -0.04 0.89 0.80 3mbdA1 GLY 42 H -0.05 0.31 -0.37 -0.55 8.43 7.77 3mbdA1 GLY 42 HA2 -0.07 0.00 0.24 -0.51 4.01 3.67 3mbdA1 GLY 42 HA3 -0.10 0.06 0.37 -0.51 4.01 3.83 3mbdA1 ILE 43 H -0.16 0.49 -0.20 -0.55 8.25 7.83 3mbdA1 ILE 43 HA -0.32 0.15 0.66 -0.75 4.18 3.91 3mbdA1 ILE 43 HB -0.57 -0.10 -0.03 -0.04 1.89 1.15 3mbdA1 ILE 43 HG12 -0.68 0.10 -0.44 -0.04 1.49 0.43 3mbdA1 ILE 43 HG13 -0.38 0.13 -0.27 -0.04 1.21 0.65 3mbdA1 ILE 43 HG23 -0.96 0.02 -0.14 -0.04 0.93 -0.19 3mbdA1 ILE 43 HD13 -0.81 -0.03 -0.08 -0.04 0.88 -0.08 3mbdA1 THR 44 H -0.17 0.15 0.11 -0.55 8.28 7.83 3mbdA1 THR 44 HA -0.01 0.10 0.37 -0.75 4.39 4.10 3mbdA1 THR 44 HB -0.03 -0.12 0.03 -0.04 4.32 4.17 3mbdA1 THR 44 HG23 0.01 0.00 -0.11 -0.04 1.22 1.08 3mbdA1 ASN 45 H 0.08 0.19 0.09 -0.55 8.53 8.34 3mbdA1 ASN 45 HA 0.41 0.14 0.55 -0.75 4.76 5.11 3mbdA1 ASN 45 HB2 0.12 0.09 0.13 -0.04 2.88 3.18 3mbdA1 ASN 45 HB3 0.07 0.00 0.19 -0.04 2.79 3.01 3mbdA1 ASN 45 HD21 -0.02 0.03 -0.06 -0.04 7.03 6.94 3mbdA1 ASN 45 HD22 0.01 0.01 0.02 -0.04 7.74 7.74 3mbdA1 THR 46 H 0.13 0.44 -0.19 -0.55 8.28 8.12 3mbdA1 THR 46 HA 0.07 0.22 0.78 -0.75 4.39 4.71 3mbdA1 THR 46 HB 0.06 -0.06 0.12 -0.04 4.32 4.40 3mbdA1 THR 46 HG23 0.03 0.04 -0.08 -0.04 1.22 1.17 3mbdA1 GLU 47 H 0.06 0.24 0.15 -0.55 8.60 8.50 3mbdA1 GLU 47 HA 0.09 0.09 0.52 -0.75 4.29 4.23 3mbdA1 GLU 47 HB2 0.05 0.06 0.12 -0.04 2.09 2.28 3mbdA1 GLU 47 HB3 0.05 0.01 0.12 -0.04 1.99 2.13 3mbdA1 GLU 47 HG2 0.06 0.01 -0.24 -0.04 2.34 2.12 3mbdA1 GLU 47 HG3 0.06 -0.03 0.03 -0.04 2.34 2.35 3mbdA1 GLU 48 H 0.07 0.10 -0.13 -0.55 8.60 8.10 3mbdA1 GLU 48 HA 0.07 0.12 0.37 -0.75 4.29 4.09 3mbdA1 GLU 48 HB2 0.05 0.06 0.09 -0.04 2.09 2.25 3mbdA1 GLU 48 HB3 0.07 -0.04 0.07 -0.04 1.99 2.05 3mbdA1 GLU 48 HG2 0.05 0.06 -0.03 -0.04 2.34 2.39 3mbdA1 GLU 48 HG3 0.09 -0.00 -0.27 -0.04 2.34 2.12 3mbdA1 ASN 49 H 0.14 0.07 -0.25 -0.55 8.53 7.94 3mbdA1 ASN 49 HA 0.28 0.06 0.46 -0.75 4.76 4.81 3mbdA1 ASN 49 HB2 0.17 0.02 0.16 -0.04 2.88 3.19 3mbdA1 ASN 49 HB3 -0.02 0.02 -0.03 -0.04 2.79 2.73 3mbdA1 ASN 49 HD21 -0.12 0.01 0.08 -0.04 7.03 6.96 3mbdA1 ASN 49 HD22 -0.11 0.42 0.14 -0.04 7.74 8.15 3mbdA1 ARG 50 H 0.30 0.44 -0.21 -0.55 8.46 8.43 3mbdA1 ARG 50 HA 0.45 0.03 0.53 -0.75 4.34 4.59 3mbdA1 ARG 50 HB2 0.13 0.11 0.15 -0.04 1.90 2.24 3mbdA1 ARG 50 HB3 0.10 -0.03 -0.03 -0.04 1.80 1.80 3mbdA1 ARG 50 HG2 -0.03 -0.04 -0.08 -0.04 1.67 1.49 3mbdA1 ARG 50 HG3 0.17 0.20 -0.08 -0.04 1.67 1.92 3mbdA1 ARG 50 HD2 -0.04 -0.02 -0.09 -0.04 3.22 3.04 3mbdA1 ARG 50 HD3 -0.06 0.02 -0.04 -0.04 3.22 3.09 3mbdA1 ARG 51 H 0.12 0.69 -0.06 -0.55 8.46 8.66 3mbdA1 ARG 51 HA 0.00 0.02 0.42 -0.75 4.34 4.02 3mbdA1 ARG 51 HB2 0.04 -0.01 0.07 -0.04 1.90 1.97 3mbdA1 ARG 51 HB3 0.05 0.08 0.18 -0.04 1.80 2.08 3mbdA1 ARG 51 HG2 -0.02 -0.06 -0.16 -0.04 1.67 1.40 3mbdA1 ARG 51 HG3 0.01 -0.07 0.02 -0.04 1.67 1.59 3mbdA1 ARG 51 HD2 0.01 0.28 0.02 -0.04 3.22 3.49 3mbdA1 ARG 51 HD3 0.03 -0.07 -0.01 -0.04 3.22 3.12 3mbdA1 LYS 52 H 0.09 0.63 -0.07 -0.55 8.42 8.52 3mbdA1 LYS 52 HA -0.07 -0.00 0.33 -0.75 4.32 3.82 3mbdA1 LYS 52 HB2 0.08 0.07 0.10 -0.04 1.87 2.08 3mbdA1 LYS 52 HB3 0.13 0.05 0.07 -0.04 1.79 2.00 3mbdA1 LYS 52 HG2 -0.23 -0.02 -0.12 -0.04 1.46 1.04 3mbdA1 LYS 52 HG3 -0.04 -0.03 0.03 -0.04 1.46 1.37 3mbdA1 LYS 52 HD2 0.39 0.01 -0.09 -0.04 1.69 1.96 3mbdA1 LYS 52 HD3 0.13 -0.03 -0.07 -0.04 1.68 1.66 3mbdA1 LYS 52 HE2 0.06 -0.01 -0.02 -0.04 2.99 2.99 3mbdA1 LYS 52 HE3 0.12 0.02 -0.05 -0.04 2.99 3.03 3mbdA1 PHE 53 H 0.17 0.54 -0.27 -0.55 8.34 8.22 3mbdA1 PHE 53 HA -0.70 -0.01 0.37 -0.75 4.62 3.53 3mbdA1 PHE 53 HB2 0.34 0.08 0.11 -0.04 3.15 3.63 3mbdA1 PHE 53 HB3 0.14 0.10 0.14 -0.04 3.06 3.40 3mbdA1 PHE 53 HD2 -0.09 0.00 -0.03 -0.04 7.28 7.12 3mbdA1 PHE 53 HE2 0.09 -0.05 -0.08 -0.04 7.38 7.30 3mbdA1 PHE 53 HZ 0.12 -0.04 -0.05 -0.04 7.32 7.31 3mbdA1 ARG 54 H -0.14 0.53 -0.17 -0.55 8.46 8.12 3mbdA1 ARG 54 HA -0.85 -0.01 0.43 -0.75 4.34 3.16 3mbdA1 ARG 54 HB2 -0.30 0.13 0.16 -0.04 1.90 1.85 3mbdA1 ARG 54 HB3 -0.93 -0.02 -0.00 -0.04 1.80 0.81 3mbdA1 ARG 54 HG2 -0.12 -0.06 0.04 -0.04 1.67 1.50 3mbdA1 ARG 54 HG3 -0.36 -0.01 0.06 -0.04 1.67 1.32 3mbdA1 ARG 54 HD2 -0.32 -0.12 -0.11 -0.04 3.22 2.63 3mbdA1 ARG 54 HD3 0.01 0.25 0.07 -0.04 3.22 3.51 3mbdA1 GLU 55 H -0.29 0.63 -0.12 -0.55 8.60 8.29 3mbdA1 GLU 55 HA -0.23 0.02 0.43 -0.75 4.29 3.75 3mbdA1 GLU 55 HB2 -0.12 0.03 0.07 -0.04 2.09 2.03 3mbdA1 GLU 55 HB3 -0.16 0.09 0.14 -0.04 1.99 2.02 3mbdA1 GLU 55 HG2 -0.09 0.05 -0.19 -0.04 2.34 2.07 3mbdA1 GLU 55 HG3 -0.06 0.00 0.05 -0.04 2.34 2.29 3mbdA1 ILE 56 H -0.33 0.66 -0.16 -0.55 8.25 7.87 3mbdA1 ILE 56 HA -0.19 -0.02 0.29 -0.75 4.18 3.51 3mbdA1 ILE 56 HB -0.42 0.16 0.16 -0.04 1.89 1.75 3mbdA1 ILE 56 HG12 -0.35 -0.07 -0.00 -0.04 1.49 1.03 3mbdA1 ILE 56 HG13 -0.37 0.06 0.02 -0.04 1.21 0.88 3mbdA1 ILE 56 HG23 -0.22 -0.02 -0.16 -0.04 0.93 0.49 3mbdA1 ILE 56 HD13 -1.31 -0.04 -0.15 -0.04 0.88 -0.66 3mbdA1 LEU 57 H -0.43 0.44 -0.19 -0.55 8.37 7.64 3mbdA1 LEU 57 HA -0.09 0.01 0.46 -0.75 4.35 3.98 3mbdA1 LEU 57 HB2 -0.43 0.10 0.15 -0.04 1.64 1.42 3mbdA1 LEU 57 HB3 -0.01 -0.03 -0.02 -0.04 1.64 1.53 3mbdA1 LEU 57 HG -0.84 0.26 0.03 -0.04 1.64 1.05 3mbdA1 LEU 57 HD13 -0.55 -0.03 -0.06 -0.04 0.93 0.24 3mbdA1 LEU 57 HD23 -0.16 -0.03 -0.05 -0.04 0.89 0.61 3mbdA1 PHE 58 H -0.26 0.64 -0.03 -0.55 8.34 8.14 3mbdA1 PHE 58 HA -0.06 0.04 0.09 -0.75 4.62 3.94 3mbdA1 PHE 58 HB2 -0.08 -0.01 0.03 -0.04 3.15 3.06 3mbdA1 PHE 58 HB3 -0.06 -0.03 -0.00 -0.04 3.06 2.93 3mbdA1 PHE 58 HD2 -0.10 -0.03 -0.16 -0.04 7.28 6.96 3mbdA1 PHE 58 HE2 -0.13 -0.06 -0.11 -0.04 7.38 7.04 3mbdA1 PHE 58 HZ -0.12 -0.07 -0.07 -0.04 7.32 7.02 3mbdA1 SER 59 H -0.00 0.46 -0.41 -0.55 8.46 7.96 3mbdA1 SER 59 HA 0.03 0.14 0.61 -0.75 4.49 4.52 3mbdA1 SER 59 HB2 -0.01 -0.08 0.12 -0.04 3.95 3.94 3mbdA1 SER 59 HB3 -0.00 -0.08 0.04 -0.04 3.93 3.84 3mbdA1 THR 60 H 0.03 0.41 -0.40 -0.55 8.28 7.77 3mbdA1 THR 60 HA 0.01 -0.05 0.47 -0.75 4.39 4.07 3mbdA1 THR 60 HB 0.05 0.05 0.13 -0.04 4.32 4.50 3mbdA1 THR 60 HG23 0.05 -0.03 -0.12 -0.04 1.22 1.08 3mbdA1 LYS 61 H 0.01 0.08 0.22 -0.55 8.42 8.18 3mbdA1 LYS 61 HA 0.01 0.06 0.38 -0.75 4.32 4.01 3mbdA1 LYS 61 HB2 0.01 0.04 0.18 -0.04 1.87 2.05 3mbdA1 LYS 61 HB3 0.01 -0.03 0.13 -0.04 1.79 1.86 3mbdA1 LYS 61 HG2 0.00 0.01 -0.06 -0.04 1.46 1.37 3mbdA1 LYS 61 HG3 0.00 0.03 0.06 -0.04 1.46 1.51 3mbdA1 LYS 61 HD2 0.00 0.01 0.00 -0.04 1.69 1.66 3mbdA1 LYS 61 HD3 0.00 0.00 0.03 -0.04 1.68 1.67 3mbdA1 LYS 61 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 3mbdA1 LYS 61 HE3 0.01 -0.02 0.03 -0.04 2.99 2.97 3mbdA1 GLY 62 H -0.00 0.18 0.21 -0.55 8.43 8.28 3mbdA1 GLY 62 HA2 -0.03 0.04 0.35 -0.51 4.01 3.85 3mbdA1 GLY 62 HA3 0.00 0.13 0.43 -0.51 4.01 4.06 3mbdA1 ILE 63 H 0.03 0.44 -0.26 -0.55 8.25 7.91 3mbdA1 ILE 63 HA 0.15 0.03 0.29 -0.75 4.18 3.90 3mbdA1 ILE 63 HB 0.08 0.07 -0.02 -0.04 1.89 1.97 3mbdA1 ILE 63 HG12 0.10 0.03 -0.05 -0.04 1.49 1.54 3mbdA1 ILE 63 HG13 0.14 -0.06 0.01 -0.04 1.21 1.26 3mbdA1 ILE 63 HG23 0.04 0.04 -0.06 -0.04 0.93 0.91 3mbdA1 ILE 63 HD13 0.17 -0.02 -0.09 -0.04 0.88 0.90 3mbdA1 GLU 64 H -0.02 0.06 -0.24 -0.55 8.60 7.85 3mbdA1 GLU 64 HA -0.02 0.23 0.43 -0.75 4.29 4.18 3mbdA1 GLU 64 HB2 -0.04 0.20 0.08 -0.04 2.09 2.30 3mbdA1 GLU 64 HB3 -0.03 -0.04 0.09 -0.04 1.99 1.97 3mbdA1 GLU 64 HG2 -0.07 -0.04 -0.21 -0.04 2.34 1.99 3mbdA1 GLU 64 HG3 -0.04 0.18 0.02 -0.04 2.34 2.45 3mbdA1 ARG 65 H -0.23 0.34 -0.37 -0.55 8.46 7.64 3mbdA1 ARG 65 HA -0.18 0.00 0.53 -0.75 4.34 3.93 3mbdA1 ARG 65 HB2 -0.32 0.00 0.10 -0.04 1.90 1.64 3mbdA1 ARG 65 HB3 -1.17 0.00 0.04 -0.04 1.80 0.63 3mbdA1 ARG 65 HG2 -0.30 0.05 -0.06 -0.04 1.67 1.32 3mbdA1 ARG 65 HG3 -0.15 -0.00 0.07 -0.04 1.67 1.54 3mbdA1 ARG 65 HD2 -0.11 0.00 0.01 -0.04 3.22 3.08 3mbdA1 ARG 65 HD3 -0.16 0.00 -0.03 -0.04 3.22 2.99 3mbdA1 TYR 66 H -0.14 0.36 -0.18 -0.55 8.29 7.77 3mbdA1 TYR 66 HA 0.10 0.25 0.75 -0.75 4.56 4.91 3mbdA1 TYR 66 HB2 0.13 0.01 -0.04 -0.04 3.06 3.11 3mbdA1 TYR 66 HB3 0.16 0.04 -0.06 -0.04 2.98 3.08 3mbdA1 TYR 66 HD2 0.11 0.07 -0.11 -0.04 7.15 7.18 3mbdA1 TYR 66 HE2 0.19 0.01 -0.06 -0.04 6.85 6.95 3mbdA1 ILE 67 H 0.08 0.32 0.08 -0.55 8.25 8.19 3mbdA1 ILE 67 HA 0.08 0.15 0.85 -0.75 4.18 4.50 3mbdA1 ILE 67 HB 0.07 0.04 -0.00 -0.04 1.89 1.95 3mbdA1 ILE 67 HG12 0.23 0.03 -0.09 -0.04 1.49 1.62 3mbdA1 ILE 67 HG13 0.16 -0.07 -0.08 -0.04 1.21 1.18 3mbdA1 ILE 67 HG23 0.04 -0.05 -0.15 -0.04 0.93 0.74 3mbdA1 ILE 67 HD13 0.34 0.01 -0.27 -0.04 0.88 0.92 3mbdA1 GLY 68 H -0.10 0.62 0.37 -0.55 8.43 8.77 3mbdA1 GLY 68 HA2 -0.05 0.15 0.64 -0.51 4.01 4.24 3mbdA1 GLY 68 HA3 -0.10 0.37 0.40 -0.51 4.01 4.16 3mbdA1 GLY 69 H -0.08 0.25 0.17 -0.55 8.43 8.22 3mbdA1 GLY 69 HA2 0.06 0.28 0.56 -0.51 4.01 4.40 3mbdA1 GLY 69 HA3 -0.07 -0.02 0.22 -0.51 4.01 3.63 3mbdA1 VAL 70 H 0.17 0.71 0.21 -0.55 8.24 8.78 3mbdA1 VAL 70 HA 0.07 0.28 1.01 -0.75 4.13 4.74 3mbdA1 VAL 70 HB -0.26 0.01 0.02 -0.04 2.12 1.84 3mbdA1 VAL 70 HG13 -0.17 -0.02 -0.25 -0.04 0.97 0.49 3mbdA1 VAL 70 HG23 -0.12 0.00 -0.23 -0.04 0.95 0.57 3mbdA1 ILE 71 H 0.09 0.52 0.20 -0.55 8.25 8.51 3mbdA1 ILE 71 HA -0.16 0.17 0.67 -0.75 4.18 4.10 3mbdA1 ILE 71 HB 0.06 -0.27 0.07 -0.04 1.89 1.70 3mbdA1 ILE 71 HG12 0.31 0.11 -0.30 -0.04 1.49 1.57 3mbdA1 ILE 71 HG13 0.19 0.08 -0.22 -0.04 1.21 1.21 3mbdA1 ILE 71 HG23 -0.04 0.02 -0.33 -0.04 0.93 0.54 3mbdA1 ILE 71 HD13 0.13 -0.02 -0.20 -0.04 0.88 0.75 3mbdA1 LEU 72 H -0.10 0.78 0.15 -0.55 8.37 8.65 3mbdA1 LEU 72 HA 0.04 0.09 0.65 -0.75 4.35 4.37 3mbdA1 LEU 72 HB2 -0.17 0.27 0.13 -0.04 1.64 1.83 3mbdA1 LEU 72 HB3 -0.13 0.07 -0.08 -0.04 1.64 1.45 3mbdA1 LEU 72 HG 0.02 -0.05 -0.07 -0.04 1.64 1.50 3mbdA1 LEU 72 HD13 -0.39 -0.01 -0.23 -0.04 0.93 0.27 3mbdA1 LEU 72 HD23 -0.69 -0.01 -0.18 -0.04 0.89 -0.03 3mbdA1 ASN 73 H 0.06 0.25 0.11 -0.55 8.53 8.40 3mbdA1 ASN 73 HA 0.04 0.17 0.82 -0.75 4.76 5.03 3mbdA1 ASN 73 HB2 0.04 0.11 -0.03 -0.04 2.88 2.96 3mbdA1 ASN 73 HB3 0.07 -0.10 0.06 -0.04 2.79 2.77 3mbdA1 ASN 73 HD21 -0.00 -0.12 0.02 -0.04 7.03 6.88 3mbdA1 ASN 73 HD22 0.00 0.43 -0.15 -0.04 7.74 7.98 3mbdA1 GLN 74 H 0.07 0.23 0.17 -0.55 8.47 8.39 3mbdA1 GLN 74 HA 0.34 0.15 0.30 -0.75 4.36 4.39 3mbdA1 GLN 74 HB2 0.32 0.04 0.05 -0.04 2.15 2.52 3mbdA1 GLN 74 HB3 0.12 0.15 0.15 -0.04 2.02 2.40 3mbdA1 GLN 74 HG2 0.07 -0.11 0.12 -0.04 2.40 2.44 3mbdA1 GLN 74 HG3 0.11 -0.00 -0.10 -0.04 2.39 2.36 3mbdA1 GLN 74 HE21 0.07 0.02 -0.00 -0.04 6.97 7.02 3mbdA1 GLN 74 HE22 0.11 -0.01 -0.04 -0.04 7.69 7.72 3mbdA1 GLU 75 H 0.12 0.05 -0.23 -0.55 8.60 7.99 3mbdA1 GLU 75 HA 0.12 0.12 0.32 -0.75 4.29 4.10 3mbdA1 GLU 75 HB2 0.07 0.04 0.06 -0.04 2.09 2.21 3mbdA1 GLU 75 HB3 0.07 -0.03 0.08 -0.04 1.99 2.07 3mbdA1 GLU 75 HG2 0.06 -0.04 -0.02 -0.04 2.34 2.30 3mbdA1 GLU 75 HG3 0.07 0.09 -0.30 -0.04 2.34 2.16 3mbdA1 THR 76 H 0.14 0.29 -0.35 -0.55 8.28 7.81 3mbdA1 THR 76 HA 0.05 0.02 0.32 -0.75 4.39 4.03 3mbdA1 THR 76 HB 0.00 0.14 0.06 -0.04 4.32 4.48 3mbdA1 THR 76 HG23 0.08 -0.00 -0.01 -0.04 1.22 1.24 3mbdA1 PHE 77 H 0.42 0.35 -0.30 -0.55 8.34 8.25 3mbdA1 PHE 77 HA 0.09 0.01 0.45 -0.75 4.62 4.42 3mbdA1 PHE 77 HB2 0.20 0.10 0.05 -0.04 3.15 3.46 3mbdA1 PHE 77 HB3 0.13 0.10 0.07 -0.04 3.06 3.31 3mbdA1 PHE 77 HD2 0.13 0.07 0.02 -0.04 7.28 7.46 3mbdA1 PHE 77 HE2 -0.05 -0.02 -0.15 -0.04 7.38 7.11 3mbdA1 PHE 77 