============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. PHE 24 1.000 25.613 49.503 5.023 -99.200 -91.000 HIS 37 0.900 11.172 58.658 -2.701 -99.200 -91.000 PHE 61 1.000 23.635 35.077 1.183 -99.200 -91.000 TYR 71 0.840 24.793 57.353 11.685 -99.200 -91.000 TYR 89 0.840 41.200 54.134 16.431 -99.200 -91.000 TYR 94 0.840 39.002 65.190 1.233 -99.200 -91.000 TRP 109 1.040 34.269 54.814 19.296 -99.200 -91.000 TRP6 109 1.020 33.581 52.628 19.838 -99.200 -91.000 PHE 124 1.000 43.026 56.244 10.959 -99.200 -91.000 TYR 127 0.840 41.032 60.752 2.055 -99.200 -91.000 TYR 128 0.840 51.713 59.098 2.719 -99.200 -91.000 TYR 143 0.840 46.389 60.072 14.252 -99.200 -91.000 PHE 158 1.000 46.638 49.914 11.320 -99.200 -91.000 TYR 159 0.840 41.815 43.758 7.663 -99.200 -91.000 TYR 165 0.840 45.856 64.039 -0.702 -99.200 -91.000 PHE 177 1.000 45.336 60.745 -8.595 -99.200 -91.000 HIS 183 0.900 55.500 58.334 -7.862 -99.200 -91.000 PHE 192 1.000 51.719 54.980 5.355 -99.200 -91.000 PHE 197 1.000 54.949 53.558 8.719 -99.200 -91.000 PHE 212 1.000 41.031 58.564 -18.203 -99.200 -91.000 PHE 216 1.000 39.926 46.191 -19.021 -99.200 -91.000 PHE 223 1.000 47.382 55.143 -18.206 -99.200 -91.000 PHE 232 1.000 45.755 45.865 -11.862 -99.200 -91.000 TYR 243 0.840 47.958 43.383 -3.146 -99.200 -91.000 TYR 245 0.840 43.365 45.013 -6.209 -99.200 -91.000 PHE 255 1.000 36.143 45.975 -7.254 -99.200 -91.000 PHE 261 1.000 44.447 44.258 -17.242 -99.200 -91.000 PHE 269 1.000 42.425 40.276 -6.374 -99.200 -91.000 TRP 279 1.040 25.569 48.029 0.563 -99.200 -91.000 TRP6 279 1.020 25.248 50.362 0.701 -99.200 -91.000 TYR 286 0.840 14.907 52.242 5.405 -99.200 -91.000 TRP 297 1.040 16.692 45.790 -4.628 -99.200 -91.000 TRP6 297 1.020 18.999 45.769 -4.142 -99.200 -91.000 PHE 303 1.000 22.117 34.435 -3.450 -99.200 -91.000 TRP 320 1.040 44.392 35.827 4.655 -99.200 -91.000 TRP6 320 1.020 45.374 34.827 6.551 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mhfB1 THR 3 HA 0.02 -0.02 0.12 -0.75 4.39 3.76 