HZ -0.16 0.08 -0.29 -0.04 7.32 6.92 3mbdA1 GLU 78 H 0.17 0.36 -0.44 -0.55 8.60 8.15 3mbdA1 GLU 78 HA 0.09 0.17 0.79 -0.75 4.29 4.59 3mbdA1 GLU 78 HB2 0.08 0.07 0.09 -0.04 2.09 2.29 3mbdA1 GLU 78 HB3 0.05 -0.05 0.17 -0.04 1.99 2.13 3mbdA1 GLU 78 HG2 0.12 0.01 -0.07 -0.04 2.34 2.36 3mbdA1 GLU 78 HG3 0.06 -0.06 0.02 -0.04 2.34 2.31 3mbdA1 GLN 79 H 0.06 0.41 -0.27 -0.55 8.47 8.13 3mbdA1 GLN 79 HA 0.04 0.17 0.83 -0.75 4.36 4.64 3mbdA1 GLN 79 HB2 0.03 0.06 0.11 -0.04 2.15 2.31 3mbdA1 GLN 79 HB3 0.02 0.01 0.05 -0.04 2.02 2.06 3mbdA1 GLN 79 HG2 0.04 -0.00 -0.09 -0.04 2.40 2.31 3mbdA1 GLN 79 HG3 0.06 0.15 -0.17 -0.04 2.39 2.39 3mbdA1 GLN 79 HE21 0.05 -0.07 -0.10 -0.04 6.97 6.81 3mbdA1 GLN 79 HE22 0.05 0.01 -0.08 -0.04 7.69 7.62 3mbdA1 THR 80 H 0.02 0.17 0.15 -0.55 8.28 8.07 3mbdA1 THR 80 HA 0.02 0.09 0.85 -0.75 4.39 4.59 3mbdA1 THR 80 HB 0.01 -0.03 -0.41 -0.04 4.32 3.85 3mbdA1 THR 80 HG23 0.02 0.01 -0.26 -0.04 1.22 0.95 3mbdA1 SER 81 H 0.01 0.65 0.05 -0.55 8.46 8.63 3mbdA1 SER 81 HA -0.02 0.11 0.54 -0.75 4.49 4.37 3mbdA1 SER 81 HB2 -0.01 -0.04 0.14 -0.04 3.95 4.00 3mbdA1 SER 81 HB3 0.00 0.17 0.09 -0.04 3.93 4.14 3mbdA1 GLY 82 H -0.01 0.17 0.13 -0.55 8.43 8.17 3mbdA1 GLY 82 HA2 0.01 0.12 0.44 -0.51 4.01 4.06 3mbdA1 GLY 82 HA3 0.00 0.04 0.31 -0.51 4.01 3.85 3mbdA1 SER 83 H -0.00 0.00 -0.23 -0.55 8.46 7.68 3mbdA1 SER 83 HA 0.00 0.20 0.60 -0.75 4.49 4.54 3mbdA1 SER 83 HB2 0.00 0.07 0.10 -0.04 3.95 4.09 3mbdA1 SER 83 HB3 0.00 0.00 0.04 -0.04 3.93 3.94 3mbdA1 GLY 84 H 0.01 0.36 -0.60 -0.55 8.43 7.65 3mbdA1 GLY 84 HA2 0.01 0.05 0.18 -0.51 4.01 3.74 3mbdA1 GLY 84 HA3 0.01 0.18 0.62 -0.51 4.01 4.31 3mbdA1 VAL 85 H 0.01 -0.03 -0.19 -0.55 8.24 7.47 3mbdA1 VAL 85 HA 0.01 0.22 0.39 -0.75 4.13 4.00 3mbdA1 VAL 85 HB 0.01 -0.13 0.03 -0.04 2.12 1.99 3mbdA1 VAL 85 HG13 0.01 0.06 -0.15 -0.04 0.97 0.85 3mbdA1 VAL 85 HG23 0.01 0.03 -0.11 -0.04 0.95 0.83 3mbdA1 PRO 86 HA 0.03 0.21 0.60 -0.51 4.44 4.76 3mbdA1 PRO 86 HB2 0.02 -0.15 0.12 -0.04 2.28 2.23 3mbdA1 PRO 86 HB3 0.04 0.15 0.13 -0.04 2.02 2.29 3mbdA1 PRO 86 HG2 0.02 0.05 0.10 -0.04 2.03 2.17 3mbdA1 PRO 86 HG3 0.03 0.10 0.09 -0.04 2.03 2.21 3mbdA1 PRO 86 HD2 0.02 0.06 0.23 -0.04 3.68 3.94 3mbdA1 PRO 86 HD3 0.02 0.33 0.27 -0.04 3.65 4.22 3mbdA1 LEU 87 H 0.03 0.73 0.36 -0.55 8.37 8.94 3mbdA1 LEU 87 HA 0.08 0.02 0.37 -0.75 4.35 4.07 3mbdA1 LEU 87 HB2 0.07 0.16 0.08 -0.04 1.64 1.90 3mbdA1 LEU 87 HB3 0.27 -0.03 -0.05 -0.04 1.64 1.79 3mbdA1 LEU 87 HG 0.01 0.03 -0.46 -0.04 1.64 1.19 3mbdA1 LEU 87 HD13 -0.09 -0.00 -0.10 -0.04 0.93 0.70 3mbdA1 LEU 87 HD23 -0.02 0.00 -0.19 -0.04 0.89 0.64 3mbdA1 THR 88 H -0.01 0.19 -0.19 -0.55 8.28 7.72 3mbdA1 THR 88 HA -0.15 0.07 0.36 -0.75 4.39 3.92 3mbdA1 THR 88 HB -0.03 0.05 -0.01 -0.04 4.32 4.29 3mbdA1 THR 88 HG23 -0.24 0.02 0.01 -0.04 1.22 0.97 3mbdA1 GLU 89 H 0.01 0.28 -0.43 -0.55 8.60 7.91 3mbdA1 GLU 89 HA -0.00 0.05 0.41 -0.75 4.29 3.99 3mbdA1 GLU 89 HB2 0.01 0.20 0.06 -0.04 2.09 2.32 3mbdA1 GLU 89 HB3 0.01 -0.02 -0.01 -0.04 1.99 1.93 3mbdA1 GLU 89 HG2 0.02 -0.06 0.01 -0.04 2.34 2.27 3mbdA1 GLU 89 HG3 0.01 0.01 0.04 -0.04 2.34 2.36 3mbdA1 LEU 90 H 0.02 0.32 -0.28 -0.55 8.37 7.88 3mbdA1 LEU 90 HA 0.01 0.01 0.33 -0.75 4.35 3.95 3mbdA1 LEU 90 HB2 0.10 0.16 0.06 -0.04 1.64 1.91 3mbdA1 LEU 90 HB3 0.06 0.10 -0.11 -0.04 1.64 1.65 3mbdA1 LEU 90 HG 0.04 0.04 -0.02 -0.04 1.64 1.66 3mbdA1 LEU 90 HD13 0.06 -0.03 -0.05 -0.04 0.93 0.87 3mbdA1 LEU 90 HD23 0.02 -0.02 -0.05 -0.04 0.89 0.79 3mbdA1 LEU 91 H -0.07 0.24 -0.36 -0.55 8.37 7.64 3mbdA1 LEU 91 HA -0.08 0.08 0.36 -0.75 4.35 3.95 3mbdA1 LEU 91 HB2 -0.19 0.09 0.09 -0.04 1.64 1.59 3mbdA1 LEU 91 HB3 -0.17 0.07 -0.09 -0.04 1.64 1.41 3mbdA1 LEU 91 HG -0.38 0.02 -0.02 -0.04 1.64 1.22 3mbdA1 LEU 91 HD13 -0.98 -0.03 -0.09 -0.04 0.93 -0.21 3mbdA1 LEU 91 HD23 -0.32 0.01 -0.09 -0.04 0.89 0.45 3mbdA1 LYS 92 H -0.05 0.50 0.02 -0.55 8.42 8.34 3mbdA1 LYS 92 HA -0.02 0.13 0.40 -0.75 4.32 4.07 3mbdA1 LYS 92 HB2 -0.01 0.11 0.13 -0.04 1.87 2.06 3mbdA1 LYS 92 HB3 -0.01 -0.02 0.06 -0.04 1.79 1.79 3mbdA1 LYS 92 HG2 0.00 -0.02 -0.03 -0.04 1.46 1.37 3mbdA1 LYS 92 HG3 0.00 0.06 0.04 -0.04 1.46 1.53 3mbdA1 LYS 92 HD2 0.02 0.02 -0.01 -0.04 1.69 1.68 3mbdA1 LYS 92 HD3 0.01 -0.07 -0.06 -0.04 1.68 1.52 3mbdA1 LYS 92 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.91 3mbdA1 LYS 92 HE3 0.02 0.04 -0.02 -0.04 2.99 2.99 3mbdA1 LYS 93 H -0.01 0.59 -0.13 -0.55 8.42 8.31 3mbdA1 LYS 93 HA -0.01 0.01 0.43 -0.75 4.32 4.00 3mbdA1 LYS 93 HB2 -0.00 0.14 0.10 -0.04 1.87 2.07 3mbdA1 LYS 93 HB3 -0.00 -0.06 0.02 -0.04 1.79 1.70 3mbdA1 LYS 93 HG2 -0.00 -0.04 0.04 -0.04 1.46 1.41 3mbdA1 LYS 93 HG3 -0.00 0.03 0.06 -0.04 1.46 1.51 3mbdA1 LYS 93 HD2 0.00 0.01 -0.07 -0.04 1.69 1.59 3mbdA1 LYS 93 HD3 0.00 -0.04 -0.02 -0.04 1.68 1.59 3mbdA1 LYS 93 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 3mbdA1 LYS 93 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.90 3mbdA1 LYS 94 H -0.02 0.29 -0.47 -0.55 8.42 7.66 3mbdA1 LYS 94 HA -0.02 0.02 0.55 -0.75 4.32 4.13 3mbdA1 LYS 94 HB2 -0.03 0.13 0.17 -0.04 1.87 2.10 3mbdA1 LYS 94 HB3 -0.02 -0.11 0.13 -0.04 1.79 1.75 3mbdA1 LYS 94 HG2 -0.01 -0.13 0.03 -0.04 1.46 1.31 3mbdA1 LYS 94 HG3 -0.01 0.11 0.04 -0.04 1.46 1.56 3mbdA1 LYS 94 HD2 -0.00 0.11 -0.00 -0.04 1.69 1.76 3mbdA1 LYS 94 HD3 -0.00 -0.18 0.02 -0.04 1.68 1.48 3mbdA1 LYS 94 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.89 3mbdA1 LYS 94 HE3 0.02 0.17 -0.08 -0.04 2.99 3.06 3mbdA1 GLY 95 H -0.02 0.47 -0.41 -0.55 8.43 7.93 3mbdA1 GLY 95 HA2 -0.01 0.01 0.29 -0.51 4.01 3.79 3mbdA1 GLY 95 HA3 -0.02 0.01 0.52 -0.51 4.01 4.02 3mbdA1 ILE 96 H -0.03 0.37 -0.15 -0.55 8.25 7.89 3mbdA1 ILE 96 HA -0.02 0.24 0.57 -0.75 4.18 4.21 3mbdA1 ILE 96 HB -0.07 -0.10 -0.02 -0.04 1.89 1.66 3mbdA1 ILE 96 HG12 -0.02 0.32 -0.07 -0.04 1.49 1.67 3mbdA1 ILE 96 HG13 -0.03 0.02 -0.22 -0.04 1.21 0.94 3mbdA1 ILE 96 HG23 -0.04 0.02 -0.40 -0.04 0.93 0.46 3mbdA1 ILE 96 HD13 -0.03 -0.08 -0.11 -0.04 0.88 0.62 3mbdA1 GLU 97 H 0.00 0.62 0.24 -0.55 8.60 8.92 3mbdA1 GLU 97 HA 0.07 0.07 0.51 -0.75 4.29 4.19 3mbdA1 GLU 97 HB2 0.06 -0.05 0.15 -0.04 2.09 2.21 3mbdA1 GLU 97 HB3 0.26 -0.07 -0.01 -0.04 1.99 2.14 3mbdA1 GLU 97 HG2 -0.02 0.20 0.10 -0.04 2.34 2.57 3mbdA1 GLU 97 HG3 -0.05 -0.01 -0.00 -0.04 2.34 2.23 3mbdA1 ILE 98 H 0.10 0.24 0.23 -0.55 8.25 8.27 3mbdA1 ILE 98 HA -0.07 0.12 0.85 -0.75 4.18 4.32 3mbdA1 ILE 98 HB 0.04 0.18 0.10 -0.04 1.89 2.17 3mbdA1 ILE 98 HG12 -0.17 -0.07 -0.06 -0.04 1.49 1.16 3mbdA1 ILE 98 HG13 -0.04 0.17 -0.17 -0.04 1.21 1.13 3mbdA1 ILE 98 HG23 -0.01 -0.04 -0.18 -0.04 0.93 0.66 3mbdA1 ILE 98 HD13 -0.04 0.02 -0.01 -0.04 0.88 0.81 3mbdA1 GLY 99 H -0.37 0.68 0.38 -0.55 8.43 8.57 3mbdA1 GLY 99 HA2 -0.88 0.34 1.00 -0.51 4.01 3.96 3mbdA1 GLY 99 HA3 -1.80 -0.06 0.14 -0.51 4.01 1.78 3mbdA1 ILE 100 H -0.33 0.56 0.33 -0.55 8.25 8.26 3mbdA1 ILE 100 HA -0.08 0.19 0.94 -0.75 4.18 4.48 3mbdA1 ILE 100 HB -0.62 0.03 -0.08 -0.04 1.89 1.17 3mbdA1 ILE 100 HG12 -1.97 0.01 -0.11 -0.04 1.49 -0.62 3mbdA1 ILE 100 HG13 -0.52 0.01 -0.46 -0.04 1.21 0.19 3mbdA1 ILE 100 HG23 -0.36 0.04 0.03 -0.04 0.93 0.60 3mbdA1 ILE 100 HD13 -0.42 -0.02 -0.03 -0.04 0.88 0.37 3mbdA1 LYS 101 H -0.08 0.54 0.22 -0.55 8.42 8.54 3mbdA1 LYS 101 HA -0.05 0.08 0.94 -0.75 4.32 4.53 3mbdA1 LYS 101 HB2 -0.05 -0.07 0.03 -0.04 1.87 1.74 3mbdA1 LYS 101 HB3 -0.07 -0.01 0.21 -0.04 1.79 1.88 3mbdA1 LYS 101 HG2 -0.15 0.01 0.06 -0.04 1.46 1.33 3mbdA1 LYS 101 HG3 -0.09 -0.09 -0.05 -0.04 1.46 1.19 3mbdA1 LYS 101 HD2 -0.13 0.09 -0.15 -0.04 1.69 1.46 3mbdA1 LYS 101 HD3 -0.20 -0.06 -0.04 -0.04 1.68 1.34 3mbdA1 LYS 101 HE2 -0.05 0.10 0.07 -0.04 2.99 3.06 3mbdA1 LYS 101 HE3 -0.09 -0.09 0.02 -0.04 2.99 2.80 3mbdA1 LEU 102 H -0.04 0.58 0.42 -0.55 8.37 8.78 3mbdA1 LEU 102 HA -0.07 0.19 0.85 -0.75 4.35 4.56 3mbdA1 LEU 102 HB2 0.34 0.02 0.04 -0.04 1.64 2.01 3mbdA1 LEU 102 HB3 0.28 -0.03 0.05 -0.04 1.64 1.89 3mbdA1 LEU 102 HG -0.05 0.04 -0.30 -0.04 1.64 1.28 3mbdA1 LEU 102 HD13 0.16 0.02 -0.09 -0.04 0.93 0.98 3mbdA1 LEU 102 HD23 -0.08 0.02 -0.12 -0.04 0.89 0.67 3mbdA1 ASP 103 H -0.45 0.01 0.23 -0.55 8.40 7.65 3mbdA1 ASP 103 HA -1.87 0.18 0.65 -0.75 4.63 2.84 3mbdA1 ASP 103 HB2 -1.53 0.09 0.25 -0.04 2.71 1.48 3mbdA1 ASP 103 HB3 -2.19 -0.05 0.22 -0.04 2.70 0.64 3mbdA1 LYS 104 H -0.61 0.73 0.37 -0.55 8.42 8.36 3mbdA1 LYS 104 HA -0.20 0.14 0.79 -0.75 4.32 4.30 3mbdA1 LYS 104 HB2 -0.14 -0.01 -0.06 -0.04 1.87 1.62 3mbdA1 LYS 104 HB3 -0.10 -0.04 0.16 -0.04 1.79 1.77 3mbdA1 LYS 104 HG2 -0.09 0.04 -0.03 -0.04 1.46 1.34 3mbdA1 LYS 104 HG3 -0.12 0.10 -0.03 -0.04 1.46 1.37 3mbdA1 LYS 104 HD2 -0.01 -0.11 -0.01 -0.04 1.69 1.52 3mbdA1 LYS 104 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.61 3mbdA1 LYS 104 HE2 0.01 0.06 -0.01 -0.04 2.99 3.01 3mbdA1 LYS 104 HE3 0.04 0.03 0.02 -0.04 2.99 3.03 3mbdA1 GLY 105 H -0.37 0.03 -0.18 -0.55 8.43 7.35 3mbdA1 GLY 105 HA2 -0.19 -0.02 0.32 -0.51 4.01 3.61 3mbdA1 GLY 105 HA3 -0.14 0.13 0.55 -0.51 4.01 4.04 3mbdA1 LEU 106 H -0.09 0.17 0.24 -0.55 8.37 8.15 3mbdA1 LEU 106 HA -0.08 0.27 0.92 -0.75 4.35 4.71 3mbdA1 LEU 106 HB2 -0.05 -0.04 -0.00 -0.04 1.64 1.51 3mbdA1 LEU 106 HB3 -0.04 0.07 0.02 -0.04 1.64 1.65 3mbdA1 LEU 106 HG -0.12 -0.13 -0.12 -0.04 1.64 1.23 3mbdA1 LEU 106 HD13 -0.08 0.00 -0.10 -0.04 0.93 0.71 3mbdA1 LEU 106 HD23 -0.13 0.02 -0.24 -0.04 0.89 0.50 3mbdA1 ILE 107 H -0.01 0.64 0.39 -0.55 8.25 8.71 3mbdA1 ILE 107 HA -0.01 0.15 0.72 -0.75 4.18 4.29 3mbdA1 ILE 107 HB 0.01 -0.02 0.15 -0.04 1.89 1.99 3mbdA1 ILE 107 HG12 0.02 -0.02 -0.11 -0.04 1.49 1.33 3mbdA1 ILE 107 HG13 0.05 0.04 -0.22 -0.04 1.21 1.04 3mbdA1 ILE 107 HG23 -0.01 -0.00 -0.13 -0.04 0.93 0.75 3mbdA1 ILE 107 HD13 0.04 -0.00 -0.04 -0.04 0.88 0.83 3mbdA1 ASP 108 H 0.01 0.11 0.15 -0.55 8.40 8.12 3mbdA1 ASP 108 HA 0.03 0.19 0.52 -0.75 4.63 4.62 3mbdA1 ASP 108 HB2 0.01 -0.03 0.11 -0.04 2.71 2.76 3mbdA1 ASP 108 HB3 -0.00 0.06 -0.05 -0.04 2.70 2.67 3mbdA1 TYR 109 H 0.11 0.65 0.09 -0.55 8.29 8.59 3mbdA1 TYR 109 HA -0.00 0.11 0.71 -0.75 4.56 4.62 3mbdA1 TYR 109 HB2 -0.00 0.04 -0.34 -0.04 3.06 2.71 3mbdA1 TYR 109 HB3 0.01 -0.09 -0.40 -0.04 2.98 2.46 3mbdA1 TYR 109 HD2 0.02 -0.00 -0.14 -0.04 7.15 6.99 3mbdA1 TYR 109 HE2 0.01 -0.06 -0.16 -0.04 6.85 6.60 3mbdA1 LYS 110 H -0.39 0.16 0.06 -0.55 8.42 7.69 3mbdA1 LYS 110 HA -0.22 0.08 0.30 -0.75 4.32 3.72 3mbdA1 LYS 110 HB2 -0.13 0.12 -0.23 -0.04 1.87 1.58 3mbdA1 LYS 110 HB3 -0.12 -0.09 0.20 -0.04 1.79 1.74 3mbdA1 LYS 110 HG2 -0.35 0.07 0.03 -0.04 1.46 1.18 3mbdA1 LYS 110 HG3 -1.23 -0.02 -0.11 -0.04 1.46 0.05 3mbdA1 LYS 110 HD2 -0.09 0.00 -0.04 -0.04 1.69 1.51 3mbdA1 LYS 110 HD3 0.03 -0.06 -0.06 -0.04 1.68 1.55 3mbdA1 LYS 110 HE2 -0.04 0.02 0.05 -0.04 2.99 2.97 3mbdA1 LYS 110 HE3 -0.08 0.07 0.03 -0.04 2.99 2.97 3mbdA1 GLU 111 H -0.05 0.14 0.16 -0.55 8.60 8.31 3mbdA1 GLU 111 HA -0.05 0.17 0.84 -0.75 4.29 4.49 3mbdA1 LYS 112 H -0.04 0.23 0.11 -0.55 8.42 8.16 3mbdA1 LYS 112 HA -0.08 0.03 0.30 -0.75 4.32 3.81 3mbdA1 GLU 113 H 0.05 0.27 -0.30 -0.55 8.60 8.08 3mbdA1 GLU 113 HA 0.16 0.15 0.92 -0.75 4.29 4.77 3mbdA1 GLU 113 HB2 0.26 0.13 -0.02 -0.04 2.09 2.41 3mbdA1 GLU 113 HB3 0.22 -0.04 0.18 -0.04 1.99 2.31 3mbdA1 GLU 113 HG2 0.22 0.07 -0.08 -0.04 2.34 2.52 3mbdA1 GLU 113 HG3 0.15 0.13 -0.28 -0.04 2.34 2.30 3mbdA1 LYS 114 H 0.12 0.26 0.27 -0.55 8.42 8.52 3mbdA1 LYS 114 HA 0.07 0.27 0.96 -0.75 4.32 4.87 3mbdA1 LYS 114 HB2 0.02 0.06 0.06 -0.04 1.87 1.98 3mbdA1 LYS 114 HB3 0.00 0.04 0.04 -0.04 1.79 1.83 3mbdA1 LYS 114 HG2 0.12 -0.08 -0.45 -0.04 1.46 1.01 3mbdA1 LYS 114 HG3 0.22 -0.04 -0.14 -0.04 1.46 1.46 3mbdA1 LYS 114 HD2 0.01 -0.04 -0.25 -0.04 1.69 1.37 3mbdA1 LYS 114 HD3 0.01 0.14 -0.20 -0.04 1.68 1.60 3mbdA1 LYS 114 HE2 -0.17 0.02 -0.22 -0.04 2.99 2.58 3mbdA1 LYS 114 HE3 0.03 -0.03 -0.15 -0.04 2.99 2.80 3mbdA1 ILE 115 H 0.01 0.55 0.25 -0.55 8.25 8.51 3mbdA1 ILE 115 HA -0.16 0.12 0.56 -0.75 4.18 3.96 3mbdA1 ILE 115 HB -0.09 0.10 0.10 -0.04 1.89 1.96 3mbdA1 ILE 115 HG12 0.06 0.03 -0.09 -0.04 1.49 1.45 3mbdA1 ILE 115 HG13 0.01 -0.05 -0.17 -0.04 1.21 0.96 3mbdA1 ILE 115 HG23 -0.54 -0.02 -0.04 -0.04 0.93 0.30 3mbdA1 ILE 115 HD13 0.03 0.01 -0.05 -0.04 0.88 0.83 3mbdA1 SER 116 H -0.00 0.12 0.17 -0.55 8.46 8.20 3mbdA1 SER 116 HA -0.07 0.26 0.97 -0.75 4.49 4.89 3mbdA1 SER 116 HB2 -0.18 -0.01 0.14 -0.04 3.95 3.86 3mbdA1 SER 116 HB3 -0.08 0.10 0.23 -0.04 3.93 4.14 3mbdA1 VAL 117 H -0.15 0.54 0.26 -0.55 8.24 8.34 3mbdA1 VAL 117 HA 0.20 0.15 0.93 -0.75 4.13 4.65 3mbdA1 VAL 117 HB 0.04 -0.09 0.03 -0.04 2.12 2.06 3mbdA1 VAL 117 HG13 0.03 0.02 -0.27 -0.04 0.97 0.70 3mbdA1 VAL 117 HG23 -0.06 0.04 -0.28 -0.04 0.95 0.60 3mbdA1 GLY 118 H 0.19 0.02 0.20 -0.55 8.43 8.30 3mbdA1 GLY 118 HA2 0.09 0.04 0.30 -0.51 4.01 3.92 3mbdA1 GLY 118 HA3 0.06 0.27 0.89 -0.51 4.01 4.72 3mbdA1 LEU 119 H 0.27 0.04 0.15 -0.55 8.37 8.29 3mbdA1 LEU 119 HA 0.20 0.16 0.21 -0.75 4.35 4.17 3mbdA1 LEU 119 HB2 0.07 -0.02 0.08 -0.04 1.64 1.72 3mbdA1 LEU 119 HB3 0.01 0.09 0.01 -0.04 1.64 1.70 3mbdA1 LEU 119 HG 0.05 -0.09 -0.03 -0.04 1.64 1.53 3mbdA1 LEU 119 HD13 -0.07 0.01 0.01 -0.04 0.93 0.85 3mbdA1 LEU 119 HD23 -0.45 0.05 -0.10 -0.04 0.89 0.35 3mbdA1 GLU 120 H 0.11 -0.00 -0.20 -0.55 8.60 7.95 3mbdA1 GLU 120 HA 0.05 0.14 0.23 -0.75 4.29 3.95 3mbdA1 GLU 120 HB2 0.05 -0.03 0.03 -0.04 2.09 2.10 3mbdA1 GLU 120 HB3 0.04 0.08 0.02 -0.04 1.99 2.09 3mbdA1 GLU 120 HG2 0.04 0.07 0.02 -0.04 2.34 2.43 3mbdA1 GLU 120 HG3 0.04 0.05 0.02 -0.04 2.34 2.41 3mbdA1 ASP 121 H 0.09 0.12 -0.22 -0.55 8.40 7.84 3mbdA1 ASP 121 HA 0.05 0.23 0.87 -0.75 4.63 5.03 3mbdA1 ASP 121 HB2 0.04 -0.01 0.16 -0.04 2.71 2.86 3mbdA1 ASP 121 HB3 0.04 0.03 0.00 -0.04 2.70 2.73 3mbdA1 LEU 122 H 0.10 0.42 -0.33 -0.55 8.37 8.02 3mbdA1 LEU 122 HA 0.16 0.07 0.29 -0.75 4.35 4.13 3mbdA1 LEU 122 HB2 0.26 0.06 0.08 -0.04 1.64 2.01 3mbdA1 LEU 122 HB3 0.10 0.10 0.14 -0.04 1.64 1.94 3mbdA1 LEU 122 HG 0.12 0.04 -0.29 -0.04 1.64 1.47 3mbdA1 LEU 122 HD13 0.37 -0.00 -0.03 -0.04 0.93 1.23 3mbdA1 LEU 122 HD23 0.08 0.01 -0.04 -0.04 0.89 0.90 3mbdA1 ASP 123 H 0.05 0.14 -0.17 -0.55 8.40 7.87 3mbdA1 ASP 123 HA 0.04 0.16 0.30 -0.75 4.63 4.37 3mbdA1 ASP 123 HB2 0.02 0.02 0.05 -0.04 2.71 2.77 3mbdA1 ASP 123 HB3 0.02 -0.05 0.02 -0.04 2.70 2.66 3mbdA1 LEU 124 H 0.04 0.04 -0.23 -0.55 8.37 7.67 3mbdA1 LEU 124 HA 0.02 0.08 0.44 -0.75 4.35 4.13 3mbdA1 LEU 124 HB2 0.03 0.07 0.12 -0.04 1.64 1.81 3mbdA1 LEU 124 HB3 0.01 -0.01 -0.01 -0.04 1.64 1.59 3mbdA1 LEU 124 HG 0.02 -0.03 0.03 -0.04 1.64 1.62 3mbdA1 LEU 124 HD13 0.02 -0.01 0.04 -0.04 0.93 0.94 3mbdA1 LEU 124 HD23 0.00 0.01 0.01 -0.04 0.89 0.87 3mbdA1 ARG 125 H 0.07 0.52 -0.18 -0.55 8.46 8.32 3mbdA1 ARG 125 HA 0.04 -0.06 0.38 -0.75 4.34 3.95 3mbdA1 ARG 125 HB2 0.14 0.11 0.14 -0.04 1.90 2.24 3mbdA1 ARG 125 HB3 0.23 -0.04 0.02 -0.04 1.80 1.97 3mbdA1 ARG 125 HG2 0.06 -0.07 0.01 -0.04 1.67 1.62 3mbdA1 ARG 125 HG3 0.07 0.12 0.04 -0.04 1.67 1.86 3mbdA1 ARG 125 HD2 0.11 -0.01 -0.01 -0.04 3.22 3.27 3mbdA1 ARG 125 HD3 0.06 -0.08 -0.02 -0.04 3.22 3.14 3mbdA1 CYS 126 H 0.10 0.61 -0.10 -0.55 8.50 8.57 3mbdA1 CYS 126 HA 0.15 -0.02 0.34 -0.75 4.58 4.30 3mbdA1 CYS 126 HB2 0.06 0.11 0.10 -0.04 2.97 3.19 3mbdA1 CYS 126 HB3 0.05 0.07 -0.03 -0.04 2.97 3.03 3mbdA1 LYS 127 H 0.04 0.30 -0.45 -0.55 8.42 7.75 3mbdA1 LYS 127 HA 0.02 0.19 0.58 -0.75 4.32 4.36 3mbdA1 LYS 127 HB2 0.01 0.07 0.11 -0.04 1.87 2.02 3mbdA1 LYS 127 HB3 -0.00 -0.11 0.12 -0.04 1.79 1.76 3mbdA1 LYS 127 HG2 0.01 0.02 -0.00 -0.04 1.46 1.45 3mbdA1 LYS 127 HG3 0.02 0.09 -0.02 -0.04 1.46 1.51 3mbdA1 LYS 127 HD2 0.01 -0.04 -0.10 -0.04 1.69 1.52 3mbdA1 LYS 127 HD3 0.00 -0.08 -0.01 -0.04 1.68 1.56 3mbdA1 LYS 127 HE2 0.00 -0.08 -0.05 -0.04 2.99 2.83 3mbdA1 LYS 127 HE3 0.01 0.02 -0.02 -0.04 2.99 2.95 3mbdA1 SER 128 H -0.03 0.51 -0.38 -0.55 8.46 8.02 3mbdA1 SER 128 HA -0.13 0.00 0.34 -0.75 4.49 3.95 3mbdA1 SER 128 HB2 -0.69 -0.02 0.07 -0.04 3.95 3.26 3mbdA1 SER 128 HB3 -0.48 0.00 0.05 -0.04 3.93 3.46 3mbdA1 SER 129 H -0.12 0.12 0.20 -0.55 8.46 8.12 3mbdA1 SER 129 HA -0.06 0.21 0.45 -0.75 4.49 4.33 3mbdA1 SER 129 HB2 -0.04 0.03 0.07 -0.04 3.95 3.97 3mbdA1 SER 129 HB3 -0.05 0.07 0.15 -0.04 3.93 4.06 3mbdA1 ALA 130 H -0.26 0.01 -0.16 -0.55 8.40 7.44 3mbdA1 ALA 130 HA -0.09 0.08 0.41 -0.75 4.34 3.98 3mbdA1 ALA 130 HB3 -0.55 -0.00 0.01 -0.04 1.41 0.82 3mbdA1 PHE 131 H -0.41 0.32 -0.44 -0.55 8.34 7.25 3mbdA1 PHE 131 HA -0.50 0.09 0.70 -0.75 4.62 4.16 3mbdA1 PHE 131 HB2 -0.18 0.25 0.02 -0.04 3.15 3.21 3mbdA1 PHE 131 HB3 -0.32 -0.03 0.12 -0.04 3.06 2.79 3mbdA1 PHE 131 HD2 -0.84 0.17 -0.20 -0.04 7.28 6.38 3mbdA1 PHE 131 HE2 -0.22 -0.01 -0.04 -0.04 7.38 7.06 3mbdA1 PHE 131 HZ -0.11 -0.08 -0.01 -0.04 7.32 7.08 3mbdA1 LYS 132 H 0.01 0.44 -0.34 -0.55 8.42 7.98 3mbdA1 LYS 132 HA 0.04 0.16 0.25 -0.75 4.32 4.01 3mbdA1 LYS 132 HB2 0.02 -0.02 0.09 -0.04 1.87 1.92 3mbdA1 LYS 132 HB3 0.00 -0.00 0.16 -0.04 1.79 1.91 3mbdA1 LYS 132 HG2 0.04 0.10 0.07 -0.04 1.46 1.63 3mbdA1 LYS 132 HG3 0.05 -0.00 -0.21 -0.04 1.46 1.25 3mbdA1 LYS 132 HD2 0.02 -0.02 -0.03 -0.04 1.69 1.62 3mbdA1 LYS 132 HD3 0.01 -0.03 0.04 -0.04 1.68 1.65 3mbdA1 LYS 132 HE2 0.03 -0.03 -0.02 -0.04 2.99 2.94 3mbdA1 LYS 132 HE3 0.02 -0.06 -0.00 -0.04 2.99 2.91 3mbdA1 ASP 133 H 0.14 0.03 -0.32 -0.55 8.40 7.70 3mbdA1 ASP 133 HA 0.07 0.17 0.67 -0.75 4.63 4.78 3mbdA1 ASP 133 HB2 0.17 -0.04 -0.02 -0.04 2.71 2.78 3mbdA1 ASP 133 HB3 0.08 -0.01 0.07 -0.04 2.70 2.80 3mbdA1 ALA 134 H 0.12 0.45 -0.27 -0.55 8.40 8.15 3mbdA1 ALA 134 HA 0.07 0.05 0.57 -0.75 4.34 4.28 3mbdA1 ALA 134 HB3 0.00 0.00 0.04 -0.04 1.41 1.41 3mbdA1 THR 135 H 0.07 0.44 0.43 -0.55 8.28 8.67 3mbdA1 THR 135 HA 0.06 0.33 0.99 -0.75 4.39 5.02 3mbdA1 THR 135 HB 0.09 -0.03 0.18 -0.04 4.32 4.51 3mbdA1 THR 135 HG23 0.05 0.04 -0.08 -0.04 1.22 1.19 3mbdA1 PHE 136 H -0.04 0.25 0.33 -0.55 8.34 8.33 3mbdA1 PHE 136 HA 0.00 0.13 0.59 -0.75 4.62 4.59 3mbdA1 PHE 136 HB2 0.00 0.17 0.17 -0.04 3.15 3.46 3mbdA1 PHE 136 HB3 -0.01 0.08 -0.15 -0.04 3.06 2.93 3mbdA1 PHE 136 HD2 0.00 0.06 -0.25 -0.04 7.28 7.04 3mbdA1 PHE 136 HE2 -0.03 -0.02 -0.52 -0.04 7.38 6.78 3mbdA1 PHE 136 HZ -0.04 -0.12 -0.58 -0.04 7.32 6.53 3mbdA1 ALA 137 H 0.24 0.66 0.34 -0.55 8.40 9.09 3mbdA1 ALA 137 HA -0.09 0.03 0.92 -0.75 4.34 4.45 3mbdA1 ALA 137 HB3 0.14 0.01 -0.05 -0.04 1.41 1.47 3mbdA1 LYS 138 H 0.09 0.53 0.41 -0.55 8.42 8.89 3mbdA1 LYS 138 HA 0.22 0.37 0.91 -0.75 4.32 5.07 3mbdA1 LYS 138 HB2 0.10 0.03 -0.22 -0.04 1.87 1.74 3mbdA1 LYS 138 HB3 0.02 -0.14 -0.03 -0.04 1.79 1.60 3mbdA1 LYS 138 HG2 0.06 0.02 -0.09 -0.04 1.46 1.41 3mbdA1 LYS 138 HG3 0.10 0.07 -0.09 -0.04 1.46 1.49 3mbdA1 LYS 138 HD2 0.04 0.02 -0.16 -0.04 1.69 1.54 3mbdA1 LYS 138 HD3 0.04 -0.05 -0.16 -0.04 1.68 1.47 3mbdA1 LYS 138 HE2 -0.04 -0.04 -0.21 -0.04 2.99 2.65 3mbdA1 LYS 138 HE3 -0.03 -0.01 -0.32 -0.04 2.99 2.59 3mbdA1 TRP 139 H 0.06 0.60 0.24 -0.55 7.97 8.32 3mbdA1 TRP 139 HA -0.30 -0.08 0.80 -0.75 4.62 4.28 3mbdA1 TRP 139 HB2 -1.66 0.06 -0.13 -0.04 3.23 1.46 3mbdA1 TRP 139 HB3 -1.13 0.08 0.11 -0.04 3.23 2.24 3mbdA1 TRP 139 HD1 -0.24 -0.06 -0.55 -0.04 7.22 6.32 3mbdA1 TRP 139 HE1 -0.15 -0.05 -0.21 -0.04 10.20 9.76 3mbdA1 TRP 139 HE3 -0.27 0.03 -0.23 -0.04 7.59 7.08 3mbdA1 TRP 139 HZ2 -0.07 -0.06 -0.46 -0.04 7.44 6.82 3mbdA1 TRP 139 HZ3 0.03 0.14 -0.25 -0.04 7.13 7.01 3mbdA1 TRP 139 HH2 -0.01 -0.30 -0.59 -0.04 7.19 6.25 3mbdA1 ARG 140 H -0.34 0.10 0.16 -0.55 8.46 7.82 3mbdA1 ARG 140 HA 0.01 0.29 1.06 -0.75 4.34 4.95 3mbdA1 ARG 140 HB2 -0.08 -0.03 -0.02 -0.04 1.90 1.73 3mbdA1 ARG 140 HB3 -0.18 -0.08 0.10 -0.04 1.80 1.60 3mbdA1 ARG 140 HG2 -0.11 -0.01 -0.43 -0.04 1.67 1.08 3mbdA1 ARG 140 HG3 -0.04 0.12 0.02 -0.04 1.67 1.72 3mbdA1 ARG 140 HD2 -0.05 -0.04 -0.08 -0.04 3.22 3.02 3mbdA1 ARG 140 HD3 -0.11 -0.06 -0.10 -0.04 3.22 2.91 3mbdA1 SER 141 H 0.02 0.59 0.33 -0.55 8.46 8.86 3mbdA1 SER 141 HA -0.13 0.09 0.66 -0.75 4.49 4.35 3mbdA1 SER 141 HB2 -0.11 0.05 0.06 -0.04 3.95 3.92 3mbdA1 SER 141 HB3 -0.42 0.02 0.03 -0.04 3.93 3.52 3mbdA1 LEU 142 H -0.31 0.21 0.05 -0.55 8.37 7.78 3mbdA1 LEU 142 HA -0.18 0.30 0.87 -0.75 4.35 4.60 3mbdA1 LEU 142 HB2 -0.23 -0.02 -0.22 -0.04 1.64 1.13 3mbdA1 LEU 142 HB3 -0.21 -0.03 -0.01 -0.04 1.64 1.35 3mbdA1 LEU 142 HG -0.62 -0.00 -0.34 -0.04 1.64 0.64 3mbdA1 LEU 142 HD13 -0.27 0.02 -0.11 -0.04 0.93 0.53 3mbdA1 LEU 142 HD23 -0.85 -0.01 -0.11 -0.04 0.89 -0.12 3mbdA1 PHE 143 H 0.08 0.68 0.23 -0.55 8.34 8.77 3mbdA1 PHE 143 HA 0.07 0.09 0.89 -0.75 4.62 4.92 3mbdA1 PHE 143 HB2 0.14 0.02 0.17 -0.04 3.15 3.43 3mbdA1 PHE 143 HB3 0.06 0.06 0.00 -0.04 3.06 3.15 3mbdA1 PHE 143 HD2 0.02 0.05 -0.22 -0.04 7.28 7.08 3mbdA1 PHE 143 HE2 -0.03 0.02 -0.23 -0.04 7.38 7.10 3mbdA1 PHE 143 HZ -0.05 0.02 -0.04 -0.04 7.32 7.21 3mbdA1 TYR 144 H 0.36 0.14 0.14 -0.55 8.29 8.38 3mbdA1 TYR 144 HA 0.26 0.08 0.69 -0.75 4.56 4.83 3mbdA1 TYR 144 HB2 0.16 0.01 0.16 -0.04 3.06 3.35 3mbdA1 TYR 144 HB3 -0.03 0.06 -0.02 -0.04 2.98 2.95 3mbdA1 TYR 144 HD2 0.11 0.01 0.01 -0.04 7.15 7.24 3mbdA1 TYR 144 HE2 0.12 -0.02 -0.07 -0.04 6.85 6.84 3mbdA1 PHE 145 H 0.17 0.21 0.15 -0.55 8.34 8.32 3mbdA1 PHE 145 HA -0.04 0.29 0.68 -0.75 4.62 4.80 3mbdA1 PHE 145 HB2 -0.12 -0.05 0.05 -0.04 3.15 2.99 3mbdA1 PHE 145 HB3 -0.07 0.00 -0.13 -0.04 3.06 2.83 3mbdA1 PHE 145 HD2 -0.22 -0.05 -0.28 -0.04 7.28 6.68 3mbdA1 PHE 145 HE2 -0.18 -0.04 -0.14 -0.04 7.38 6.98 3mbdA1 PHE 145 HZ -0.20 -0.02 -0.07 -0.04 7.32 6.99 3mbdA1 TYR 146 H 0.09 0.56 0.16 -0.55 8.29 8.55 3mbdA1 TYR 146 HA 0.17 0.11 0.54 -0.75 4.56 4.63 3mbdA1 TYR 146 HB2 0.08 -0.03 -0.12 -0.04 3.06 2.94 3mbdA1 TYR 146 HB3 0.09 -0.10 0.16 -0.04 2.98 3.08 3mbdA1 TYR 146 HD2 0.12 -0.02 -0.07 -0.04 7.15 7.13 3mbdA1 TYR 146 HE2 0.08 0.10 0.01 -0.04 6.85 6.99 3mbdA1 ASP 147 H 0.22 0.12 0.13 -0.55 8.40 8.33 3mbdA1 ASP 147 HA 0.12 0.07 0.18 -0.75 4.63 4.25 3mbdA1 ASP 147 HB2 0.08 -0.03 0.19 -0.04 2.71 2.91 3mbdA1 ASP 147 HB3 0.06 0.06 0.06 -0.04 2.70 2.83 3mbdA1 GLY 148 H 0.07 0.05 -0.02 -0.55 8.43 7.99 3mbdA1 GLY 148 HA2 0.02 0.27 0.89 -0.51 4.01 4.68 3mbdA1 GLY 148 HA3 0.03 -0.04 0.37 -0.51 4.01 3.86 3mbdA1 ILE 149 H 0.02 0.73 -0.36 -0.55 8.25 8.10 3mbdA1 ILE 149 HA -0.02 -0.06 0.39 -0.75 4.18 3.74 3mbdA1 ILE 149 HB 0.20 -0.14 -0.17 -0.04 1.89 1.74 3mbdA1 ILE 149 HG12 0.09 -0.05 -0.13 -0.04 1.49 1.35 3mbdA1 ILE 149 HG13 0.08 -0.11 -0.71 -0.04 1.21 0.43 3mbdA1 ILE 149 HG23 0.17 0.05 -0.14 -0.04 0.93 0.97 3mbdA1 ILE 149 HD13 0.14 0.01 -0.10 -0.04 0.88 0.89 3mbdA1 PRO 150 HA -0.01 -0.03 0.39 -0.51 4.44 4.28 3mbdA1 PRO 150 HB2 -0.24 0.03 -0.02 -0.04 2.28 2.01 3mbdA1 PRO 150 HB3 0.00 -0.02 0.05 -0.04 2.02 2.01 3mbdA1 PRO 150 HG2 -0.53 0.02 