3mhfB1 THR 3 HB 0.05 -0.26 0.19 -0.04 4.32 4.26 3mhfB1 THR 3 HG23 0.04 0.02 0.05 -0.04 1.22 1.28 3mhfB1 LEU 4 H 0.04 0.09 0.07 -0.55 8.37 8.03 3mhfB1 LEU 4 HA 0.01 -0.04 0.21 -0.75 4.35 3.78 3mhfB1 LEU 4 HB2 0.07 0.00 0.09 -0.04 1.64 1.76 3mhfB1 LEU 4 HB3 0.02 -0.04 -0.03 -0.04 1.64 1.55 3mhfB1 LEU 4 HG 0.01 0.03 0.07 -0.04 1.64 1.71 3mhfB1 LEU 4 HD13 -0.08 0.01 -0.06 -0.04 0.93 0.76 3mhfB1 LEU 4 HD23 -0.07 -0.00 -0.06 -0.04 0.89 0.72 3mhfB1 THR 5 H 0.02 0.06 0.16 -0.55 8.28 7.98 3mhfB1 THR 5 HA 0.02 0.21 0.66 -0.75 4.39 4.53 3mhfB1 THR 5 HB 0.02 -0.08 0.21 -0.04 4.32 4.43 3mhfB1 THR 5 HG23 0.01 0.06 0.10 -0.04 1.22 1.35 3mhfB1 GLU 6 H 0.02 0.17 0.18 -0.55 8.60 8.42 3mhfB1 GLU 6 HA 0.04 0.14 0.37 -0.75 4.29 4.08 3mhfB1 GLU 6 HB2 0.02 0.05 0.14 -0.04 2.09 2.27 3mhfB1 GLU 6 HB3 0.02 -0.04 0.18 -0.04 1.99 2.11 3mhfB1 GLU 6 HG2 0.03 0.02 -0.28 -0.04 2.34 2.06 3mhfB1 GLU 6 HG3 0.03 0.02 0.03 -0.04 2.34 2.38 3mhfB1 ASN 7 H 0.02 0.08 -0.04 -0.55 8.53 8.04 3mhfB1 ASN 7 HA 0.03 0.10 0.52 -0.75 4.76 4.65 3mhfB1 ASN 7 HB2 0.02 -0.04 0.13 -0.04 2.88 2.95 3mhfB1 ASN 7 HB3 0.02 0.22 0.05 -0.04 2.79 3.04 3mhfB1 ASN 7 HD21 0.01 -0.03 0.02 -0.04 7.03 6.99 3mhfB1 ASN 7 HD22 0.01 0.13 0.04 -0.04 7.74 7.89 3mhfB1 LYS 8 H 0.02 -0.00 -0.25 -0.55 8.42 7.64 3mhfB1 LYS 8 HA 0.02 0.15 0.45 -0.75 4.32 4.18 3mhfB1 LYS 8 HB2 0.01 -0.10 0.07 -0.04 1.87 1.81 3mhfB1 LYS 8 HB3 -0.01 0.03 -0.07 -0.04 1.79 1.70 3mhfB1 LYS 8 HG2 0.02 0.01 -0.34 -0.04 1.46 1.12 3mhfB1 LYS 8 HG3 0.02 -0.01 -0.21 -0.04 1.46 1.22 3mhfB1 LYS 8 HD2 0.02 -0.05 -0.06 -0.04 1.69 1.56 3mhfB1 LYS 8 HD3 0.02 -0.01 -0.11 -0.04 1.68 1.53 3mhfB1 LYS 8 HE2 0.05 0.11 -0.57 -0.04 2.99 2.54 3mhfB1 LYS 8 HE3 0.03 0.01 -0.15 -0.04 2.99 2.83 3mhfB1 ARG 9 H 0.04 0.56 -0.27 -0.55 8.46 8.23 3mhfB1 ARG 9 HA 0.05 0.01 0.39 -0.75 4.34 4.05 3mhfB1 ARG 9 HB2 0.10 0.02 0.02 -0.04 1.90 2.00 3mhfB1 ARG 9 HB3 0.08 0.11 0.09 -0.04 1.80 2.05 3mhfB1 ARG 9 HG2 0.15 -0.00 -0.24 -0.04 1.67 1.54 3mhfB1 ARG 9 HG3 0.31 -0.05 -0.01 -0.04 