0.02 -0.04 2.03 1.50 3mbdA1 PRO 150 HG3 -0.31 0.12 -0.02 -0.04 2.03 1.77 3mbdA1 PRO 150 HD2 -0.78 0.04 0.12 -0.04 3.68 3.02 3mbdA1 PRO 150 HD3 -1.91 0.14 0.54 -0.04 3.65 2.38 3mbdA1 SER 151 H 0.07 0.05 0.19 -0.55 8.46 8.23 3mbdA1 SER 151 HA 0.00 0.32 0.77 -0.75 4.49 4.83 3mbdA1 SER 151 HB2 0.05 -0.01 0.19 -0.04 3.95 4.14 3mbdA1 SER 151 HB3 0.05 0.15 0.18 -0.04 3.93 4.27 3mbdA1 GLU 152 H 0.01 0.24 0.19 -0.55 8.60 8.50 3mbdA1 GLU 152 HA -0.01 0.14 0.46 -0.75 4.29 4.12 3mbdA1 GLU 152 HB2 -0.00 0.09 0.15 -0.04 2.09 2.29 3mbdA1 GLU 152 HB3 0.02 -0.03 0.15 -0.04 1.99 2.09 3mbdA1 GLU 152 HG2 0.01 0.06 0.01 -0.04 2.34 2.38 3mbdA1 GLU 152 HG3 0.02 -0.03 -0.11 -0.04 2.34 2.18 3mbdA1 ASP 153 H 0.07 0.09 -0.11 -0.55 8.40 7.91 3mbdA1 ASP 153 HA 0.09 0.13 0.34 -0.75 4.63 4.43 3mbdA1 ASP 153 HB2 0.18 -0.08 0.06 -0.04 2.71 2.83 3mbdA1 ASP 153 HB3 0.27 0.05 -0.03 -0.04 2.70 2.95 3mbdA1 CYS 154 H 0.18 0.04 -0.31 -0.55 8.50 7.87 3mbdA1 CYS 154 HA -0.17 0.05 0.41 -0.75 4.58 4.12 3mbdA1 CYS 154 HB2 0.33 -0.06 0.06 -0.04 2.97 3.26 3mbdA1 CYS 154 HB3 0.18 0.07 0.13 -0.04 2.97 3.31 3mbdA1 ILE 155 H 0.06 0.51 -0.12 -0.55 8.25 8.15 3mbdA1 ILE 155 HA 0.15 0.03 0.49 -0.75 4.18 4.09 3mbdA1 ILE 155 HB -0.03 0.07 0.12 -0.04 1.89 2.00 3mbdA1 ILE 155 HG12 -0.44 -0.03 -0.04 -0.04 1.49 0.94 3mbdA1 ILE 155 HG13 -0.10 0.06 -0.07 -0.04 1.21 1.06 3mbdA1 ILE 155 HG23 -0.10 0.01 -0.15 -0.04 0.93 0.64 3mbdA1 ILE 155 HD13 -0.17 -0.00 -0.15 -0.04 0.88 0.53 3mbdA1 ASN 156 H 0.01 0.62 -0.09 -0.55 8.53 8.53 3mbdA1 ASN 156 HA -0.07 0.05 0.37 -0.75 4.76 4.36 3mbdA1 ASN 156 HB2 0.03 0.04 0.16 -0.04 2.88 3.06 3mbdA1 ASN 156 HB3 0.05 -0.02 -0.00 -0.04 2.79 2.77 3mbdA1 ASN 156 HD21 0.05 -0.00 -0.02 -0.04 7.03 7.01 3mbdA1 ASN 156 HD22 0.06 -0.06 -0.06 -0.04 7.74 7.64 3mbdA1 GLU 157 H -0.10 0.55 -0.11 -0.55 8.60 8.40 3mbdA1 GLU 157 HA -0.20 0.05 0.40 -0.75 4.29 3.80 3mbdA1 GLU 157 HB2 -0.14 0.05 0.12 -0.04 2.09 2.07 3mbdA1 GLU 157 HB3 -0.46 0.01 0.15 -0.04 1.99 1.65 3mbdA1 GLU 157 HG2 -0.27 -0.03 -0.01 -0.04 2.34 2.00 3mbdA1 GLU 157 HG3 -0.22 -0.03 -0.09 -0.04 2.34 1.96 3mbdA1 ASN 158 H -0.13 0.61 -0.01 -0.55 8.53 8.46 3mbdA1 ASN 158 HA -0.12 -0.04 0.56 -0.75 4.76 4.41 3mbdA1 ASN 158 HB2 0.12 0.23 0.19 -0.04 2.88 3.39 3mbdA1 ASN 158 HB3 -0.06 -0.06 -0.00 -0.04 2.79 2.62 3mbdA1 ASN 158 HD21 -0.27 0.44 0.35 -0.04 7.03 7.51 3mbdA1 ASN 158 HD22 -0.11 0.24 0.14 -0.04 7.74 7.97 3mbdA1 CYS 159 H -0.11 0.61 -0.18 -0.55 8.50 8.27 3mbdA1 CYS 159 HA -0.04 -0.01 0.49 -0.75 4.58 4.27 3mbdA1 CYS 159 HB2 -0.23 0.11 0.09 -0.04 2.97 2.89 3mbdA1 CYS 159 HB3 0.02 0.01 -0.06 -0.04 2.97 2.90 3mbdA1 SER 160 H -0.61 0.57 -0.14 -0.55 8.46 7.74 3mbdA1 SER 160 HA -0.35 0.04 0.43 -0.75 4.49 3.86 3mbdA1 SER 160 HB2 -0.74 0.04 0.13 -0.04 3.95 3.34 3mbdA1 SER 160 HB3 -0.31 0.08 0.22 -0.04 3.93 3.87 3mbdA1 ILE 161 H -0.20 0.61 -0.06 -0.55 8.25 8.05 3mbdA1 ILE 161 HA -0.17 -0.01 0.40 -0.75 4.18 3.64 3mbdA1 ILE 161 HB -0.09 0.09 0.21 -0.04 1.89 2.06 3mbdA1 ILE 161 HG12 -0.04 -0.09 0.06 -0.04 1.49 1.39 3mbdA1 ILE 161 HG13 -0.11 0.12 0.12 -0.04 1.21 1.30 3mbdA1 ILE 161 HG23 -0.07 -0.01 -0.15 -0.04 0.93 0.66 3mbdA1 ILE 161 HD13 -0.04 0.03 0.01 -0.04 0.88 0.85 3mbdA1 LEU 162 H -0.15 0.66 -0.12 -0.55 8.37 8.21 3mbdA1 LEU 162 HA -0.37 -0.05 0.32 -0.75 4.35 3.50 3mbdA1 LEU 162 HB2 -0.04 0.13 0.15 -0.04 1.64 1.84 3mbdA1 LEU 162 HB3 0.01 -0.02 -0.02 -0.04 1.64 1.57 3mbdA1 LEU 162 HG -0.03 0.06 0.02 -0.04 1.64 1.64 3mbdA1 LEU 162 HD13 0.06 -0.02 -0.17 -0.04 0.93 0.76 3mbdA1 LEU 162 HD23 0.02 -0.06 -0.07 -0.04 0.89 0.74 3mbdA1 ALA 163 H -0.08 0.56 -0.23 -0.55 8.40 8.11 3mbdA1 ALA 163 HA -0.01 0.03 0.42 -0.75 4.34 4.03 3mbdA1 ALA 163 HB3 0.06 0.04 -0.10 -0.04 1.41 1.37 3mbdA1 LYS 164 H -0.11 0.54 -0.13 -0.55 8.42 8.17 3mbdA1 LYS 164 HA -0.06 0.08 0.49 -0.75 4.32 4.08 3mbdA1 LYS 164 HB2 -0.15 0.04 0.16 -0.04 1.87 1.89 3mbdA1 LYS 164 HB3 -0.09 -0.08 -0.00 -0.04 1.79 1.58 3mbdA1 LYS 164 HG2 -0.02 0.00 0.02 -0.04 1.46 1.42 3mbdA1 LYS 164 HG3 -0.03 0.15 0.04 -0.04 1.46 1.58 3mbdA1 LYS 164 HD2 -0.06 -0.05 -0.10 -0.04 1.69 1.44 3mbdA1 LYS 164 HD3 -0.03 -0.05 -0.03 -0.04 1.68 1.53 3mbdA1 LYS 164 HE2 -0.00 -0.01 -0.06 -0.04 2.99 2.89 3mbdA1 LYS 164 HE3 -0.00 -0.05 -0.04 -0.04 2.99 2.86 3mbdA1 TYR 165 H -0.27 0.63 -0.09 -0.55 8.29 8.02 3mbdA1 TYR 165 HA -0.33 -0.03 0.48 -0.75 4.56 3.93 3mbdA1 TYR 165 HB2 -1.36 -0.12 -0.01 -0.04 3.06 1.53 3mbdA1 TYR 165 HB3 -0.93 0.17 0.11 -0.04 2.98 2.29 3mbdA1 TYR 165 HD2 -0.09 0.11 -0.06 -0.04 7.15 7.08 3mbdA1 TYR 165 HE2 0.11 0.02 -0.27 -0.04 6.85 6.67 3mbdA1 ALA 166 H -0.15 0.46 -0.29 -0.55 8.40 7.88 3mbdA1 ALA 166 HA -0.60 -0.01 0.29 -0.75 4.34 3.26 3mbdA1 ALA 166 HB3 -0.08 0.05 0.08 -0.04 1.41 1.41 3mbdA1 ILE 167 H -0.11 0.48 -0.16 -0.55 8.25 7.91 3mbdA1 ILE 167 HA -0.05 0.04 0.45 -0.75 4.18 3.87 3mbdA1 ILE 167 HB -0.02 0.06 0.08 -0.04 1.89 1.97 3mbdA1 ILE 167 HG12 -0.01 0.08 0.01 -0.04 1.49 1.52 3mbdA1 ILE 167 HG13 -0.02 -0.09 -0.05 -0.04 1.21 1.00 3mbdA1 ILE 167 HG23 -0.04 0.00 0.08 -0.04 0.93 0.93 3mbdA1 ILE 167 HD13 0.01 0.00 -0.03 -0.04 0.88 0.82 3mbdA1 ILE 168 H -0.11 0.40 -0.21 -0.55 8.25 7.78 3mbdA1 ILE 168 HA -0.04 0.03 0.42 -0.75 4.18 3.84 3mbdA1 ILE 168 HB -0.07 0.08 0.12 -0.04 1.89 1.97 3mbdA1 ILE 168 HG12 -0.02 -0.04 0.02 -0.04 1.49 1.40 3mbdA1 ILE 168 HG13 -0.05 0.08 0.06 -0.04 1.21 1.26 3mbdA1 ILE 168 HG23 0.01 -0.03 -0.22 -0.04 0.93 0.64 3mbdA1 ILE 168 HD13 -0.02 -0.05 -0.03 -0.04 0.88 0.74 3mbdA1 CYS 169 H -0.24 0.59 -0.12 -0.55 8.50 8.18 3mbdA1 CYS 169 HA -0.06 -0.03 0.37 -0.75 4.58 4.11 3mbdA1 CYS 169 HB2 -0.33 0.17 0.12 -0.04 2.97 2.89 3mbdA1 CYS 169 HB3 -0.13 0.14 -0.24 -0.04 2.97 2.69 3mbdA1 GLN 170 H -0.08 0.50 -0.11 -0.55 8.47 8.23 3mbdA1 GLN 170 HA 0.02 0.14 0.42 -0.75 4.36 4.18 3mbdA1 GLN 170 HB2 0.01 0.06 0.20 -0.04 2.15 2.38 3mbdA1 GLN 170 HB3 0.07 -0.09 0.05 -0.04 2.02 2.02 3mbdA1 GLN 170 HG2 0.02 0.08 0.12 -0.04 2.40 2.58 3mbdA1 GLN 170 HG3 -0.04 0.17 0.16 -0.04 2.39 2.64 3mbdA1 GLN 170 HE21 0.10 0.30 -0.03 -0.04 6.97 7.31 3mbdA1 GLN 170 HE22 0.06 0.37 -0.02 -0.04 7.69 8.06 3mbdA1 LYS 171 H 0.00 0.55 -0.12 -0.55 8.42 8.30 3mbdA1 LYS 171 HA 0.00 0.03 0.46 -0.75 4.32 4.06 3mbdA1 LYS 171 HB2 -0.01 0.05 0.12 -0.04 1.87 1.99 3mbdA1 LYS 171 HB3 -0.03 -0.08 0.08 -0.04 1.79 1.71 3mbdA1 LYS 171 HG2 -0.04 -0.03 0.06 -0.04 1.46 1.40 3mbdA1 LYS 171 HG3 -0.02 0.21 0.08 -0.04 1.46 1.68 3mbdA1 LYS 171 HD2 -0.02 -0.05 -0.03 -0.04 1.69 1.55 3mbdA1 LYS 171 HD3 -0.03 -0.05 0.01 -0.04 1.68 1.56 3mbdA1 LYS 171 HE2 -0.02 0.01 -0.07 -0.04 2.99 2.87 3mbdA1 LYS 171 HE3 -0.02 -0.08 -0.02 -0.04 2.99 2.83 3mbdA1 ASN 172 H 0.03 0.41 -0.44 -0.55 8.53 7.98 3mbdA1 ASN 172 HA 0.06 0.10 0.82 -0.75 4.76 4.99 3mbdA1 ASN 172 HB2 0.02 0.07 0.10 -0.04 2.88 3.03 3mbdA1 ASN 172 HB3 0.04 0.00 0.09 -0.04 2.79 2.87 3mbdA1 ASN 172 HD21 0.01 -0.19 -0.04 -0.04 7.03 6.77 3mbdA1 ASN 172 HD22 0.01 0.46 -0.02 -0.04 7.74 8.15 3mbdA1 GLY 173 H 0.13 0.48 -0.33 -0.55 8.43 8.17 3mbdA1 GLY 173 HA2 -0.16 -0.01 0.29 -0.51 4.01 3.61 3mbdA1 GLY 173 HA3 -0.01 0.02 0.47 -0.51 4.01 3.98 3mbdA1 LEU 174 H 0.01 0.55 -0.13 -0.55 8.37 8.25 3mbdA1 LEU 174 HA 0.03 0.31 0.78 -0.75 4.35 4.71 3mbdA1 LEU 174 HB2 -0.01 -0.10 -0.17 -0.04 1.64 1.33 3mbdA1 LEU 174 HB3 0.03 -0.13 -0.40 -0.04 1.64 1.09 3mbdA1 LEU 174 HG 0.02 0.15 -0.38 -0.04 1.64 1.39 3mbdA1 LEU 174 HD13 0.02 -0.03 -0.14 -0.04 0.93 0.74 3mbdA1 LEU 174 HD23 0.02 0.04 -0.34 -0.04 0.89 0.56 3mbdA1 VAL 175 H 0.08 0.55 0.27 -0.55 8.24 8.59 3mbdA1 VAL 175 HA 0.02 0.26 0.69 -0.75 4.13 4.34 3mbdA1 VAL 175 HB 0.10 -0.07 0.19 -0.04 2.12 2.30 3mbdA1 VAL 175 HG13 0.00 0.01 -0.32 -0.04 0.97 0.62 3mbdA1 VAL 175 HG23 0.01 0.00 0.08 -0.04 0.95 1.00 3mbdA1 PRO 176 HA 0.09 -0.00 0.68 -0.51 4.44 4.70 3mbdA1 PRO 176 HB2 -0.11 -0.06 -0.17 -0.04 2.28 1.91 3mbdA1 PRO 176 HB3 -0.55 0.00 -0.01 -0.04 2.02 1.42 3mbdA1 PRO 176 HG2 -0.05 -0.05 0.18 -0.04 2.03 2.07 3mbdA1 PRO 176 HG3 -0.15 0.11 0.17 -0.04 2.03 2.11 3mbdA1 PRO 176 HD2 -0.01 0.52 0.45 -0.04 3.68 4.60 3mbdA1 PRO 176 HD3 -0.06 0.34 0.31 -0.04 3.65 4.20 3mbdA1 ILE 177 H 0.27 0.68 0.30 -0.55 8.25 8.95 3mbdA1 ILE 177 HA 0.09 0.33 0.92 -0.75 4.18 4.76 3mbdA1 ILE 177 HB 0.19 -0.10 0.29 -0.04 1.89 2.23 3mbdA1 ILE 177 HG12 0.03 0.02 -0.11 -0.04 1.49 1.39 3mbdA1 ILE 177 HG13 0.22 0.11 -0.05 -0.04 1.21 1.45 3mbdA1 ILE 177 HG23 0.06 -0.04 -0.27 -0.04 0.93 0.63 3mbdA1 ILE 177 HD13 0.19 -0.04 -0.19 -0.04 0.88 0.80 3mbdA1 VAL 178 H 0.09 0.68 0.25 -0.55 8.24 8.71 3mbdA1 VAL 178 HA 0.17 0.10 0.89 -0.75 4.13 4.53 3mbdA1 VAL 178 HB 0.07 -0.07 0.00 -0.04 2.12 2.09 3mbdA1 VAL 178 HG13 0.20 0.01 -0.12 -0.04 0.97 1.02 3mbdA1 VAL 178 HG23 0.03 0.05 0.05 -0.04 0.95 1.04 3mbdA1 GLU 179 H 0.09 0.43 0.25 -0.55 8.60 8.82 3mbdA1 GLU 179 HA 0.04 0.47 1.11 -0.75 4.29 5.15 3mbdA1 GLU 179 HB2 0.05 -0.02 -0.12 -0.04 2.09 1.96 3mbdA1 GLU 179 HB3 0.04 -0.06 0.21 -0.04 1.99 2.13 3mbdA1 GLU 179 HG2 0.03 -0.09 -0.08 -0.04 2.34 2.16 3mbdA1 GLU 179 HG3 0.04 0.19 -0.07 -0.04 2.34 2.47 3mbdA1 PRO 180 HA 0.15 0.06 0.68 -0.51 4.44 4.82 3mbdA1 PRO 180 HB2 0.24 -0.00 0.08 -0.04 2.28 2.56 3mbdA1 PRO 180 HB3 0.20 0.01 -0.01 -0.04 2.02 2.18 3mbdA1 PRO 180 HG2 0.05 -0.02 0.06 -0.04 2.03 2.08 3mbdA1 PRO 180 HG3 0.04 0.07 -0.04 -0.04 2.03 2.06 3mbdA1 PRO 180 HD2 0.02 0.39 0.13 -0.04 3.68 4.18 3mbdA1 PRO 180 HD3 0.05 0.08 -0.33 -0.04 3.65 3.41 3mbdA1 GLU 181 H 0.05 0.59 0.08 -0.55 8.60 8.78 3mbdA1 GLU 181 HA 0.12 0.01 0.21 -0.75 4.29 3.87 3mbdA1 GLU 181 HB2 0.05 -0.01 -0.01 -0.04 2.09 2.09 3mbdA1 GLU 181 HB3 0.00 0.05 0.15 -0.04 1.99 2.15 3mbdA1 GLU 181 HG2 0.12 -0.03 -0.59 -0.04 2.34 1.81 3mbdA1 GLU 181 HG3 0.12 0.01 -0.11 -0.04 2.34 2.32 3mbdA1 VAL 182 H 0.14 0.13 0.18 -0.55 8.24 8.15 3mbdA1 VAL 182 HA 0.29 0.12 0.75 -0.75 4.13 4.54 3mbdA1 VAL 182 HB 0.06 -0.03 0.15 -0.04 2.12 2.26 3mbdA1 VAL 182 HG13 -0.29 0.02 -0.18 -0.04 0.97 0.47 3mbdA1 VAL 182 HG23 0.13 0.03 -0.01 -0.04 0.95 1.06 3mbdA1 PHE 183 H 0.24 0.63 0.19 -0.55 8.34 8.84 3mbdA1 PHE 183 HA -0.07 -0.05 0.22 -0.75 4.62 3.97 3mbdA1 PHE 183 HB2 -0.31 -0.01 -0.09 -0.04 3.15 2.70 3mbdA1 PHE 183 HB3 -0.19 0.04 0.10 -0.04 3.06 2.97 3mbdA1 PHE 183 HD2 -0.31 0.04 0.02 -0.04 7.28 6.99 3mbdA1 PHE 183 HE2 0.03 0.02 -0.01 -0.04 7.38 7.38 3mbdA1 PHE 183 HZ 0.00 0.02 -0.01 -0.04 7.32 7.29 3mbdA1 LEU 184 H -0.15 0.13 0.21 -0.55 8.37 8.01 3mbdA1 LEU 184 HA -0.04 0.16 0.33 -0.75 4.35 4.05 3mbdA1 LEU 184 HB2 -0.19 0.11 0.15 -0.04 1.64 1.68 3mbdA1 LEU 184 HB3 -0.30 -0.04 0.15 -0.04 1.64 1.41 3mbdA1 LEU 184 HG -0.22 -0.13 -0.10 -0.04 1.64 1.14 3mbdA1 LEU 184 HD13 -0.10 0.01 0.01 -0.04 0.93 0.81 3mbdA1 LEU 184 HD23 -0.52 -0.01 -0.19 -0.04 0.89 0.13 3mbdA1 GLU 185 H -1.19 0.04 -0.10 -0.55 8.60 6.81 3mbdA1 GLU 185 HA -0.29 0.00 0.55 -0.75 4.29 3.80 3mbdA1 GLU 185 HB2 -1.36 0.00 0.15 -0.04 2.09 0.84 3mbdA1 GLU 185 HB3 -0.22 0.04 0.01 -0.04 1.99 1.78 3mbdA1 GLU 185 HG2 -0.19 0.00 0.03 -0.04 2.34 2.14 3mbdA1 GLU 185 HG3 -0.42 0.00 0.04 -0.04 2.34 1.92 3mbdA1 GLY 186 H -0.15 0.20 0.38 -0.55 8.43 8.31 3mbdA1 GLY 186 HA2 0.05 0.10 0.33 -0.51 4.01 3.98 3mbdA1 GLY 186 HA3 0.18 0.21 0.41 -0.51 4.01 4.29 3mbdA1 ASP 187 H 0.15 0.34 0.05 -0.55 8.40 8.40 3mbdA1 ASP 187 HA -0.09 0.05 0.74 -0.75 4.63 4.58 3mbdA1 ASP 187 HB2 0.06 0.02 -0.04 -0.04 2.71 2.71 3mbdA1 ASP 187 HB3 0.12 0.03 0.19 -0.04 2.70 3.00 3mbdA1 TYR 188 H -0.44 0.24 0.12 -0.55 8.29 7.66 3mbdA1 TYR 188 HA 0.08 0.13 0.53 -0.75 4.56 4.55 3mbdA1 TYR 188 HB2 0.14 -0.00 0.06 -0.04 3.06 3.21 3mbdA1 TYR 188 HB3 0.21 0.16 -0.06 -0.04 2.98 3.25 3mbdA1 TYR 188 HD2 -0.06 0.03 -0.32 -0.04 7.15 6.76 3mbdA1 TYR 188 HE2 -0.27 0.16 -0.21 -0.04 6.85 6.49 3mbdA1 SER 189 H 0.18 0.17 0.15 -0.55 8.46 8.42 3mbdA1 SER 189 HA 0.03 0.13 0.63 -0.75 4.49 4.52 3mbdA1 SER 189 HB2 0.07 0.01 0.17 -0.04 3.95 4.16 3mbdA1 SER 189 HB3 0.08 0.13 0.14 -0.04 3.93 4.24 3mbdA1 MET 190 H 0.02 0.20 0.14 -0.55 8.47 8.29 3mbdA1 MET 190 HA 0.04 0.23 0.12 -0.75 4.52 4.15 3mbdA1 MET 190 HB2 -0.12 -0.01 0.01 -0.04 2.15 2.00 3mbdA1 MET 190 HB3 -0.11 0.03 0.01 -0.04 2.03 1.92 3mbdA1 MET 190 HG2 -0.43 0.05 -0.22 -0.04 2.63 1.98 3mbdA1 MET 190 HG3 -0.19 0.00 -0.30 -0.04 2.56 2.03 3mbdA1 MET 190 HE3 -0.63 0.07 -0.21 -0.04 2.10 1.29 3mbdA1 LYS 191 H 0.13 0.05 -0.12 -0.55 8.42 7.93 3mbdA1 LYS 191 HA 0.32 0.15 0.38 -0.75 4.32 4.42 3mbdA1 LYS 191 HB2 0.18 0.07 0.07 -0.04 1.87 2.14 3mbdA1 LYS 191 HB3 0.14 -0.08 0.09 -0.04 1.79 1.89 3mbdA1 LYS 191 HG2 0.14 0.00 -0.20 -0.04 1.46 1.36 3mbdA1 LYS 191 HG3 0.18 0.04 -0.01 -0.04 1.46 1.62 3mbdA1 LYS 191 HD2 0.09 0.05 -0.01 -0.04 1.69 1.78 3mbdA1 LYS 191 HD3 0.10 -0.03 0.00 -0.04 1.68 1.71 3mbdA1 LYS 191 HE2 0.06 0.03 -0.02 -0.04 2.99 3.03 3mbdA1 LYS 191 HE3 0.08 -0.03 -0.03 -0.04 2.99 2.96 3mbdA1 ARG 192 H 0.18 -0.02 -0.34 -0.55 8.46 7.72 3mbdA1 ARG 192 HA 0.16 0.09 0.38 -0.75 4.34 4.22 3mbdA1 ARG 192 HB2 0.18 -0.03 0.10 -0.04 1.90 2.11 3mbdA1 ARG 192 HB3 0.27 0.04 0.12 -0.04 1.80 2.18 3mbdA1 ARG 192 HG2 0.32 -0.00 -0.01 -0.04 1.67 1.94 3mbdA1 ARG 192 HG3 0.33 0.03 -0.26 -0.04 1.67 1.73 3mbdA1 ARG 192 HD2 0.10 -0.04 0.04 -0.04 3.22 3.28 3mbdA1 ARG 192 HD3 0.12 -0.02 0.03 -0.04 3.22 3.31 3mbdA1 SER 193 H 0.23 0.41 -0.21 -0.55 8.46 8.34 3mbdA1 SER 193 HA 0.07 0.02 0.38 -0.75 4.49 4.20 3mbdA1 SER 193 HB2 0.13 0.05 0.07 -0.04 3.95 4.16 3mbdA1 SER 193 HB3 0.14 0.02 0.07 -0.04 3.93 4.11 3mbdA1 TYR 194 H 0.31 0.58 -0.25 -0.55 8.29 8.38 3mbdA1 TYR 194 HA 0.10 0.03 0.39 -0.75 4.56 4.32 3mbdA1 TYR 194 HB2 0.33 -0.03 0.05 -0.04 3.06 3.37 3mbdA1 TYR 194 HB3 0.15 0.10 0.18 -0.04 2.98 3.37 3mbdA1 TYR 194 HD2 0.03 0.02 -0.01 -0.04 7.15 7.15 3mbdA1 TYR 194 HE2 -0.07 0.01 -0.05 -0.04 6.85 6.70 3mbdA1 GLU 195 H 0.16 0.49 -0.12 -0.55 8.60 8.59 3mbdA1 GLU 195 HA -0.22 0.06 0.41 -0.75 4.29 3.79 3mbdA1 GLU 195 HB2 0.07 0.03 0.15 -0.04 2.09 2.30 3mbdA1 GLU 195 HB3 -0.00 -0.02 0.04 -0.04 1.99 1.97 3mbdA1 GLU 195 HG2 0.10 -0.00 0.00 -0.04 2.34 2.40 3mbdA1 GLU 195 HG3 0.24 0.17 0.08 -0.04 2.34 2.79 3mbdA1 VAL 196 H 0.06 0.66 -0.03 -0.55 8.24 8.38 3mbdA1 VAL 196 HA -0.07 0.01 0.49 -0.75 4.13 3.80 3mbdA1 VAL 196 HB 0.23 0.07 0.08 -0.04 2.12 2.46 3mbdA1 VAL 196 HG13 -0.25 -0.01 -0.06 -0.04 0.97 0.61 3mbdA1 VAL 196 HG23 -0.08 0.02 0.01 -0.04 0.95 0.86 3mbdA1 THR 197 H 0.02 0.72 -0.13 -0.55 8.28 8.34 3mbdA1 THR 197 HA -0.03 -0.04 0.53 -0.75 4.39 4.09 3mbdA1 THR 197 HB -0.01 0.13 0.15 -0.04 4.32 4.55 3mbdA1 THR 197 HG23 0.01 -0.01 -0.09 -0.04 1.22 1.09 3mbdA1 ARG 198 H -0.18 0.49 -0.20 -0.55 8.46 8.02 3mbdA1 ARG 198 HA -0.11 0.06 0.41 -0.75 4.34 3.94 3mbdA1 ARG 198 HB2 -0.25 0.12 0.21 -0.04 1.90 1.94 3mbdA1 ARG 198 HB3 -0.15 -0.03 0.04 -0.04 1.80 1.62 3mbdA1 ARG 198 HG2 -0.19 0.07 0.08 -0.04 1.67 1.59 3mbdA1 ARG 198 HG3 -0.48 0.09 0.11 -0.04 1.67 1.35 3mbdA1 ARG 198 HD2 -0.43 -0.02 -0.06 -0.04 3.22 2.68 3mbdA1 ARG 198 HD3 -0.68 -0.06 -0.03 -0.04 3.22 2.41 3mbdA1 GLN 199 H -0.10 0.44 -0.14 -0.55 8.47 8.12 3mbdA1 GLN 199 HA -0.07 0.03 0.42 -0.75 4.36 3.98 3mbdA1 GLN 199 HB2 -0.11 0.14 0.19 -0.04 2.15 2.32 3mbdA1 GLN 199 HB3 -0.09 -0.09 -0.03 -0.04 2.02 1.77 3mbdA1 GLN 199 HG2 -0.06 -0.04 0.02 -0.04 2.40 2.29 3mbdA1 GLN 199 HG3 -0.07 0.19 0.04 -0.04 2.39 2.51 3mbdA1 GLN 199 HE21 -0.04 -0.03 -0.05 -0.04 6.97 6.81 3mbdA1 GLN 199 HE22 -0.04 0.01 -0.05 -0.04 7.69 7.58 3mbdA1 ILE 200 H -0.13 0.62 -0.09 -0.55 8.25 8.10 3mbdA1 ILE 200 HA -0.17 -0.04 0.36 -0.75 4.18 3.57 3mbdA1 ILE 200 HB -0.16 0.12 0.19 -0.04 1.89 2.00 3mbdA1 ILE 200 HG12 -0.84 -0.10 -0.01 -0.04 1.49 0.50 3mbdA1 ILE 200 HG13 -0.35 0.06 0.04 -0.04 1.21 0.91 3mbdA1 ILE 200 HG23 -0.14 -0.01 -0.14 -0.04 0.93 0.60 3mbdA1 ILE 200 HD13 -0.45 -0.01 -0.11 -0.04 0.88 0.27 3mbdA1 LEU 201 H -0.07 0.72 0.00 -0.55 8.37 8.47 3mbdA1 LEU 201 HA -0.04 -0.02 0.35 -0.75 4.35 3.88 3mbdA1 LEU 201 HB2 -0.06 0.11 0.05 -0.04 1.64 1.70 3mbdA1 LEU 201 HB3 -0.07 0.00 -0.07 -0.04 1.64 1.47 3mbdA1 LEU 201 HG -0.05 0.10 0.07 -0.04 1.64 1.73 3mbdA1 LEU 201 HD13 -0.06 -0.00 -0.12 -0.04 0.93 0.71 3mbdA1 LEU 201 HD23 -0.04 -0.03 -0.06 -0.04 0.89 0.71 3mbdA1 SER 202 H -0.05 0.53 -0.14 -0.55 8.46 8.25 3mbdA1 SER 202 HA -0.02 0.13 0.59 -0.75 4.49 4.44 3mbdA1 SER 202 HB2 -0.02 -0.05 0.12 -0.04 3.95 3.95 3mbdA1 SER 202 HB3 -0.03 0.07 0.16 -0.04 3.93 4.09 3mbdA1 THR 203 H -0.03 0.49 -0.25 -0.55 8.28 7.94 3mbdA1 THR 203 HA 0.01 0.01 0.41 -0.75 4.39 4.07 3mbdA1 THR 203 HB 0.00 0.08 0.12 -0.04 4.32 4.49 3mbdA1 THR 203 HG23 0.17 -0.05 -0.09 -0.04 1.22 1.21 3mbdA1 LEU 204 H 0.01 0.65 -0.06 -0.55 8.37 8.43 3mbdA1 LEU 204 HA 0.09 -0.07 0.46 -0.75 4.35 4.08 3mbdA1 LEU 204 HB2 0.03 -0.02 0.11 -0.04 1.64 1.72 3mbdA1 LEU 204 HB3 0.00 0.19 0.18 -0.04 1.64 1.97 3mbdA1 LEU 204 HG 0.01 0.04 -0.26 -0.04 1.64 1.40 3mbdA1 LEU 204 HD13 0.04 -0.03 0.02 -0.04 0.93 0.91 3mbdA1 LEU 204 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78 3mbdA1 MET 205 H 0.01 0.59 -0.17 -0.55 8.47 8.36 3mbdA1 MET 205 HA 0.02 -0.02 0.49 -0.75 4.52 4.26 3mbdA1 MET 205 HB2 0.00 0.15 0.19 -0.04 2.15 2.45 3mbdA1 MET 205 HB3 0.01 -0.07 0.08 -0.04 2.03 2.01 3mbdA1 MET 205 HG2 -0.02 0.21 0.11 -0.04 2.63 2.89 3mbdA1 MET 205 HG3 -0.01 0.22 0.15 -0.04 2.56 2.87 3mbdA1 MET 205 HE3 -0.01 -0.02 0.03 -0.04 2.10 2.07 3mbdA1 LYS 206 H 0.01 0.47 -0.19 -0.55 8.42 8.16 3mbdA1 LYS 206 HA 0.03 0.02 0.50 -0.75 4.32 4.12 3mbdA1 LYS 206 HB2 -0.07 0.05 0.14 -0.04 1.87 1.95 3mbdA1 LYS 206 HB3 -0.14 0.12 0.22 -0.04 1.79 1.95 3mbdA1 LYS 206 HG2 -0.63 -0.04 -0.19 -0.04 1.46 0.56 3mbdA1 LYS 206 HG3 -0.11 -0.01 0.03 -0.04 1.46 1.33 3mbdA1 LYS 206 HD2 -0.23 -0.01 0.00 -0.04 1.69 1.41 3mbdA1 LYS 206 HD3 -0.53 0.00 0.00 -0.04 1.68 1.11 3mbdA1 LYS 206 HE2 -0.63 -0.04 -0.02 -0.04 2.99 2.25 3mbdA1 LYS 206 HE3 -1.49 0.00 -0.05 -0.04 2.99 1.41 3mbdA1 TYR 207 H 0.12 0.57 -0.05 -0.55 8.29 8.38 3mbdA1 TYR 207 HA -0.04 -0.03 0.30 -0.75 4.56 4.03 3mbdA1 TYR 207 HB2 -0.04 0.10 0.05 -0.04 3.06 3.13 3mbdA1 TYR 207 HB3 -0.03 -0.01 -0.07 -0.04 2.98 2.82 3mbdA1 TYR 207 HD2 -0.07 0.14 0.00 -0.04 7.15 7.18 3mbdA1 TYR 207 HE2 -0.09 -0.04 0.00 -0.04 6.85 6.68 3mbdA1 LEU 208 H 0.10 0.68 -0.10 -0.55 8.37 8.50 3mbdA1 LEU 208 HA 0.06 -0.03 0.42 -0.75 4.35 4.04 3mbdA1 LEU 208 HB2 0.03 0.11 0.10 -0.04 1.64 1.85 3mbdA1 LEU 208 HB3 0.02 -0.03 -0.05 -0.04 1.64 1.54 3mbdA1 LEU 208 HG 0.04 0.13 0.02 -0.04 1.64 1.79 3mbdA1 LEU 208 HD13 -0.00 -0.01 -0.12 -0.04 0.93 0.75 3mbdA1 LEU 208 HD23 0.01 -0.03 -0.05 -0.04 0.89 0.78 3mbdA1 ASN 209 H 0.07 0.55 -0.23 -0.55 8.53 8.37 3mbdA1 ASN 209 HA 0.03 0.04 0.61 -0.75 4.76 4.69 3mbdA1 ASN 209 HB2 0.08 0.19 0.26 -0.04 2.88 3.37 3mbdA1 ASN 209 HB3 0.03 -0.08 0.06 -0.04 2.79 2.76 3mbdA1 ASN 209 HD21 0.01 -0.10 0.02 -0.04 7.03 6.92 3mbdA1 ASN 209 HD22 0.03 0.35 0.05 -0.04 7.74 8.13 3mbdA1 TYR 210 H 0.26 0.55 0.01 -0.55 8.29 8.56 3mbdA1 TYR 210 HA -0.04 0.04 0.48 -0.75 4.56 4.28 3mbdA1 TYR 210 HB2 -0.11 0.04 0.11 -0.04 3.06 3.06 3mbdA1 TYR 210 HB3 -0.05 -0.05 -0.02 -0.04 2.98 2.82 3mbdA1 TYR 210 HD2 -0.10 0.12 0.03 -0.04 7.15 7.15 3mbdA1 TYR 210 HE2 -0.09 -0.02 -0.01 -0.04 6.85 6.69 3mbdA1 GLU 211 H 0.12 0.52 -0.24 -0.55 8.60 8.45 3mbdA1 GLU 211 HA 0.05 0.07 0.68 -0.75 4.29 4.34 3mbdA1 GLU 211 HB2 0.05 0.07 0.03 -0.04 2.09 2.20 3mbdA1 GLU 211 HB3 0.02 -0.05 0.08 -0.04 1.99 2.01 3mbdA1 GLU 211 HG2 0.13 0.05 -0.05 -0.04 2.34 2.43 3mbdA1 GLU 211 HG3 0.05 -0.12 -0.29 -0.04 2.34 1.94 3mbdA1 LEU 212 H 0.03 0.31 -0.65 -0.55 8.37 7.51 3mbdA1 LEU 212 HA 0.01 0.06 0.31 -0.75 4.35 3.99 3mbdA1 LEU 212 HB2 0.00 0.06 -0.25 -0.04 1.64 1.42 3mbdA1 LEU 212 HB3 0.01 -0.07 0.14 -0.04 1.64 1.67 3mbdA1 LEU 212 HG -0.02 0.14 -0.11 -0.04 1.64 1.60 3mbdA1 LEU 212 HD13 -0.02 -0.03 -0.04 -0.04 0.93 0.79 3mbdA1 LEU 212 HD23 -0.03 -0.01 0.05 -0.04 0.89 0.86 3mbdA1 VAL 213 H 0.03 0.42 -0.19 -0.55 8.24 7.95 3mbdA1 VAL 213 HA 0.04 0.03 0.50 -0.75 4.13 3.95 3mbdA1 VAL 213 HB 0.02 0.01 -0.02 -0.04 2.12 2.09 3mbdA1 VAL 213 HG13 0.00 -0.01 -0.29 -0.04 0.97 0.64 3mbdA1 VAL 213 HG23 -0.00 -0.02 -0.05 -0.04 0.95 0.83 3mbdA1 TYR 214 H 0.15 0.17 0.07 -0.55 8.29 8.13 3mbdA1 TYR 214 HA 0.00 0.06 0.60 -0.75 4.56 4.47 3mbdA1 TYR 214 HB2 0.01 0.07 0.10 -0.04 3.06 3.20 3mbdA1 TYR 214 HB3 0.00 0.03 0.17 -0.04 2.98 3.14 3mbdA1 TYR 214 HD2 0.00 0.03 -0.02 -0.04 7.15 7.12 3mbdA1 TYR 214 HE2 -0.00 0.01 -0.10 -0.04 6.85 6.72 3mbdA1 ILE 215 H -0.16 0.20 0.07 -0.55 8.25 7.80 3mbdA1 ILE 215 HA -0.09 0.05 0.15 -0.75 4.18 3.54 3mbdA1 ILE 215 HB -0.13 -0.02 0.01 -0.04 1.89 1.72 3mbdA1 ILE 215 HG12 -0.04 0.15 0.00 -0.04 1.49 1.56 3mbdA1 ILE 215 HG13 -0.03 -0.05 -0.04 -0.04 1.21 1.06 3mbdA1 ILE 215 HG23 -0.05 0.00 -0.31 -0.04 0.93 0.53 3mbdA1 ILE 215 HD13 -0.01 -0.02 -0.22 -0.04 0.88 0.58 3mbdA1 PRO 216 HA -0.15 0.40 0.63 -0.51 4.44 4.81 3mbdA1 PRO 216 HB2 -0.45 -0.04 -0.07 -0.04 2.28 1.68 3mbdA1 PRO 216 HB3 -0.14 0.06 0.12 -0.04 2.02 2.01 3mbdA1 PRO 216 HG2 -0.41 -0.02 0.00 -0.04 2.03 1.56 3mbdA1 PRO 216 HG3 -0.23 0.06 0.03 -0.04 2.03 1.85 3mbdA1 PRO 216 HD2 -1.72 0.03 -0.12 -0.04 3.68 1.83 3mbdA1 PRO 216 HD3 -0.43 -0.02 0.06 -0.04 3.65 3.23 3mbdA1 GLY 217 H -0.20 0.41 -0.63 -0.55 8.43 7.46 3mbdA1 GLY 217 HA2 0.04 0.17 0.60 -0.51 4.01 4.31 3mbdA1 GLY 217 HA3 0.18 -0.07 0.22 -0.51 4.01 3.83 3mbdA1 VAL 218 H -0.05 0.39 -0.19 -0.55 8.24 7.84 3mbdA1 VAL 218 HA -0.01 0.26 1.01 -0.75 4.13 4.63 3mbdA1 VAL 218 HB -0.04 0.03 0.04 -0.04 2.12 2.11 3mbdA1 VAL 218 HG13 -0.01 -0.02 -0.17 -0.04 0.97 0.73 3mbdA1 VAL 218 HG23 -0.02 0.02 -0.21 -0.04 0.95 0.70 3mbdA1 LEU 219 H -0.01 0.61 0.30 -0.55 8.37 8.72 3mbdA1 LEU 219 HA -0.08 0.26 0.94 -0.75 4.35 4.72 3mbdA1 LEU 219 HB2 -0.03 -0.05 0.00 -0.04 1.64 1.52 3mbdA1 LEU 219 HB3 -0.09 -0.06 -0.12 -0.04 1.64 1.32 3mbdA1 LEU 219 HG -0.07 0.01 -0.33 -0.04 1.64 1.20 3mbdA1 LEU 219 HD13 -0.18 0.00 -0.18 -0.04 0.93 0.53 3mbdA1 LEU 219 HD23 -0.10 0.03 -0.12 -0.04 0.89 0.66 3mbdA1 ILE 220 H -0.14 0.49 0.28 -0.55 8.25 8.32 3mbdA1 ILE 220 HA -0.05 0.23 1.08 -0.75 4.18 4.68 3mbdA1 ILE 220 HB -0.23 -0.04 0.17 -0.04 1.89 1.76 3mbdA1 ILE 220 HG12 -0.07 0.01 -0.11 -0.04 1.49 1.27 3mbdA1 ILE 220 HG13 -0.12 0.05 -0.19 -0.04 1.21 0.91 3mbdA1 ILE 220 HG23 -0.12 -0.02 -0.17 -0.04 0.93 0.58 3mbdA1 ILE 220 HD13 -0.18 0.00 -0.06 -0.04 0.88 0.60 3mbdA1 LYS 221 H -0.03 0.72 0.23 -0.55 8.42 8.79 3mbdA1 LYS 221 HA -0.13 0.47 0.91 -0.75 4.32 4.82 3mbdA1 LYS 221 HB2 -0.01 -0.01 -0.09 -0.04 1.87 1.72 3mbdA1 LYS 221 HB3 0.02 -0.07 0.03 -0.04 1.79 1.72 3mbdA1 LYS 221 HG2 0.04 -0.13 -0.22 -0.04 1.46 1.11 3mbdA1 LYS 221 HG3 0.01 0.20 -0.14 -0.04 1.46 1.48 3mbdA1 LYS 221 HD2 0.05 0.03 -0.14 -0.04 1.69 1.60 3mbdA1 LYS 221 HD3 0.05 -0.08 -0.13 -0.04 1.68 