1.67 1.88 3mhfB1 ARG 9 HD2 0.10 0.02 -0.04 -0.04 3.22 3.25 3mhfB1 ARG 9 HD3 0.12 -0.03 -0.04 -0.04 3.22 3.22 3mhfB1 LYS 10 H 0.06 0.48 -0.12 -0.55 8.42 8.28 3mhfB1 LYS 10 HA 0.08 0.01 0.46 -0.75 4.32 4.12 3mhfB1 LYS 10 HB2 0.04 0.09 0.19 -0.04 1.87 2.15 3mhfB1 LYS 10 HB3 0.04 -0.02 0.04 -0.04 1.79 1.81 3mhfB1 LYS 10 HG2 0.05 -0.05 0.05 -0.04 1.46 1.47 3mhfB1 LYS 10 HG3 0.05 0.24 0.12 -0.04 1.46 1.83 3mhfB1 LYS 10 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.64 3mhfB1 LYS 10 HD3 0.03 -0.00 0.01 -0.04 1.68 1.68 3mhfB1 LYS 10 HE2 0.03 -0.01 -0.00 -0.04 2.99 2.97 3mhfB1 LYS 10 HE3 0.03 -0.03 -0.03 -0.04 2.99 2.92 3mhfB1 SER 11 H 0.04 0.54 -0.15 -0.55 8.46 8.33 3mhfB1 SER 11 HA 0.03 0.02 0.52 -0.75 4.49 4.31 3mhfB1 SER 11 HB2 0.02 0.06 0.28 -0.04 3.95 4.27 3mhfB1 SER 11 HB3 0.02 0.16 0.18 -0.04 3.93 4.24 3mhfB1 MET 12 H 0.01 0.65 -0.05 -0.55 8.47 8.53 3mhfB1 MET 12 HA -0.03 -0.02 0.35 -0.75 4.52 4.07 3mhfB1 MET 12 HB2 -0.13 0.10 0.16 -0.04 2.15 2.24 3mhfB1 MET 12 HB3 -0.76 -0.07 -0.06 -0.04 2.03 1.10 3mhfB1 MET 12 HG2 -0.13 0.12 0.04 -0.04 2.63 2.61 3mhfB1 MET 12 HG3 -0.41 -0.05 -0.08 -0.04 2.56 1.97 3mhfB1 MET 12 HE3 -1.32 0.02 -0.10 -0.04 2.10 0.66 3mhfB1 GLU 13 H 0.18 0.55 -0.27 -0.55 8.60 8.51 3mhfB1 GLU 13 HA 0.37 -0.06 0.44 -0.75 4.29 4.28 3mhfB1 GLU 13 HB2 0.14 0.16 0.15 -0.04 2.09 2.49 3mhfB1 GLU 13 HB3 0.13 -0.07 0.06 -0.04 1.99 2.08 3mhfB1 GLU 13 HG2 0.29 -0.12 -0.00 -0.04 2.34 2.47 3mhfB1 GLU 13 HG3 0.34 0.33 0.08 -0.04 2.34 3.04 3mhfB1 LYS 14 H 0.09 0.37 -0.22 -0.55 8.42 8.11 3mhfB1 LYS 14 HA 0.06 0.10 0.56 -0.75 4.32 4.28 3mhfB1 LYS 14 HB2 0.04 0.08 0.19 -0.04 1.87 2.13 3mhfB1 LYS 14 HB3 0.03 -0.05 0.10 -0.04 1.79 1.83 3mhfB1 LYS 14 HG2 0.04 -0.02 0.04 -0.04 1.46 1.48 3mhfB1 LYS 14 HG3 0.05 0.16 0.09 -0.04 1.46 1.72 3mhfB1 LYS 14 HD2 0.03 -0.03 0.00 -0.04 1.69 1.64 3mhfB1 LYS 14 HD3 0.02 0.01 0.01 -0.04 1.68 1.69 3mhfB1 LYS 14 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.96 3mhfB1 LYS 14 HE3 0.03 -0.03 -0.04 -0.04 2.99 