1.49 3mbdA1 LYS 221 HE2 0.09 -0.15 -0.06 -0.04 2.99 2.83 3mbdA1 LYS 221 HE3 0.12 0.30 -0.02 -0.04 2.99 3.34 3mbdA1 ALA 222 H -0.20 0.36 0.06 -0.55 8.40 8.07 3mbdA1 ALA 222 HA 0.00 0.15 0.69 -0.75 4.34 4.43 3mbdA1 ALA 222 HB3 -0.14 0.04 -0.14 -0.04 1.41 1.14 3mbdA1 SER 223 H 0.08 0.19 0.13 -0.55 8.46 8.32 3mbdA1 SER 223 HA 0.14 0.04 0.68 -0.75 4.49 4.59 3mbdA1 SER 223 HB2 0.11 0.01 0.14 -0.04 3.95 4.17 3mbdA1 SER 223 HB3 0.15 0.24 0.02 -0.04 3.93 4.30 3mbdA1 TYR 224 H 0.16 0.10 0.11 -0.55 8.29 8.12 3mbdA1 TYR 224 HA 0.02 0.12 0.54 -0.75 4.56 4.49 3mbdA1 TYR 224 HB2 -0.08 -0.06 -0.05 -0.04 3.06 2.83 3mbdA1 TYR 224 HB3 -0.28 0.05 -0.10 -0.04 2.98 2.60 3mbdA1 TYR 224 HD2 -0.21 0.00 -0.02 -0.04 7.15 6.89 3mbdA1 TYR 224 HE2 -0.31 0.00 -0.12 -0.04 6.85 6.38 3mbdA1 VAL 225 H 0.08 0.17 0.09 -0.55 8.24 8.03 3mbdA1 VAL 225 HA 0.06 0.11 0.54 -0.75 4.13 4.09 3mbdA1 VAL 225 HB 0.12 -0.02 0.05 -0.04 2.12 2.23 3mbdA1 VAL 225 HG13 0.23 -0.04 -0.24 -0.04 0.97 0.88 3mbdA1 VAL 225 HG23 0.18 0.05 -0.08 -0.04 0.95 1.05 3mbdA1 THR 226 H -0.03 0.35 0.14 -0.55 8.28 8.19 3mbdA1 THR 226 HA -0.56 0.06 0.46 -0.75 4.39 3.60 3mbdA1 THR 226 HB -1.32 -0.08 0.07 -0.04 4.32 2.95 3mbdA1 THR 226 HG23 -0.50 0.00 -0.38 -0.04 1.22 0.30 3mbdA1 SER 227 H -0.36 0.09 0.02 -0.55 8.46 7.66 3mbdA1 SER 227 HA -0.11 0.11 0.39 -0.75 4.49 4.12 3mbdA1 SER 227 HB2 -0.09 0.05 0.23 -0.04 3.95 4.10 3mbdA1 SER 227 HB3 -0.02 -0.25 0.09 -0.04 3.93 3.71 3mbdA1 GLY 228 H -0.73 0.46 0.26 -0.55 8.43 7.87 3mbdA1 GLY 228 HA2 -0.68 0.22 0.52 -0.51 4.01 3.56 3mbdA1 GLY 228 HA3 -1.20 -0.06 0.30 -0.51 4.01 2.54 3mbdA1 GLN 229 H -0.24 0.65 0.45 -0.55 8.47 8.77 3mbdA1 GLN 229 HA -0.08 0.12 0.35 -0.75 4.36 3.99 3mbdA1 GLN 229 HB2 -0.16 0.04 0.07 -0.04 2.15 2.06 3mbdA1 GLN 229 HB3 -0.13 -0.10 0.09 -0.04 2.02 1.83 3mbdA1 GLN 229 HG2 -0.07 0.00 0.02 -0.04 2.40 2.31 3mbdA1 GLN 229 HG3 -0.06 0.04 0.09 -0.04 2.39 2.42 3mbdA1 GLN 229 HE21 -0.11 -0.01 -0.01 -0.04 6.97 6.80 3mbdA1 GLN 229 HE22 -0.12 -0.04 -0.02 -0.04 7.69 7.48 3mbdA1 LEU 230 H -0.15 0.38 -0.03 -0.55 8.37 8.03 3mbdA1 LEU 230 HA -0.05 0.20 0.71 -0.75 4.35 4.45 3mbdA1 LEU 230 HB2 -0.04 -0.04 -0.30 -0.04 1.64 1.22 3mbdA1 LEU 230 HB3 -0.01 0.01 0.06 -0.04 1.64 1.66 3mbdA1 LEU 230 HG -0.05 -0.15 -0.05 -0.04 1.64 1.35 3mbdA1 LEU 230 HD13 0.05 -0.01 -0.10 -0.04 0.93 0.82 3mbdA1 LEU 230 HD23 -0.02 0.03 -0.07 -0.04 0.89 0.79 3mbdA1 SER 231 H -0.14 0.45 -0.25 -0.55 8.46 7.97 3mbdA1 SER 231 HA -0.04 0.00 0.63 -0.75 4.49 4.32 3mbdA1 SER 231 HB2 -0.16 0.00 0.17 -0.04 3.95 3.92 3mbdA1 SER 231 HB3 -0.10 0.00 0.15 -0.04 3.93 3.93 3mbdA1 ASN 232 H -0.02 0.12 0.13 -0.55 8.53 8.22 3mbdA1 ASN 232 HA -0.03 0.25 0.62 -0.75 4.76 4.84 3mbdA1 GLU 233 H -0.02 -0.07 -0.42 -0.55 8.60 7.54 3mbdA1 GLU 233 HA -0.01 0.08 0.40 -0.75 4.29 4.00 3mbdA1 GLU 233 HB2 0.00 -0.08 0.08 -0.04 2.09 2.06 3mbdA1 GLU 233 HB3 0.02 -0.04 0.09 -0.04 1.99 2.01 3mbdA1 GLU 233 HG2 0.02 0.28 -0.11 -0.04 2.34 2.50 3mbdA1 GLU 233 HG3 0.00 0.04 0.07 -0.04 2.34 2.41 3mbdA1 LYS 234 H -0.04 0.11 0.22 -0.55 8.42 8.16 3mbdA1 LYS 234 HA -0.23 0.18 0.70 -0.75 4.32 4.21 3mbdA1 LYS 234 HB2 -0.08 -0.04 0.04 -0.04 1.87 1.76 3mbdA1 LYS 234 HB3 -0.15 0.02 0.10 -0.04 1.79 1.72 3mbdA1 LYS 234 HG2 -0.06 -0.01 0.10 -0.04 1.46 1.44 3mbdA1 LYS 234 HG3 -0.08 0.00 0.03 -0.04 1.46 1.37 3mbdA1 LYS 234 HD2 -0.10 -0.01 -0.04 -0.04 1.69 1.51 3mbdA1 LYS 234 HD3 -0.08 0.01 -0.30 -0.04 1.68 1.27 3mbdA1 LYS 234 HE2 -0.05 -0.02 -0.00 -0.04 2.99 2.88 3mbdA1 LYS 234 HE3 -0.04 0.20 0.09 -0.04 2.99 3.20 3mbdA1 TYR 235 H -0.60 0.35 0.24 -0.55 8.29 7.73 3mbdA1 TYR 235 HA -0.12 0.10 0.50 -0.75 4.56 4.28 3mbdA1 TYR 235 HB2 -0.23 0.00 0.07 -0.04 3.06 2.86 3mbdA1 TYR 235 HB3 -0.20 0.03 0.02 -0.04 2.98 2.79 3mbdA1 TYR 235 HD2 -0.16 0.01 -0.33 -0.04 7.15 6.63 3mbdA1 TYR 235 HE2 0.02 0.06 -0.08 -0.04 6.85 6.82 3mbdA1 THR 236 H 0.02 0.09 0.19 -0.55 8.28 8.03 3mbdA1 THR 236 HA 0.05 0.29 0.89 -0.75 4.39 4.86 3mbdA1 THR 236 HB 0.03 0.10 0.15 -0.04 4.32 4.56 3mbdA1 THR 236 HG23 -0.01 0.03 -0.11 -0.04 1.22 1.09 3mbdA1 PRO 237 HA 0.09 0.07 0.42 -0.51 4.44 4.51 3mbdA1 PRO 237 HB2 0.13 0.04 0.08 -0.04 2.28 2.49 3mbdA1 PRO 237 HB3 0.20 0.17 -0.06 -0.04 2.02 2.29 3mbdA1 PRO 237 HG2 0.12 0.10 0.06 -0.04 2.03 2.27 3mbdA1 PRO 237 HG3 0.24 0.03 0.03 -0.04 2.03 2.29 3mbdA1 PRO 237 HD2 0.09 0.13 0.23 -0.04 3.68 4.09 3mbdA1 PRO 237 HD3 0.15 0.16 0.20 -0.04 3.65 4.12 3mbdA1 LYS 238 H 0.05 0.12 -0.16 -0.55 8.42 7.88 3mbdA1 LYS 238 HA 0.04 0.17 0.39 -0.75 4.32 4.17 3mbdA1 LYS 238 HB2 0.04 0.07 0.08 -0.04 1.87 2.03 3mbdA1 LYS 238 HB3 0.02 -0.09 0.06 -0.04 1.79 1.75 3mbdA1 LYS 238 HG2 0.02 0.03 -0.03 -0.04 1.46 1.44 3mbdA1 LYS 238 HG3 0.03 -0.02 -0.27 -0.04 1.46 1.15 3mbdA1 LYS 238 HD2 0.04 -0.02 0.08 -0.04 1.69 1.75 3mbdA1 LYS 238 HD3 0.04 0.05 0.02 -0.04 1.68 1.75 3mbdA1 LYS 238 HE2 0.03 0.01 -0.00 -0.04 2.99 2.98 3mbdA1 LYS 238 HE3 0.04 -0.04 -0.01 -0.04 2.99 2.94 3mbdA1 LYS 239 H -0.03 0.05 -0.18 -0.55 8.42 7.70 3mbdA1 LYS 239 HA -0.01 0.10 0.52 -0.75 4.32 4.18 3mbdA1 LYS 239 HB2 -0.08 -0.01 0.14 -0.04 1.87 1.87 3mbdA1 LYS 239 HB3 -0.15 -0.04 0.18 -0.04 1.79 1.75 3mbdA1 LYS 239 HG2 -0.78 0.02 -0.09 -0.04 1.46 0.57 3mbdA1 LYS 239 HG3 -0.26 0.04 0.07 -0.04 1.46 1.27 3mbdA1 LYS 239 HD2 -0.14 0.02 0.06 -0.04 1.69 1.59 3mbdA1 LYS 239 HD3 -0.23 -0.02 0.07 -0.04 1.68 1.46 3mbdA1 LYS 239 HE2 -0.94 -0.03 -0.03 -0.04 2.99 1.94 3mbdA1 LYS 239 HE3 -0.21 0.04 0.00 -0.04 2.99 2.79 3mbdA1 VAL 240 H -0.23 0.46 -0.02 -0.55 8.24 7.90 3mbdA1 VAL 240 HA -0.34 0.13 0.51 -0.75 4.13 3.67 3mbdA1 VAL 240 HB -0.73 0.07 0.13 -0.04 2.12 1.55 3mbdA1 VAL 240 HG13 -0.78 0.03 -0.11 -0.04 0.97 0.07 3mbdA1 VAL 240 HG23 -0.93 0.02 -0.02 -0.04 0.95 -0.02 3mbdA1 ALA 241 H -0.10 0.54 -0.18 -0.55 8.40 8.11 3mbdA1 ALA 241 HA 0.00 0.03 0.40 -0.75 4.34 4.01 3mbdA1 ALA 241 HB3 0.04 0.04 -0.06 -0.04 1.41 1.38 3mbdA1 THR 242 H 0.06 0.60 0.00 -0.55 8.28 8.39 3mbdA1 THR 242 HA 0.09 0.08 0.47 -0.75 4.39 4.28 3mbdA1 THR 242 HB 0.23 -0.01 0.21 -0.04 4.32 4.71 3mbdA1 THR 242 HG23 0.05 -0.01 -0.05 -0.04 1.22 1.17 3mbdA1 PHE 243 H 0.35 0.60 -0.05 -0.55 8.34 8.69 3mbdA1 PHE 243 HA -0.10 0.02 0.36 -0.75 4.62 4.14 3mbdA1 PHE 243 HB2 -0.08 0.14 0.13 -0.04 3.15 3.30 3mbdA1 PHE 243 HB3 0.00 -0.06 -0.03 -0.04 3.06 2.93 3mbdA1 PHE 243 HD2 -0.12 0.02 -0.02 -0.04 7.28 7.12 3mbdA1 PHE 243 HE2 -0.11 -0.06 -0.08 -0.04 7.38 7.09 3mbdA1 PHE 243 HZ -0.11 -0.02 -0.03 -0.04 7.32 7.12 3mbdA1 THR 244 H 0.14 0.63 -0.14 -0.55 8.28 8.36 3mbdA1 THR 244 HA 0.19 -0.03 0.42 -0.75 4.39 4.22 3mbdA1 THR 244 HB 0.10 0.12 0.17 -0.04 4.32 4.67 3mbdA1 THR 244 HG23 0.22 0.00 -0.06 -0.04 1.22 1.33 3mbdA1 LEU 245 H 0.15 0.67 0.01 -0.55 8.37 8.65 3mbdA1 LEU 245 HA 0.24 0.01 0.42 -0.75 4.35 4.27 3mbdA1 LEU 245 HB2 0.18 0.04 0.16 -0.04 1.64 1.97 3mbdA1 LEU 245 HB3 0.14 0.05 0.15 -0.04 1.64 1.93 3mbdA1 LEU 245 HG 0.18 -0.07 -0.15 -0.04 1.64 1.55 3mbdA1 LEU 245 HD13 0.35 -0.01 0.01 -0.04 0.93 1.23 3mbdA1 LEU 245 HD23 0.12 0.05 -0.08 -0.04 0.89 0.93 3mbdA1 ARG 246 H 0.13 0.58 -0.15 -0.55 8.46 8.47 3mbdA1 ARG 246 HA 0.12 0.04 0.46 -0.75 4.34 4.21 3mbdA1 ARG 246 HB2 0.08 0.06 0.15 -0.04 1.90 2.16 3mbdA1 ARG 246 HB3 0.15 -0.06 -0.05 -0.04 1.80 1.80 3mbdA1 ARG 246 HG2 0.04 -0.02 0.04 -0.04 1.67 1.68 3mbdA1 ARG 246 HG3 0.02 0.15 0.10 -0.04 1.67 1.90 3mbdA1 ARG 246 HD2 -0.29 -0.04 -0.04 -0.04 3.22 2.80 3mbdA1 ARG 246 HD3 -0.07 -0.03 -0.02 -0.04 3.22 3.05 3mbdA1 ALA 247 H 0.25 0.51 -0.18 -0.55 8.40 8.42 3mbdA1 ALA 247 HA 0.01 -0.00 0.46 -0.75 4.34 4.05 3mbdA1 ALA 247 HB3 0.08 0.01 0.09 -0.04 1.41 1.55 3mbdA1 LEU 248 H 0.13 0.49 -0.20 -0.55 8.37 8.24 3mbdA1 LEU 248 HA -0.07 -0.02 0.42 -0.75 4.35 3.92 3mbdA1 LEU 248 HB2 0.14 0.11 0.15 -0.04 1.64 2.00 3mbdA1 LEU 248 HB3 -0.48 -0.01 -0.01 -0.04 1.64 1.09 3mbdA1 LEU 248 HG 0.06 0.11 0.01 -0.04 1.64 1.78 3mbdA1 LEU 248 HD13 0.09 -0.02 -0.11 -0.04 0.93 0.85 3mbdA1 LEU 248 HD23 -0.25 -0.03 -0.07 -0.04 0.89 0.50 3mbdA1 LEU 249 H 0.26 0.72 0.02 -0.55 8.37 8.83 3mbdA1 LEU 249 HA 0.46 0.06 0.48 -0.75 4.35 4.59 3mbdA1 LEU 249 HB2 0.16 0.03 0.10 -0.04 1.64 1.89 3mbdA1 LEU 249 HB3 0.13 -0.07 0.00 -0.04 1.64 1.66 3mbdA1 LEU 249 HG 0.31 0.08 0.03 -0.04 1.64 2.03 3mbdA1 LEU 249 HD13 0.09 -0.03 -0.09 -0.04 0.93 0.86 3mbdA1 LEU 249 HD23 0.02 0.01 -0.06 -0.04 0.89 0.81 3mbdA1 SER 250 H 0.11 0.40 -0.41 -0.55 8.46 8.02 3mbdA1 SER 250 HA 0.07 0.05 0.61 -0.75 4.49 4.46 3mbdA1 SER 250 HB2 0.01 0.09 0.10 -0.04 3.95 4.12 3mbdA1 SER 250 HB3 0.01 -0.11 0.07 -0.04 3.93 3.85 3mbdA1 THR 251 H 0.06 0.24 -0.36 -0.55 8.28 7.68 3mbdA1 THR 251 HA 0.01 0.16 0.95 -0.75 4.39 4.76 3mbdA1 THR 251 HB -0.03 -0.12 -0.19 -0.04 4.32 3.94 3mbdA1 THR 251 HG23 -0.04 -0.02 -0.06 -0.04 1.22 1.06 3mbdA1 ILE 252 H 0.08 0.63 0.13 -0.55 8.25 8.54 3mbdA1 ILE 252 HA -0.03 0.14 0.69 -0.75 4.18 4.23 3mbdA1 ILE 252 HB -0.45 0.06 0.11 -0.04 1.89 1.58 3mbdA1 ILE 252 HG12 -0.22 0.01 0.07 -0.04 1.49 1.30 3mbdA1 ILE 252 HG13 -0.55 -0.06 -0.03 -0.04 1.21 0.53 3mbdA1 ILE 252 HG23 -0.48 0.02 -0.12 -0.04 0.93 0.31 3mbdA1 ILE 252 HD13 -0.16 0.01 -0.21 -0.04 0.88 0.47 3mbdA1 PRO 253 HA 0.13 0.05 0.40 -0.51 4.44 4.52 3mbdA1 PRO 253 HB2 0.06 -0.08 0.04 -0.04 2.28 2.26 3mbdA1 PRO 253 HB3 0.05 -0.01 0.10 -0.04 2.02 2.12 3mbdA1 PRO 253 HG2 0.02 0.03 0.08 -0.04 2.03 2.12 3mbdA1 PRO 253 HG3 0.04 0.08 0.06 -0.04 2.03 2.16 3mbdA1 PRO 253 HD2 0.01 0.04 0.23 -0.04 3.68 3.92 3mbdA1 PRO 253 HD3 0.02 0.53 0.39 -0.04 3.65 4.56 3mbdA1 CYS 254 H 0.08 0.12 0.16 -0.55 8.50 8.31 3mbdA1 CYS 254 HA 0.01 0.07 0.46 -0.75 4.58 4.37 3mbdA1 CYS 254 HB2 0.00 -0.05 0.08 -0.04 2.97 2.96 3mbdA1 CYS 254 HB3 -0.04 0.04 0.02 -0.04 2.97 2.95 3mbdA1 GLY 255 H 0.05 -0.04 -0.38 -0.55 8.43 7.52 3mbdA1 GLY 255 HA2 -0.01 0.06 0.25 -0.51 4.01 3.80 3mbdA1 GLY 255 HA3 -0.03 -0.08 0.14 -0.51 4.01 3.53 3mbdA1 ILE 256 H 0.13 0.23 -0.37 -0.55 8.25 7.69 3mbdA1 ILE 256 HA -0.01 0.26 0.50 -0.75 4.18 4.17 3mbdA1 ILE 256 HB 0.05 0.09 -0.02 -0.04 1.89 1.97 3mbdA1 ILE 256 HG12 -0.01 -0.13 -0.04 -0.04 1.49 1.28 3mbdA1 ILE 256 HG13 -0.08 -0.07 -0.01 -0.04 1.21 1.01 3mbdA1 ILE 256 HG23 -0.15 -0.01 -0.16 -0.04 0.93 0.57 3mbdA1 ILE 256 HD13 -0.06 0.05 -0.02 -0.04 0.88 0.80 3mbdA1 PRO 257 HA 0.07 0.14 0.45 -0.51 4.44 4.59 3mbdA1 PRO 257 HB2 -0.01 -0.04 -0.08 -0.04 2.28 2.11 3mbdA1 PRO 257 HB3 -0.01 0.05 0.11 -0.04 2.02 2.14 3mbdA1 PRO 257 HG2 -0.04 -0.05 0.03 -0.04 2.03 1.92 3mbdA1 PRO 257 HG3 -0.03 0.12 0.01 -0.04 2.03 2.08 3mbdA1 PRO 257 HD2 -0.04 0.33 0.38 -0.04 3.68 4.31 3mbdA1 PRO 257 HD3 -0.04 0.16 0.35 -0.04 3.65 4.07 3mbdA1 GLY 258 H -0.03 0.25 -0.01 -0.55 8.43 8.11 3mbdA1 GLY 258 HA2 0.07 0.19 0.68 -0.51 4.01 4.44 3mbdA1 GLY 258 HA3 -0.04 0.05 0.19 -0.51 4.01 3.70 3mbdA1 ILE 259 H -0.10 0.85 0.27 -0.55 8.25 8.72 3mbdA1 ILE 259 HA -0.32 0.00 0.89 -0.75 4.18 4.00 3mbdA1 ILE 259 HB -0.38 0.00 0.15 -0.04 1.89 1.62 3mbdA1 ILE 259 HG12 -0.55 0.00 -0.03 -0.04 1.49 0.87 3mbdA1 ILE 259 HG13 -0.54 -0.03 -0.34 -0.04 1.21 0.26 3mbdA1 ILE 259 HG23 -0.76 0.00 -0.14 -0.04 0.93 -0.01 3mbdA1 ILE 259 HD13 -1.22 0.02 -0.10 -0.04 0.88 -0.46 3mbdA1 VAL 260 H -0.31 0.73 0.20 -0.55 8.24 8.32 3mbdA1 VAL 260 HA -0.25 0.22 0.43 -0.75 4.13 3.78 3mbdA1 VAL 260 HB -0.18 -0.07 -0.60 -0.04 2.12 1.23 3mbdA1 VAL 260 HG13 -0.21 0.01 -0.37 -0.04 