2.91 3mhfB1 LEU 15 H 0.10 0.30 -0.53 -0.55 8.37 7.69 3mhfB1 LEU 15 HA 0.04 0.04 0.59 -0.75 4.35 4.26 3mhfB1 LEU 15 HB2 0.09 0.17 -0.01 -0.04 1.64 1.85 3mhfB1 LEU 15 HB3 0.03 -0.18 -0.07 -0.04 1.64 1.37 3mhfB1 LEU 15 HG 0.01 0.34 -0.09 -0.04 1.64 1.86 3mhfB1 LEU 15 HD13 -0.09 -0.02 -0.27 -0.04 0.93 0.51 3mhfB1 LEU 15 HD23 -0.07 -0.05 -0.27 -0.04 0.89 0.46 3mhfB1 SER 16 H 0.16 0.40 -0.36 -0.55 8.46 8.11 3mhfB1 SER 16 HA 0.14 0.03 0.85 -0.75 4.49 4.76 3mhfB1 SER 16 HB2 0.27 -0.05 -0.40 -0.04 3.95 3.73 3mhfB1 SER 16 HB3 0.31 -0.05 -0.50 -0.04 3.93 3.66 3mhfB1 VAL 17 H 0.10 0.72 0.26 -0.55 8.24 8.77 3mhfB1 VAL 17 HA 0.05 0.21 0.95 -0.75 4.13 4.58 3mhfB1 VAL 17 HB 0.05 -0.02 0.14 -0.04 2.12 2.25 3mhfB1 VAL 17 HG13 0.03 -0.00 -0.06 -0.04 0.97 0.89 3mhfB1 VAL 17 HG23 0.06 0.02 -0.14 -0.04 0.95 0.85 3mhfB1 ASP 18 H -0.01 0.23 0.12 -0.55 8.40 8.18 3mhfB1 ASP 18 HA -0.09 0.03 0.33 -0.75 4.63 4.15 3mhfB1 ASP 18 HB2 -0.05 0.19 -0.01 -0.04 2.71 2.80 3mhfB1 ASP 18 HB3 -0.08 0.01 0.19 -0.04 2.70 2.79 3mhfB1 GLY 19 H -0.11 0.12 -0.32 -0.55 8.43 7.57 3mhfB1 GLY 19 HA2 -0.85 0.03 0.21 -0.51 4.01 2.89 3mhfB1 GLY 19 HA3 -0.61 -0.00 0.41 -0.51 4.01 3.30 3mhfB1 VAL 20 H -0.00 0.42 -0.56 -0.55 8.24 7.55 3mhfB1 VAL 20 HA 0.08 0.34 1.01 -0.75 4.13 4.80 3mhfB1 VAL 20 HB 0.00 0.12 0.02 -0.04 2.12 2.22 3mhfB1 VAL 20 HG13 0.02 -0.05 -0.35 -0.04 0.97 0.56 3mhfB1 VAL 20 HG23 -0.09 0.05 -0.37 -0.04 0.95 0.50 3mhfB1 ILE 21 H 0.15 0.80 0.35 -0.55 8.25 9.01 3mhfB1 ILE 21 HA 0.16 0.16 0.81 -0.75 4.18 4.56 3mhfB1 ILE 21 HB 0.16 -0.04 0.08 -0.04 1.89 2.04 3mhfB1 ILE 21 HG12 0.19 0.10 -0.24 -0.04 1.49 1.50 3mhfB1 ILE 21 HG13 0.30 -0.04 -0.25 -0.04 1.21 1.18 3mhfB1 ILE 21 HG23 0.16 0.01 -0.17 -0.04 0.93 0.89 3mhfB1 ILE 21 HD13 0.05 -0.01 -0.18 -0.04 0.88 0.70 3mhfB1 SER 22 H 0.11 0.25 0.16 -0.55 8.46 8.44 3mhfB1 SER 22 HA 0.13 0.09 0.95 -0.75 4.49 4.91 3mhfB1 SER 22 HB2 0.10 0.02 0.20 -0.04 3.95 4.22 3mhfB1 SER 22 HB3 0.09 0.05 0.03 -0.04 3.93 4.05 3mhfB1 ALA 23 H 0.12 0.52 0.02 -0.55 8.40 8.52 3mhfB1 ALA 23 HA 0.08 0.21 0.56 -0.75 4.34 4.44 3mhfB1 ALA 23 HB3 0.07 0.01 -0.12 -0.04 1.41 1.32 3mhfB1 LEU 24 H 0.09 0.68 0.36 -0.55 8.37 8.95 3mhfB1 LEU 24 HA 0.13 0.33 0.85 -0.75 4.35 4.91 3mhfB1 LEU 24 HB2 0.12 0.10 0.11 -0.04 1.64 1.93 3mhfB1 LEU 24 HB3 0.11 -0.03 0.21 -0.04 1.64 1.88 3mhfB1 LEU 24 HG 0.17 -0.05 -0.24 -0.04 1.64 1.47 3mhfB1 LEU 24 HD13 0.23 0.01 0.03 -0.04 0.93 1.16 3mhfB1 LEU 24 HD23 0.08 0.01 -0.15 -0.04 0.89 0.79 3mhfB1 ALA 25 H 0.15 0.50 0.04 -0.55 8.40 8.54 3mhfB1 ALA 25 HA 0.13 0.06 0.65 -0.75 4.34 4.43 3mhfB1 ALA 25 HB3 0.11 -0.04 -0.14 -0.04 1.41 1.30 3mhfB1 PHE 26 H 0.18 0.47 0.18 -0.55 8.34 8.62 3mhfB1 PHE 26 HA 0.10 -0.00 0.69 -0.75 4.62 4.65 3mhfB1 PHE 26 HB2 -0.05 0.02 -0.43 -0.04 3.15 2.65 3mhfB1 PHE 26 HB3 -0.11 0.14 0.08 -0.04 3.06 3.14 3mhfB1 PHE 26 HD2 -0.22 -0.00 0.01 -0.04 7.28 7.02 3mhfB1 PHE 26 HE2 -0.67 0.00 -0.00 -0.04 7.38 6.67 3mhfB1 PHE 26 HZ -0.78 -0.02 -0.16 -0.04 7.32 6.32 3mhfB1 ASP 27 H 0.12 0.09 -0.06 -0.55 8.40 8.01 3mhfB1 ASP 27 HA -0.09 0.13 0.80 -0.75 4.63 4.72 3mhfB1 ASP 27 HB2 -0.05 -0.03 -0.11 -0.04 2.71 2.48 3mhfB1 ASP 27 HB3 -0.02 0.09 -0.48 -0.04 2.70 2.25 3mhfB1 GLN 28 H 0.15 0.08 -0.32 -0.55 8.47 7.83 3mhfB1 GLN 28 HA 0.07 -0.01 0.43 -0.75 4.36 4.08 3mhfB1 GLN 28 HB2 0.23 0.11 -0.04 -0.04 2.15 2.41 3mhfB1 GLN 28 HB3 0.13 -0.14 -0.13 -0.04 2.02 1.84 3mhfB1 GLN 28 HG2 0.22 0.04 -0.08 -0.04 2.40 2.54 3mhfB1 GLN 28 HG3 0.14 -0.00 -0.04 -0.04 2.39 2.44 3mhfB1 GLN 28 HE21 0.31 0.13 -0.09 -0.04 6.97 7.27 3mhfB1 GLN 28 HE22 0.17 -0.01 -0.05 -0.04 7.69 7.76 3mhfB1 ARG 29 H 0.04 -0.03 0.14 -0.55 8.46 8.07 3mhfB1 ARG 29 HA 0.08 0.30 0.91 -0.75 4.34 4.88 3mhfB1 ARG 29 HB2 0.06 -0.07 0.22 -0.04 1.90 2.07 3mhfB1 ARG 29 HB3 0.17 0.06 0.08 -0.04 1.80 2.08 3mhfB1 ARG 29 HG2 0.17 -0.02 0.01 -0.04 1.67 1.79 3mhfB1 ARG 29 HG3 0.08 0.16 -0.29 -0.04 1.67 1.57 3mhfB1 ARG 29 HD2 0.00 -0.04 0.07 -0.04 3.22 3.21 3mhfB1 ARG 29 HD3 -0.05 -0.06 0.04 -0.04 3.22 3.11 3mhfB1 GLY 30 H 0.05 0.18 