0.97 0.35 3mbdA1 VAL 260 HG23 -0.12 -0.01 -0.20 -0.04 0.95 0.58 3mbdA1 PHE 261 H -0.06 0.68 0.23 -0.55 8.34 8.63 3mbdA1 PHE 261 HA -0.12 0.20 0.60 -0.75 4.62 4.55 3mbdA1 PHE 261 HB2 0.02 -0.00 0.08 -0.04 3.15 3.20 3mbdA1 PHE 261 HB3 -0.65 0.01 -0.02 -0.04 3.06 2.37 3mbdA1 PHE 261 HD2 -0.18 0.15 -0.16 -0.04 7.28 7.05 3mbdA1 PHE 261 HE2 0.02 0.05 -0.15 -0.04 7.38 7.26 3mbdA1 PHE 261 HZ 0.05 0.04 -0.12 -0.04 7.32 7.24 3mbdA1 LEU 262 H 0.13 0.57 0.23 -0.55 8.37 8.75 3mbdA1 LEU 262 HA 0.34 0.28 0.81 -0.75 4.35 5.02 3mbdA1 LEU 262 HB2 0.16 -0.20 0.07 -0.04 1.64 1.63 3mbdA1 LEU 262 HB3 0.12 0.11 -0.05 -0.04 1.64 1.78 3mbdA1 LEU 262 HG 0.14 0.15 -0.10 -0.04 1.64 1.79 3mbdA1 LEU 262 HD13 0.16 -0.03 -0.23 -0.04 0.93 0.78 3mbdA1 LEU 262 HD23 0.08 0.00 -0.33 -0.04 0.89 0.60 3mbdA1 SER 263 H 0.29 -0.01 0.22 -0.55 8.46 8.41 3mbdA1 SER 263 HA 0.19 0.29 0.64 -0.75 4.49 4.85 3mbdA1 SER 263 HB2 -0.14 0.15 0.03 -0.04 3.95 3.94 3mbdA1 SER 263 HB3 -0.63 0.12 0.06 -0.04 3.93 3.44 3mbdA1 GLY 264 H 0.13 0.00 0.06 -0.55 8.43 8.07 3mbdA1 GLY 264 HA2 0.11 0.02 0.24 -0.51 4.01 3.87 3mbdA1 GLY 264 HA3 0.13 0.18 -0.04 -0.51 4.01 3.77 3mbdA1 GLY 265 H 0.03 -0.01 -0.17 -0.55 8.43 7.73 3mbdA1 GLY 265 HA2 -0.02 -0.02 0.30 -0.51 4.01 3.76 3mbdA1 GLY 265 HA3 -0.09 0.16 0.80 -0.51 4.01 4.36 3mbdA1 HIS 266 H 0.00 0.50 0.02 -0.55 8.41 8.39 3mbdA1 HIS 266 HA 0.02 0.10 0.56 -0.75 4.63 4.55 3mbdA1 HIS 266 HB2 0.02 0.08 0.12 -0.04 3.26 3.45 3mbdA1 HIS 266 HB3 -0.04 -0.11 0.05 -0.04 3.20 3.06 3mbdA1 HIS 266 HD2 0.28 0.10 -0.02 -0.04 6.97 7.29 3mbdA1 HIS 266 HE1 0.10 0.06 -0.09 -0.04 7.75 7.77 3mbdA1 GLY 267 H 0.01 0.12 0.13 -0.55 8.43 8.14 3mbdA1 GLY 267 HA2 -0.05 0.15 0.45 -0.51 4.01 4.06 3mbdA1 GLY 267 HA3 -0.07 -0.00 0.35 -0.51 4.01 3.77 3mbdA1 SER 268 H -0.08 0.22 0.13 -0.55 8.46 8.18 3mbdA1 SER 268 HA -0.22 0.03 0.56 -0.75 4.49 4.11 3mbdA1 SER 268 HB2 -0.07 0.04 0.22 -0.04 3.95 4.09 3mbdA1 SER 268 HB3 -0.08 -0.07 0.16 -0.04 3.93 3.90 3mbdA1 GLU 269 H -0.13 0.09 -0.10 -0.55 8.60 7.92 3mbdA1 GLU 269 HA -0.16 0.00 0.33 -0.75 4.29 3.70 3mbdA1 GLU 269 HB2 -0.13 -0.06 0.04 -0.04 2.09 1.90 3mbdA1 GLU 269 HB3 -0.13 0.00 0.02 -0.04 1.99 1.84 3mbdA1 GLU 269 HG2 -0.08 0.10 0.02 -0.04 2.34 2.35 3mbdA1 GLU 269 HG3 -0.09 0.01 0.04 -0.04 2.34 2.26 3mbdA1 ASP 270 H -0.24 0.03 -0.27 -0.55 8.40 7.37 3mbdA1 ASP 270 HA -0.60 0.11 0.46 -0.75 4.63 3.84 3mbdA1 ASP 270 HB2 -0.30 -0.05 0.10 -0.04 2.71 2.42 3mbdA1 ASP 270 HB3 -0.98 0.07 -0.04 -0.04 2.70 1.71 3mbdA1 ALA 271 H -0.36 0.68 -0.17 -0.55 8.40 8.00 3mbdA1 ALA 271 HA -0.37 0.04 0.32 -0.75 4.34 3.58 3mbdA1 ALA 271 HB3 -0.40 0.01 0.04 -0.04 1.41 1.02 3mbdA1 ILE 272 H -0.26 0.46 -0.24 -0.55 8.25 7.67 3mbdA1 ILE 272 HA 0.08 0.09 0.40 -0.75 4.18 4.00 3mbdA1 ILE 272 HB -0.16 0.02 0.09 -0.04 1.89 1.79 3mbdA1 ILE 272 HG12 0.03 0.01 -0.04 -0.04 1.49 1.45 3mbdA1 ILE 272 HG13 -0.12 -0.06 -0.00 -0.04 1.21 0.99 3mbdA1 ILE 272 HG23 -0.14 0.01 -0.19 -0.04 0.93 0.56 3mbdA1 ILE 272 HD13 -0.11 -0.01 -0.05 -0.04 0.88 0.67 3mbdA1 GLY 273 H -0.30 0.40 -0.16 -0.55 8.43 7.82 3mbdA1 GLY 273 HA2 -0.16 0.04 0.39 -0.51 4.01 3.77 3mbdA1 GLY 273 HA3 -0.20 0.03 0.33 -0.51 4.01 3.66 3mbdA1 PHE 274 H -0.48 0.68 -0.09 -0.55 8.34 7.90 3mbdA1 PHE 274 HA -0.22 -0.02 0.55 -0.75 4.62 4.18 3mbdA1 PHE 274 HB2 -1.09 0.12 0.07 -0.04 3.15 2.21 3mbdA1 PHE 274 HB3 -0.90 -0.02 -0.02 -0.04 3.06 2.08 3mbdA1 PHE 274 HD2 -0.76 -0.03 -0.06 -0.04 7.28 6.38 3mbdA1 PHE 274 HE2 -0.42 -0.04 -0.11 -0.04 7.38 6.77 3mbdA1 PHE 274 HZ 0.09 -0.01 -0.08 -0.04 7.32 7.28 3mbdA1 LEU 275 H 0.05 0.34 -0.29 -0.55 8.37 7.92 3mbdA1 LEU 275 HA 0.19 0.04 0.33 -0.75 4.35 4.15 3mbdA1 LEU 275 HB2 0.41 -0.02 0.06 -0.04 1.64 2.05 3mbdA1 LEU 275 HB3 0.15 0.07 0.13 -0.04 1.64 1.96 3mbdA1 LEU 275 HG 0.17 0.13 -0.58 -0.04 1.64 1.32 3mbdA1 LEU 275 HD13 0.38 0.03 -0.14 -0.04 0.93 1.16 3mbdA1 LEU 275 HD23 0.22 -0.02 -0.09 -0.04 0.89 0.95 3mbdA1 ASN 276 H 0.01 0.49 -0.04 -0.55 8.53 8.45 3mbdA1 ASN 276 HA 0.03 0.29 0.61 -0.75 4.76 4.93 3mbdA1 ASN 276 HB2 -0.11 0.01 0.17 -0.04 2.88 2.91 3mbdA1 ASN 276 HB3 -0.06 0.03 0.12 -0.04 2.79 2.84 3mbdA1 ASN 276 HD21 0.09 -0.02 -0.13 -0.04 7.03 6.93 3mbdA1 ASN 276 HD22 -0.01 0.02 -0.12 -0.04 7.74 7.59 3mbdA1 ALA 277 H 0.06 0.46 -0.26 -0.55 8.40 8.11 3mbdA1 ALA 277 HA 0.11 0.01 0.35 -0.75 4.34 4.06 3mbdA1 ALA 277 HB3 0.09 -0.02 0.04 -0.04 1.41 1.48 3mbdA1 ILE 278 H 0.08 0.52 -0.16 -0.55 8.25 8.13 3mbdA1 ILE 278 HA 0.10 -0.04 0.39 -0.75 4.18 3.86 3mbdA1 ILE 278 HB 0.04 -0.07 0.12 -0.04 1.89 1.94 3mbdA1 ILE 278 HG12 0.22 0.10 0.03 -0.04 1.49 1.79 3mbdA1 ILE 278 HG13 0.14 0.00 0.16 -0.04 1.21 1.47 3mbdA1 ILE 278 HG23 0.18 0.05 0.03 -0.04 0.93 1.15 3mbdA1 ILE 278 HD13 0.25 -0.03 -0.06 -0.04 0.88 1.00 3mbdA1 ASN 279 H 0.12 0.41 -0.22 -0.55 8.53 8.29 3mbdA1 ASN 279 HA 0.12 0.10 0.51 -0.75 4.76 4.74 3mbdA1 ASN 279 HB2 0.10 0.14 0.21 -0.04 2.88 3.29 3mbdA1 ASN 279 HB3 0.09 -0.06 -0.14 -0.04 2.79 2.63 3mbdA1 ASN 279 HD21 0.20 0.44 0.23 -0.04 7.03 7.86 3mbdA1 ASN 279 HD22 0.16 0.11 0.08 -0.04 7.74 8.05 3mbdA1 MET 280 H 0.09 0.25 -0.32 -0.55 8.47 7.94 3mbdA1 MET 280 HA 0.07 0.17 0.88 -0.75 4.52 4.89 3mbdA1 MET 280 HB2 0.10 0.01 0.05 -0.04 2.15 2.26 3mbdA1 MET 280 HB3 0.08 -0.12 0.10 -0.04 2.03 2.06 3mbdA1 MET 280 HG2 0.11 0.14 0.09 -0.04 2.63 2.93 3mbdA1 MET 280 HG3 0.12 0.27 0.04 -0.04 2.56 2.95 3mbdA1 MET 280 HE3 0.25 -0.03 -0.12 -0.04 2.10 2.16 3mbdA1 GLU 281 H 0.09 0.29 -0.24 -0.55 8.60 8.19 3mbdA1 GLU 281 HA 0.06 -0.12 0.55 -0.75 4.29 4.03 3mbdA1 GLU 281 HB2 0.10 0.27 0.16 -0.04 2.09 2.57 3mbdA1 GLU 281 HB3 0.07 0.09 0.01 -0.04 1.99 2.13 3mbdA1 GLU 281 HG2 0.08 0.14 0.05 -0.04 2.34 2.56 3mbdA1 GLU 281 HG3 0.08 -0.05 -0.12 -0.04 2.34 2.22 3mbdA1 ARG 282 H 0.04 -0.01 0.19 -0.55 8.46 8.13 3mbdA1 ARG 282 HA 0.02 0.17 0.67 -0.75 4.34 4.45 3mbdA1 ARG 282 HB2 0.02 -0.06 0.10 -0.04 1.90 1.92 3mbdA1 ARG 282 HB3 0.01 -0.07 0.09 -0.04 1.80 1.78 3mbdA1 ARG 282 HG2 0.02 0.05 0.02 -0.04 1.67 1.71 3mbdA1 ARG 282 HG3 0.03 0.10 0.02 -0.04 1.67 1.77 3mbdA1 ARG 282 HD2 0.02 -0.04 0.04 -0.04 3.22 3.19 3mbdA1 ARG 282 HD3 0.01 -0.04 0.02 -0.04 3.22 3.17 3mbdA1 GLY 283 H -0.00 0.06 -0.03 -0.55 8.43 7.92 3mbdA1 GLY 283 HA2 -0.00 -0.10 0.34 -0.51 4.01 3.74 3mbdA1 GLY 283 HA3 0.02 0.21 0.74 -0.51 4.01 4.47 3mbdA1 CYS 284 H -0.04 0.05 0.13 -0.55 8.50 8.09 3mbdA1 CYS 284 HA -0.09 0.06 0.28 -0.75 4.58 4.08 3mbdA1 CYS 284 HB2 -0.07 -0.01 0.11 -0.04 2.97 2.95 3mbdA1 CYS 284 HB3 -0.10 0.05 0.00 -0.04 2.97 2.88 3mbdA1 ARG 285 H -0.20 0.30 0.25 -0.55 8.46 8.25 3mbdA1 ARG 285 HA -0.59 0.00 0.63 -0.75 4.34 3.63 3mbdA1 ARG 285 HB2 -1.52 0.00 0.01 -0.04 1.90 0.36 3mbdA1 ARG 285 HB3 -0.92 0.07 -0.02 -0.04 1.80 0.90 3mbdA1 ARG 285 HG2 -0.17 0.24 -0.15 -0.04 1.67 1.56 3mbdA1 ARG 285 HG3 -0.21 0.00 0.04 -0.04 1.67 1.46 3mbdA1 ARG 285 HD2 -0.11 0.24 -0.12 -0.04 3.22 3.19 3mbdA1 ARG 285 HD3 0.12 -0.09 -0.10 -0.04 3.22 3.10 3mbdA1 THR 286 H -0.94 0.14 0.18 -0.55 8.28 7.11 3mbdA1 THR 286 HA -0.21 0.13 0.76 -0.75 4.39 4.31 3mbdA1 THR 286 HB -0.12 0.08 0.08 -0.04 4.32 4.32 3mbdA1 THR 286 HG23 -0.15 -0.04 -0.02 -0.04 1.22 0.96 3mbdA1 TRP 287 H -1.15 -0.11 0.04 -0.55 7.97 6.20 3mbdA1 TRP 287 HA -0.03 0.27 0.38 -0.75 4.62 4.48 3mbdA1 TRP 287 HB2 -0.04 -0.00 -0.21 -0.04 3.23 2.94 3mbdA1 TRP 287 HB3 -0.04 0.17 -0.40 -0.04 3.23 2.91 3mbdA1 TRP 287 HD1 -0.03 0.29 -0.07 -0.04 7.22 7.37 3mbdA1 TRP 287 HE1 -0.01 0.29 -0.32 -0.04 10.20 10.11 3mbdA1 TRP 287 HE3 0.01 0.07 -0.23 -0.04 7.59 7.40 3mbdA1 TRP 287 HZ2 0.01 0.19 -0.08 -0.04 7.44 7.52 3mbdA1 TRP 287 HZ3 0.06 0.01 -0.10 -0.04 7.13 7.06 3mbdA1 TRP 287 HH2 0.04 -0.04 -0.25 -0.04 7.19 6.90 3mbdA1 SER 288 H 0.15 0.51 0.33 -0.55 8.46 8.90 3mbdA1 SER 288 HA 0.12 0.10 0.71 -0.75 4.49 4.66 3mbdA1 SER 288 HB2 0.02 -0.09 0.13 -0.04 3.95 3.98 3mbdA1 SER 288 HB3 0.03 0.04 0.05 -0.04 3.93 4.01 3mbdA1 LEU 289 H 0.14 0.30 0.16 -0.55 8.37 8.42 3mbdA1 LEU 289 HA 0.09 0.11 0.91 -0.75 4.35 4.70 3mbdA1 LEU 289 HB2 0.24 0.09 0.19 -0.04 1.64 2.12 3mbdA1 LEU 289 HB3 0.42 -0.08 0.04 -0.04 1.64 1.98 3mbdA1 LEU 289 HG 0.39 0.08 -0.31 -0.04 1.64 1.76 3mbdA1 LEU 289 HD13 0.33 -0.00 -0.09 -0.04 0.93 1.12 3mbdA1 LEU 289 HD23 0.31 -0.02 -0.06 -0.04 0.89 1.07 3mbdA1 SER 290 H -0.04 0.65 0.24 -0.55 8.46 8.77 3mbdA1 SER 290 HA 0.14 0.23 0.91 -0.75 4.49 5.01 3mbdA1 SER 290 HB2 -0.05 0.08 -0.15 -0.04 3.95 3.78 3mbdA1 SER 290 HB3 -0.18 -0.05 0.04 -0.04 3.93 3.71 3mbdA1 PHE 291 H -0.53 0.30 0.24 -0.55 8.34 7.80 3mbdA1 PHE 291 HA -0.29 0.09 1.01 -0.75 4.62 4.68 3mbdA1 PHE 291 HB2 -2.12 -0.09 -0.01 -0.04 3.15 0.89 3mbdA1 PHE 291 HB3 -0.68 0.07 -0.14 -0.04 3.06 2.27 3mbdA1 PHE 291 HD2 -0.25 -0.00 -0.11 -0.04 7.28 6.87 3mbdA1 PHE 291 HE2 -0.02 0.12 -0.25 -0.04 7.38 7.19 3mbdA1 PHE 291 HZ 0.02 0.25 -0.02 -0.04 7.32 7.53 3mbdA1 SER 292 H -0.09 0.81 -0.08 -0.55 8.46 8.56 3mbdA1 SER 292 HA -0.02 0.25 0.51 -0.75 4.49 4.48 3mbdA1 SER 292 HB2 -0.07 0.10 -0.14 -0.04 3.95 3.80 3mbdA1 SER 292 HB3 0.02 0.00 -0.10 -0.04 3.93 3.81 3mbdA1 PHE 293 H 0.30 0.58 0.13 -0.55 8.34 8.80 3mbdA1 PHE 293 HA 0.15 -0.05 0.88 -0.75 4.62 4.85 3mbdA1 PHE 293 HB2 0.18 0.18 0.08 -0.04 3.15 3.55 3mbdA1 PHE 293 HB3 0.11 -0.29 -0.07 -0.04 3.06 2.77 3mbdA1 PHE 293 HD2 0.02 -0.01 -0.16 -0.04 7.28 7.09 3mbdA1 PHE 293 HE2 0.05 0.07 -0.28 -0.04 7.38 7.18 3mbdA1 PHE 293 HZ 0.23 0.18 -0.21 -0.04 7.32 7.48 3mbdA1 ALA 294 H 0.23 -0.02 0.18 -0.55 8.40 8.25 3mbdA1 ALA 294 HA 0.17 0.52 0.90 -0.75 4.34 5.18 3mbdA1 ALA 294 HB3 0.12 -0.03 0.12 -0.04 1.41 1.58 3mbdA1 ARG 295 H 0.10 0.10 0.16 -0.55 8.46 8.27 3mbdA1 ARG 295 HA 0.10 0.08 0.25 -0.75 4.34 4.02 3mbdA1 ARG 295 HB2 0.04 -0.10 0.12 -0.04 1.90 1.92 3mbdA1 ARG 295 HB3 0.03 0.10 -0.00 -0.04 1.80 1.89 3mbdA1 ARG 295 HG2 0.06 0.10 0.01 -0.04 1.67 1.80 3mbdA1 ARG 295 HG3 0.08 -0.06 0.06 -0.04 1.67 1.70 3mbdA1 ARG 295 HD2 0.04 0.07 -0.01 -0.04 3.22 3.28 3mbdA1 ARG 295 HD3 0.05 0.09 -0.02 -0.04 3.22 3.30 3mbdA1 ALA 296 H -0.03 -0.01 -0.16 -0.55 8.40 7.65 3mbdA1 ALA 296 HA -0.12 -0.01 0.31 -0.75 4.34 3.77 3mbdA1 ALA 296 HB3 -0.58 0.04 0.03 -0.04 1.41 0.86 3mbdA1 LEU 297 H 0.13 0.17 -0.45 -0.55 8.37 7.67 3mbdA1 LEU 297 HA 0.07 0.21 0.78 -0.75 4.35 4.65 3mbdA1 LEU 297 HB2 0.20 0.08 -0.01 -0.04 1.64 1.87 3mbdA1 LEU 297 HB3 0.14 0.05 -0.01 -0.04 1.64 1.78 3mbdA1 LEU 297 HG 0.36 -0.19 -0.15 -0.04 1.64 1.62 3mbdA1 LEU 297 HD13 0.32 0.06 -0.00 -0.04 0.93 1.26 3mbdA1 LEU 297 HD23 0.02 0.03 -0.15 -0.04 0.89 0.75 3mbdA1 THR 298 H 0.13 0.26 -0.00 -0.55 8.28 8.11 3mbdA1 THR 298 HA 0.16 0.23 0.94 -0.75 4.39 4.96 3mbdA1 THR 298 HB 0.43 -0.03 0.05 -0.04 4.32 4.73 3mbdA1 THR 298 HG23 0.10 0.04 -0.14 -0.04 1.22 1.19 3mbdA1 ASP 299 H 0.10 0.62 0.14 -0.55 8.40 8.71 3mbdA1 ASP 299 HA 0.10 0.06 0.52 -0.75 4.63 4.56 3mbdA1 ASP 299 HB2 0.03 0.08 0.11 -0.04 2.71 2.89 3mbdA1 ASP 299 HB3 0.04 0.04 -0.07 -0.04 2.70 2.66 3mbdA1 GLY 300 H 0.07 0.18 -0.25 -0.55 8.43 7.89 3mbdA1 GLY 300 HA2 0.05 0.09 0.39 -0.51 4.01 4.03 3mbdA1 GLY 300 HA3 0.05 0.11 0.20 -0.51 4.01 3.86 3mbdA1 VAL 301 H 0.14 0.10 -0.35 -0.55 8.24 7.58 3mbdA1 VAL 301 HA 0.14 0.10 0.45 -0.75 4.13 4.06 3mbdA1 VAL 301 HB 0.32 0.08 0.14 -0.04 2.12 2.62 3mbdA1 VAL 301 HG13 0.19 -0.01 -0.15 -0.04 0.97 0.96 3mbdA1 VAL 301 HG23 0.10 0.06 0.07 -0.04 0.95 1.15 3mbdA1 LEU 302 H 0.23 0.52 -0.10 -0.55 8.37 8.48 3mbdA1 LEU 302 HA 0.33 -0.03 0.42 -0.75 4.35 4.31 3mbdA1 LEU 302 HB2 0.09 0.10 0.14 -0.04 1.64 1.92 3mbdA1 LEU 302 HB3 0.03 0.02 -0.07 -0.04 1.64 1.57 3mbdA1 LEU 302 HG -0.01 0.06 0.01 -0.04 1.64 1.66 3mbdA1 LEU 302 HD13 0.01 -0.02 -0.11 -0.04 0.93 0.77 3mbdA1 LEU 302 HD23 -0.38 -0.01 -0.05 -0.04 0.89 0.41 3mbdA1 GLU 303 H 0.08 0.53 -0.15 -0.55 8.60 8.52 3mbdA1 GLU 303 HA 0.00 0.05 0.39 -0.75 4.29 3.98 3mbdA1 GLU 303 HB2 0.04 -0.01 0.12 -0.04 2.09 2.21 3mbdA1 GLU 303 HB3 0.02 -0.01 0.01 -0.04 1.99 1.96 3mbdA1 GLU 303 HG2 0.01 0.00 0.01 -0.04 2.34 2.32 3mbdA1 GLU 303 HG3 0.03 0.00 0.04 -0.04 2.34 2.37 3mbdA1 THR 304 H 0.11 0.40 -0.32 -0.55 8.28 7.92 3mbdA1 THR 304 HA 0.05 0.07 0.57 -0.75 4.39 4.33 3mbdA1 THR 304 HB 0.12 -0.01 0.13 -0.04 4.32 4.53 3mbdA1 THR 304 HG23 0.07 -0.01 -0.19 -0.04 1.22 1.05 3mbdA1 TRP 305 H 0.30 0.65 0.05 -0.55 7.97 8.42 3mbdA1 TRP 305 HA -0.00 -0.01 0.28 -0.75 4.62 4.13 3mbdA1 TRP 305 HB2 0.04 0.00 0.06 -0.04 3.23 3.29 3mbdA1 TRP 305 HB3 -0.01 0.07 0.19 -0.04 3.23 3.44 3mbdA1 TRP 305 HD1 -0.01 0.16 -0.16 -0.04 7.22 7.16 3mbdA1 TRP 305 HE1 -0.03 -0.01 -0.44 -0.04 10.20 9.68 3mbdA1 TRP 305 HE3 -0.14 0.06 -0.04 -0.04 7.59 7.43 3mbdA1 TRP 305 HZ2 -0.07 0.00 -0.09 -0.04 7.44 7.24 3mbdA1 TRP 305 HZ3 -0.44 0.00 -0.05 -0.04 7.13 6.60 3mbdA1 TRP 305 HH2 -0.18 0.11 0.02 -0.04 7.19 7.10 3mbdA1 ARG 306 H -0.10 0.54 -0.02 -0.55 8.46 8.33 3mbdA1 ARG 306 HA -0.40 0.09 0.27 -0.75 4.34 3.54 3mbdA1 ARG 306 HB2 -0.18 0.13 -0.10 -0.04 1.90 1.70 3mbdA1 ARG 306 HB3 -0.22 -0.02 0.18 -0.04 1.80 1.69 3mbdA1 ARG 306 HG2 -0.07 0.07 -0.42 -0.04 1.67 1.21 3mbdA1 ARG 306 HG3 -0.07 -0.02 -0.11 -0.04 1.67 1.43 3mbdA1 ARG 306 HD2 -0.11 -0.05 0.05 -0.04 3.22 3.07 3mbdA1 ARG 306 HD3 -0.14 0.01 0.08 -0.04 3.22 3.13 3mbdA1 GLY 307 H -2.74 0.01 -0.41 -0.55 8.43 4.75 3mbdA1 GLY 307 HA2 -1.75 -0.07 0.21 -0.51 4.01 1.88 3mbdA1 GLY 307 HA3 -0.84 0.09 0.44 -0.51 4.01 3.19 3mbdA1 ASP 308 H -0.44 0.53 -0.29 -0.55 8.40 7.65 3mbdA1 ASP 308 HA -0.01 0.11 0.89 -0.75 4.63 4.87 3mbdA1 ASP 308 HB2 -0.10 0.13 -0.05 -0.04 2.71 2.64 3mbdA1 ASP 308 HB3 -0.04 0.19 0.14 -0.04 2.70 2.95 3mbdA1 ASP 309 H 0.12 0.24 0.11 -0.55 8.40 8.32 3mbdA1 ASP 309 HA 0.20 0.05 0.34 -0.75 4.63 4.46 3mbdA1 ASP 309 HB2 0.07 0.02 0.11 -0.04 2.71 2.86 3mbdA1 ASP 309 HB3 0.06 0.03 0.03 -0.04 2.70 2.78 3mbdA1 SER 310 H 0.07 0.10 -0.32 -0.55 8.46 7.76 3mbdA1 SER 310 HA 0.05 0.08 0.43 -0.75 4.49 4.30 3mbdA1 SER 310 HB2 0.03 0.03 0.13 -0.04 3.95 4.10 3mbdA1 SER 310 HB3 0.03 -0.01 0.08 -0.04 3.93 3.99 3mbdA1 ASN 311 H 0.14 0.58 -0.31 -0.55 8.53 8.39 3mbdA1 ASN 311 HA 0.08 0.14 0.88 -0.75 4.76 5.10 3mbdA1 ASN 311 HB2 0.22 0.20 0.22 -0.04 2.88 3.47 3mbdA1 ASN 311 HB3 0.14 0.01 0.04 -0.04 2.79 2.94 3mbdA1 ASN 311 HD21 -0.01 -0.10 0.01 -0.04 7.03 6.88 3mbdA1 ASN 311 HD22 -0.01 0.46 0.13 -0.04 7.74 8.28 3mbdA1 ILE 312 H 0.10 0.49 -0.15 -0.55 8.25 8.15 3mbdA1 ILE 312 HA 0.02 0.04 0.26 -0.75 4.18 3.74 3mbdA1 ILE 312 HB 0.01 0.14 0.19 -0.04 1.89 2.19 3mbdA1 ILE 312 HG12 -0.31 -0.04 -0.03 -0.04 1.49 1.07 3mbdA1 ILE 312 HG13 0.13 0.03 0.02 -0.04 1.21 1.36 3mbdA1 ILE 312 HG23 -0.09 -0.00 -0.11 -0.04 0.93 0.68 3mbdA1 ILE 312 HD13 -0.03 -0.00 0.01 -0.04 0.88 0.81 3mbdA1 GLU 313 H 0.03 0.20 -0.10 -0.55 8.60 8.18 3mbdA1 GLU 313 HA 0.01 0.09 0.35 -0.75 4.29 3.99 3mbdA1 GLU 313 HB2 0.01 0.03 0.09 -0.04 2.09 2.18 3mbdA1 GLU 313 HB3 0.02 0.03 0.05 -0.04 1.99 2.05 3mbdA1 GLU 313 HG2 0.01 0.00 -0.26 -0.04 2.34 2.05 3mbdA1 GLU 313 HG3 0.01 -0.01 0.05 -0.04 2.34 2.36 3mbdA1 GLU 314 H 0.04 0.16 -0.29 -0.55 8.60 7.96 3mbdA1 GLU 314 HA 0.03 0.05 0.45 -0.75 4.29 4.07 3mbdA1 GLU 314 HB2 0.04 0.00 0.09 -0.04 2.09 2.17 3mbdA1 GLU 314 HB3 0.05 0.13 0.03 -0.04 1.99 2.16 3mbdA1 GLU 314 HG2 0.03 0.04 0.01 -0.04 2.34 2.38 3mbdA1 GLU 314 HG3 0.03 -0.03 -0.00 -0.04 2.34 2.30 3mbdA1 ALA 315 H 0.07 0.50 -0.18 -0.55 8.40 8.24 3mbdA1 ALA 315 HA 0.08 -0.00 0.46 -0.75 4.34 4.12 3mbdA1 ALA 315 HB3 0.11 0.01 0.11 -0.04 1.41 1.60 3mbdA1 GLN 316 H 0.01 0.66 -0.08 -0.55 8.47 8.51 3mbdA1 GLN 316 HA 0.01 0.03 0.51 -0.75 4.36 4.15 3mbdA1 GLN 316 HB2 0.00 0.07 0.18 -0.04 2.15 2.37 3mbdA1 GLN 316 HB3 0.01 -0.07 0.09 -0.04 2.02 2.01 3mbdA1 GLN 316 HG2 -0.04 0.15 0.05 -0.04 2.40 2.52 3mbdA1 GLN 316 HG3 -0.05 0.09 0.07 -0.04 2.39 2.46 3mbdA1 GLN 316 HE21 -0.04 -0.04 -0.18 -0.04 6.97 6.67 3mbdA1 GLN 316 HE22 -0.07 0.57 0.05 -0.04 7.69 8.20 3mbdA1 LYS 317 H 0.02 0.54 -0.11 -0.55 8.42 8.32 3mbdA1 LYS 317 HA 0.03 0.02 0.47 -0.75 4.32 4.09 3mbdA1 LYS 317 HB2 0.02 0.04 0.14 -0.04 1.87 2.03 3mbdA1 LYS 317 HB3 0.02 0.14 0.19 -0.04 1.79 2.10 3mbdA1 LYS 317 HG2 0.01 -0.03 -0.15 -0.04 1.46 1.25 3mbdA1 LYS 317 HG3 0.01 -0.02 0.05 -0.04 1.46 1.46 3mbdA1 LYS 317 HD2 0.00 -0.00 0.00 -0.04 1.69 1.65 3mbdA1 LYS 317 HD3 0.01 -0.00 0.01 -0.04 1.68 1.66 3mbdA1 LYS 317 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 3mbdA1 LYS 317 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.91 3mbdA1 ILE 318 H 0.04 0.52 -0.22 -0.55 8.25 8.04 3mbdA1 ILE 318 HA 0.03 0.00 0.43 -0.75 4.18 3.89 3mbdA1 ILE 318 HB 0.06 0.16 0.06 -0.04 1.89 2.13 3mbdA1 ILE 318 HG12 0.04 0.29 0.05 -0.04 1.49 1.83 3mbdA1 ILE 318 HG13 0.04 -0.02 -0.05 -0.04 1.21 1.14 3mbdA1 ILE 318 HG23 0.04 -0.04 -0.17 -0.04 0.93 0.72 3mbdA1 ILE 318 HD13 0.02 -0.02 -0.03 -0.04 0.88 0.80 3mbdA1 LEU 319 H 0.05 0.49 -0.13 -0.55 8.37 8.23 3mbdA1 LEU 319 HA 0.06 0.04 0.50 -0.75 4.35 4.20 3mbdA1 LEU 319 HB2 0.05 -0.05 0.14 -0.04 1.64 1.74 3mbdA1 LEU 319 HB3 0.05 0.17 0.20 -0.04 1.64 2.02 3mbdA1 LEU 319 HG 0.09 0.01 -0.22 -0.04 1.64 1.48 3mbdA1 LEU 319 HD13 0.09 -0.03 0.02 -0.04 0.93 0.97 3mbdA1 LEU 319 HD23 0.04 -0.00 0.04 -0.04 0.89 0.93 3mbdA1 LEU 320 H 0.06 0.57 -0.12 -0.55 8.37 8.34 3mbdA1 LEU 320 HA 0.15 0.03 0.36 -0.75 4.35 4.14 3mbdA1 LEU 320 HB2 0.08 0.07 0.08 -0.04 1.64 1.83 3mbdA1 LEU 320 HB3 0.06 0.05 0.15 -0.04 1.64 1.86 3mbdA1 LEU 320 HG 0.20 -0.06 -0.12 -0.04 1.64 1.62 3mbdA1 LEU 320 HD13 0.22 0.02 -0.18 -0.04 0.93 0.96 3mbdA1 LEU 320 HD23 0.07 0.01 -0.01 -0.04 0.89 0.92 3mbdA1 GLU 321 H 0.03 0.59 -0.08 -0.55 8.60 8.60 3mbdA1 GLU 321 HA 0.01 0.04 0.41 -0.75 4.29 3.99 3mbdA1 GLU 321 HB2 0.01 0.04 0.16 -0.04 2.09 2.26 3mbdA1 GLU 321 HB3 0.01 -0.06 0.02 -0.04 1.99 1.92 3mbdA1 GLU 321 HG2 -0.04 -0.03 0.03 -0.04 2.34 2.26 3mbdA1 GLU 321 HG3 -0.00 0.15 0.11 -0.04 2.34 2.56 3mbdA1 THR 322 H 0.02 0.68 -0.09 -0.55 8.28 8.34 3mbdA1 THR 322 HA -0.03 -0.03 0.54 -0.75 4.39 4.11 3mbdA1 THR 322 HB 0.02 0.12 0.18 -0.04 4.32 4.60 3mbdA1 THR 322 HG23 -0.03 -0.03 0.06 -0.04 1.22 1.19 3mbdA1 SER 323 H 0.02 0.70 -0.13 -0.55 8.46 8.51 3mbdA1 SER 323 HA -0.07 -0.05 0.48 -0.75 4.49 4.10 3mbdA1 SER 323 HB2 0.15 0.13 0.16 -0.04 3.95 4.36 3mbdA1 SER 323 HB3 0.24 -0.03 -0.02 -0.04 3.93 4.08 3mbdA1 PHE 324 H -0.16 0.58 -0.13 -0.55 8.34 8.08 3mbdA1 PHE 324 HA -1.41 0.05 0.43 -0.75 4.62 2.94 3mbdA1 PHE 324 HB2 -0.60 0.03 0.11 -0.04 3.15 2.64 3mbdA1 PHE 324 HB3 -0.28 0.14 0.21 -0.04 3.06 3.09 3mbdA1 PHE 324 HD2 -0.17 0.02 -0.03 -0.04 7.28 7.07 3mbdA1 PHE 324 HE2 -0.00 0.01 -0.03 -0.04 7.38 7.31 3mbdA1 PHE 324 HZ -0.01 0.02 -0.02 -0.04 7.32 7.27 3mbdA1 LYS 325 H -0.11 0.45 -0.20 -0.55 8.42 8.00 3mbdA1 LYS 325 HA -0.42 0.04 0.34 -0.75 4.32 3.52 3mbdA1 LYS 325 HB2 -0.13 0.09 0.15 -0.04 1.87 1.95 3mbdA1 LYS 325 HB3 -0.17 -0.10 0.01 -0.04 1.79 1.49 3mbdA1 LYS 325 HG2 -0.03 -0.01 0.03 -0.04 1.46 1.42 3mbdA1 LYS 325 HG3 0.05 0.32 0.13 -0.04 1.46 1.92 3mbdA1 LYS 325 HD2 -0.07 -0.06 -0.00 -0.04 1.69 1.52 3mbdA1 LYS 325 HD3 -0.08 -0.06 -0.01 -0.04 1.68 1.48 3mbdA1 LYS 325 HE2 0.02 0.02 -0.03 -0.04 2.99 2.96 3mbdA1 LYS 325 HE3 0.01 0.05 -0.16 -0.04 2.99 2.85 3mbdA1 ALA 326 H -0.25 0.53 -0.15 -0.55 8.40 7.99 3mbdA1 ALA 326 HA -0.24 -0.06 0.44 -0.75 4.34 3.73 3mbdA1 ALA 326 HB3 -1.01 0.02 0.07 -0.04 1.41 0.44 3mbdA1 CYS 327 H -0.21 0.53 -0.17 -0.55 8.50 8.10 3mbdA1 CYS 327 HA 0.26 0.00 0.52 -0.75 4.58 4.61 3mbdA1 CYS 327 HB2 0.28 0.00 0.17 -0.04 2.97 3.37 3mbdA1 CYS 327 HB3 -0.09 0.00 0.19 -0.04 2.97 3.03 3mbdA1 ARG 328 H -0.40 0.61 -0.05 -0.55 8.46 8.07 3mbdA1 ARG 328 HA -0.15 0.09 0.45 -0.75 4.34 3.97 3mbdA1 ARG 328 HB2 -0.44 0.04 0.11 -0.04 1.90 1.57 3mbdA1 ARG 328 HB3 -0.26 -0.08 -0.22 -0.04 1.80 1.20 3mbdA1 ARG 328 HG2 -1.16 0.20 0.05 -0.04 1.67 0.72 3mbdA1 ARG 328 HG3 -1.16 -0.04 -0.05 -0.04 1.67 0.39 3mbdA1 ARG 328 HD2 -0.16 -0.00 -0.03 -0.04 3.22 2.98 3mbdA1 ARG 328 HD3 -0.17 -0.01 -0.04 -0.04 3.22 2.96 3mbdA1 GLY 329 H -0.17 0.67 -0.13 -0.55 8.43 8.25 3mbdA1 GLY 329 HA2 -0.06 -0.18 0.49 -0.51 4.01 3.76 3mbdA1 GLY 329 HA3 -0.05 0.06 0.32 -0.51 4.01 3.83 3mbdA1 ALA 330 H 0.06 0.50 -0.12 -0.55 8.40 8.29 3mbdA1 ALA 330 HA 0.15 0.09 0.53 -0.75 4.34 4.36 3mbdA1 ALA 330 HB3 0.20 0.02 0.18 -0.04 1.41 1.76 3mbdA1 GLU 331 H 0.03 0.27 -0.46 -0.55 8.60 7.90 3mbdA1 GLU 331 HA 0.05 0.19 0.90 -0.75 4.29 4.68 3mbdA1 GLU 331 HB2 0.02 -0.02 0.09 -0.04 2.09 2.14 3mbdA1 GLU 331 HB3 0.03 -0.07 0.16 -0.04 1.99 2.08 3mbdA1 GLU 331 HG2 0.04 -0.02 -0.02 -0.04 2.34 2.31 3mbdA1 GLU 331 HG3 0.05 0.17 -0.05 -0.04 2.34 2.46 3mbdA1 GLY 332 H 0.04 0.39 -0.12 -0.55 8.43 8.20 3mbdA1 GLY 332 HA2 0.05 0.01 0.38 -0.51 4.01 3.95 3mbdA1 GLY 332 HA3 0.07 0.20 0.36 -0.51 4.01 4.12 3mbdA1 LYS 333 H -0.01 0.62 -0.05 -0.55 8.42 8.42 3mbdA1 LYS 333 HA 0.06 0.19 0.83 -0.75 4.32 4.65 3mbdA1 LYS 333 HB2 -0.02 0.09 0.02 -0.04 1.87 1.93 3mbdA1 LYS 333 HB3 0.02 -0.08 0.12 -0.04 1.79 1.80 3mbdA1 LYS 333 HG2 0.05 -0.06 -0.08 -0.04 1.46 1.32 3mbdA1 LYS 333 HG3 0.04 0.25 -0.37 -0.04 1.46 1.34 3mbdA1 LYS 333 HD2 0.03 0.06 -0.03 -0.04 1.69 1.70 3mbdA1 LYS 333 HD3 0.03 -0.07 -0.03 -0.04 1.68 1.57 3mbdA1 LYS 333 HE2 0.04 -0.08 -0.02 -0.04 2.99 2.88 3mbdA1 LYS 333 HE3 0.04 0.09 -0.01 -0.04 2.99 3.06 3mbdA1 LEU 334 H -0.09 0.16 -0.22 -0.55 8.37 7.68 3mbdA1 LEU 334 HA -0.20 0.11 0.15 -0.75 4.35 3.66 3mbdA1 LEU 334 HB2 -0.24 0.01 -0.01 -0.04 1.64 1.36 3mbdA1 LEU 334 HB3 -0.48 -0.02 -0.02 -0.04 1.64 1.09 3mbdA1 LEU 334 HG -0.45 0.01 -0.07 -0.04 1.64 1.09 3mbdA1 LEU 334 HD13 -0.25 0.04 0.06 -0.04 0.93 0.75 3mbdA1 LEU 334 HD23 -0.35 -0.01 -0.07 -0.04 0.89 0.41 3mbdA1 TRP 335 H 0.06 0.10 -0.33 -0.55 7.97 7.25 3mbdA1 TRP 335 HA 0.00 0.08 0.50 -0.75 4.62 4.45 3mbdA1 TRP 335 HB2 0.01 0.06 -0.03 -0.04 3.23 3.22 3mbdA1 TRP 335 HB3 0.01 -0.01 0.05 -0.04 3.23 3.23 3mbdA1 TRP 335 HD1 0.00 0.10 -0.05 -0.04 7.22 7.23 3mbdA1 TRP 335 HE1 0.00 -0.01 -0.04 -0.04 10.20 10.10 3mbdA1 TRP 335 HE3 0.00 0.04 0.03 -0.04 7.59 7.62 3mbdA1 TRP 335 HZ2 -0.01 -0.05 -0.02 -0.04 7.44 7.33 3mbdA1 TRP 335 HZ3 -0.00 -0.00 -0.01 -0.04 7.13 7.07 3mbdA1 TRP 335 HH2 -0.01 -0.03 -0.02 -0.04 7.19 7.09 3mbdA1 ASP 336 H 0.10 0.56 -0.39 -0.55 8.40 8.12 3mbdA1 ASP 336 HA 0.13 0.07 0.61 -0.75 4.63 4.68 3mbdA1 ASP 336 HB2 0.07 0.15 0.07 -0.04 2.71 2.96 3mbdA1 ASP 336 HB3 0.08 -0.05 0.01 -0.04 2.70 2.69 3mbdA1 GLN 337 H 0.08 0.12 0.07 -0.55 8.47 8.21 3mbdA1 GLN 337 HA 0.07 0.02 0.18 -0.75 4.36 3.88 3mbdA1 GLN 337 HB2 0.09 0.00 -0.29 -0.04 2.15 1.91 3mbdA1 GLN 337 HB3 0.09 0.00 0.05 -0.04 2.02 2.12 3mbdA1 GLN 337 HG2 0.06 -0.02 0.03 -0.04 2.40 2.42 3mbdA1 GLN 337 HG3 0.06 -0.00 -0.05 -0.04 2.39 2.36 3mbdA1 GLN 337 HE21 0.04 -0.00 -0.01 -0.04 6.97 6.97 3mbdA1 GLN 337 HE22 0.04 -0.02 0.00 -0.04 7.69 7.67