0.18 -0.55 8.43 8.29 3mhfB1 GLY 30 HA2 0.03 0.17 0.46 -0.51 4.01 4.16 3mhfB1 GLY 30 HA3 0.02 0.12 0.33 -0.51 4.01 3.97 3mhfB1 ALA 31 H 0.03 -0.03 -0.16 -0.55 8.40 7.69 3mhfB1 ALA 31 HA 0.02 0.15 0.30 -0.75 4.34 4.06 3mhfB1 ALA 31 HB3 0.06 0.01 0.02 -0.04 1.41 1.46 3mhfB1 LEU 32 H 0.02 0.16 -0.63 -0.55 8.37 7.38 3mhfB1 LEU 32 HA 0.12 0.12 0.54 -0.75 4.35 4.38 3mhfB1 LEU 32 HB2 0.10 -0.07 -0.13 -0.04 1.64 1.51 3mhfB1 LEU 32 HB3 -0.08 0.15 -0.09 -0.04 1.64 1.58 3mhfB1 LEU 32 HG -0.10 0.02 -0.27 -0.04 1.64 1.26 3mhfB1 LEU 32 HD13 0.15 -0.02 -0.01 -0.04 0.93 1.02 3mhfB1 LEU 32 HD23 -0.19 0.02 -0.06 -0.04 0.89 0.61 3mhfB1 LYS 33 H -0.05 0.34 -0.05 -0.55 8.42 8.10 3mhfB1 LYS 33 HA -0.05 0.09 0.43 -0.75 4.32 4.03 3mhfB1 LYS 33 HB2 -0.04 0.06 0.04 -0.04 1.87 1.89 3mhfB1 LYS 33 HB3 -0.13 -0.01 0.06 -0.04 1.79 1.68 3mhfB1 LYS 33 HG2 -0.01 0.02 0.15 -0.04 1.46 1.58 3mhfB1 LYS 33 HG3 -0.00 0.05 -0.22 -0.04 1.46 1.25 3mhfB1 LYS 33 HD2 0.03 -0.03 -0.04 -0.04 1.69 1.60 3mhfB1 LYS 33 HD3 0.03 -0.05 -0.02 -0.04 1.68 1.60 3mhfB1 LYS 33 HE2 0.01 0.01 -0.07 -0.04 2.99 2.91 3mhfB1 LYS 33 HE3 -0.01 0.05 -0.04 -0.04 2.99 2.95 3mhfB1 ARG 34 H 0.01 0.24 -0.45 -0.55 8.46 7.71 3mhfB1 ARG 34 HA 0.01 0.13 0.44 -0.75 4.34 4.16 3mhfB1 ARG 34 HB2 0.01 0.03 0.03 -0.04 1.90 1.93 3mhfB1 ARG 34 HB3 0.01 -0.02 -0.08 -0.04 1.80 1.67 3mhfB1 ARG 34 HG2 -0.00 0.02 -0.02 -0.04 1.67 1.63 3mhfB1 ARG 34 HG3 0.00 0.05 -0.02 -0.04 1.67 1.66 3mhfB1 ARG 34 HD2 -0.01 -0.01 -0.05 -0.04 3.22 3.11 3mhfB1 ARG 34 HD3 -0.01 -0.01 -0.05 -0.04 3.22 3.12 3mhfB1 MET 35 H 0.04 0.24 -0.26 -0.55 8.47 7.95 3mhfB1 MET 35 HA 0.03 0.02 0.52 -0.75 4.52 4.33 3mhfB1 MET 35 HB2 0.09 0.20 0.16 -0.04 2.15 2.56 3mhfB1 MET 35 HB3 0.07 -0.07 0.03 -0.04 2.03 2.02 3mhfB1 MET 35 HG2 0.03 -0.05 0.08 -0.04 2.63 2.65 3mhfB1 MET 35 HG3 0.08 0.29 0.18 -0.04 2.56 3.06 3mhfB1 MET 35 HE3 0.00 -0.01 0.06 -0.04 2.10 2.11 3mhfB1 MET 36 H 0.03 0.26 -0.54 -0.55 8.47 7.67 3mhfB1 MET 36 HA 0.06 0.04 0.35 -0.75 4.52 4.22 3mhfB1 MET 36 HB2 0.02 0.16 0.14 -0.04 2.15 2.43 3mhfB1 MET 36 HB3 0.05 0.00 0.17 -0.04 2.03 2.21 3mhfB1 MET 36 HG2 0.07 -0.02 -0.03 -0.04 2.63 2.61 3mhfB1 MET 36 HG3 0.02 0.25 0.03 -0.04 2.56 2.82 3mhfB1 MET 36 HE3 -0.13 -0.01 -0.11 -0.04 2.10 1.80 3mhfB1 ALA 37 H 0.03 0.25 -1.22 -0.55 8.40 6.90 3mhfB1 ALA 37 HA 0.02 0.09 0.47 -0.75 4.34 4.17 3mhfB1 ALA 37 HB3 0.01 -0.02 0.04 -0.04 1.41 1.39 3mhfB1 GLN 38 H 0.04 0.20 -0.06 -0.55 8.47 8.11 3mhfB1 GLN 38 HA -0.02 -0.08 0.41 -0.75 4.36 3.91 3mhfB1 GLN 38 HB2 0.17 0.04 0.03 -0.04 2.15 2.35 3mhfB1 GLN 38 HB3 0.21 -0.01 -0.01 -0.04 2.02 2.17 3mhfB1 GLN 38 HG2 0.01 -0.04 0.06 -0.04 2.40 2.39 3mhfB1 GLN 38 HG3 0.04 0.16 0.12 -0.04 2.39 2.67 3mhfB1 GLN 38 HE21 0.00 -0.05 0.01 -0.04 6.97 6.89 3mhfB1 GLN 38 HE22 0.01 0.02 0.03 -0.04 7.69 7.71 3mhfB1 HIS 39 H -0.21 0.00 0.17 -0.55 8.41 7.83 3mhfB1 HIS 39 HA -0.01 -0.07 0.38 -0.75 4.63 4.17 3mhfB1 HIS 39 HB2 -0.02 0.29 0.29 -0.04 3.26 3.78 3mhfB1 HIS 39 HB3 -0.02 -0.05 0.18 -0.04 3.20 3.26 3mhfB1 HIS 39 HD2 -0.02 -0.02 0.04 -0.04 6.97 6.93 3mhfB1 HIS 39 HE1 -0.02 -0.06 -0.08 -0.04 7.75 7.55 3mhfB1 GLN 40 H -0.00 0.01 0.05 -0.55 8.47 7.98 3mhfB1 GLN 40 HA 0.03 0.30 0.34 -0.75 4.36 4.27 3mhfB1 GLN 40 HB2 -0.00 -0.10 0.19 -0.04 2.15 2.19 3mhfB1 GLN 40 HB3 0.00 -0.10 0.22 -0.04 2.02 2.10 3mhfB1 GLN 40 HG2 0.01 0.10 0.03 -0.04 2.40 2.50 3mhfB1 GLN 40 HG3 0.00 0.25 0.10 -0.04 2.39 2.70 3mhfB1 GLN 40 HE21 -0.00 -0.07 -0.00 -0.04 6.97 6.86 3mhfB1 GLN 40 HE22 0.00 0.05 0.02 -0.04 7.69 7.71 3mhfB1 THR 41 H 0.04 0.71 -0.11 -0.55 8.28 8.37 3mhfB1 THR 41 HA 0.01 -0.00 0.64 -0.75 4.39 4.29 3mhfB1 THR 41 HB 0.01 0.06 0.23 -0.04 4.32 4.57 3mhfB1 THR 41 HG23 0.00 -0.02 0.01 -0.04 1.22 1.17 3mhfB1 LYS 42 H 0.01 0.38 -0.05 -0.55 8.42 8.20 3mhfB1 LYS 42 HA 0.01 -0.04 0.30 -0.75 4.32 3.83 3mhfB1 LYS 42 HB2 0.01 0.26 0.20 -0.04 1.87 2.30 3mhfB1 LYS 42 HB3 0.01 -0.12 0.14 -0.04 1.79 1.78 3mhfB1 LYS 42 HG2 0.00 -0.05 -0.55 -0.04 1.46 0.81 3mhfB1 LYS 42 HG3 0.00 -0.02 -0.08 -0.04 1.46 1.32 3mhfB1 LYS 42 HD2 0.00 0.02 0.03 -0.04 1.69 1.70 3mhfB1 LYS 42 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.61 3mhfB1 LYS 42 HE2 0.00 -0.00 0.01 -0.04 2.99 2.97 3mhfB1 LYS 42 HE3 0.01 -0.04 0.07 -0.04 2.99 2.99 3mhfB1 GLU 43 H 0.01 0.03 0.10 -0.55 8.60 8.19 3mhfB1 GLU 43 HA 0.01 0.12 0.47 -0.75 4.29 4.14 3mhfB1 GLU 43 HB2 0.01 -0.04 0.10 -0.04 2.09 2.12 3mhfB1 GLU 43 HB3 0.01 -0.05 0.10 -0.04 1.99 2.01 3mhfB1 GLU 43 HG2 0.02 0.18 -0.18 -0.04 2.34 2.32 3mhfB1 GLU 43 HG3 0.01 -0.01 0.02 -0.04 2.34 2.32 3mhfB1 PRO 44 HA 0.02 0.05 0.38 -0.51 4.44 4.38 3mhfB1 PRO 44 HB2 -0.02 -0.11 0.03 -0.04 2.28 2.13 3mhfB1 PRO 44 HB3 0.00 -0.00 0.08 -0.04 2.02 2.06 3mhfB1 PRO 44 HG2 0.00 0.09 0.06 -0.04 2.03 2.13 3mhfB1 PRO 44 HG3 0.02 0.31 0.09 -0.04 2.03 2.40 3mhfB1 PRO 44 HD2 0.01 -0.03 0.15 -0.04 3.68 3.76 3mhfB1 PRO 44 HD3 0.01 0.25 0.21 -0.04 3.65 4.09 3mhfB1 THR 45 H 0.03 0.11 0.21 -0.55 8.28 8.08 3mhfB1 THR 45 HA 0.03 0.20 0.52 -0.75 4.39 4.38 3mhfB1 THR 45 HB 0.03 -0.25 0.19 -0.04 4.32 4.26 3mhfB1 THR 45 HG23 0.03 -0.16 0.10 -0.04 1.22 1.15 3mhfB1 VAL 46 H 0.05 0.24 0.21 -0.55 8.24 8.19 3mhfB1 VAL 46 HA 0.11 0.08 0.47 -0.75 4.13 4.04 3mhfB1 VAL 46 HB 0.07 -0.01 0.14 -0.04 2.12 2.27 3mhfB1 VAL 46 HG13 0.14 0.02 -0.05 -0.04 0.97 1.03 3mhfB1 VAL 46 HG23 0.14 0.02 0.08 -0.04 0.95 1.15 3mhfB1 GLU 47 H 0.04 0.07 -0.18 -0.55 8.60 7.98 3mhfB1 GLU 47 HA 0.03 0.14 0.46 -0.75 4.29 4.17 3mhfB1 GLU 47 HB2 0.03 0.03 0.09 -0.04 2.09 2.20 3mhfB1 GLU 47 HB3 0.03 -0.04 0.06 -0.04 1.99 2.01 3mhfB1 GLU 47 HG2 0.03 -0.01 -0.10 -0.04 2.34 2.22 3mhfB1 GLU 47 HG3 0.02 0.05 0.02 -0.04 2.34 2.39 3mhfB1 GLN 48 H 0.04 0.03 -0.18 -0.55 8.47 7.82 3mhfB1 GLN 48 HA 0.15 0.06 0.41 -0.75 4.36 4.23 3mhfB1 GLN 48 HB2 0.05 0.10 0.18 -0.04 2.15 2.44 3mhfB1 GLN 48 HB3 0.26 0.05 0.03 -0.04 2.02 2.33 3mhfB1 GLN 48 HG2 0.13 0.05 0.06 -0.04 2.40 2.60 3mhfB1 GLN 48 HG3 0.06 -0.11 0.13 -0.04 2.39 2.43 3mhfB1 GLN 48 HE21 0.00 0.16 0.05 -0.04 6.97 7.14 3mhfB1 GLN 48 HE22 0.05 -0.03 0.03 -0.04 7.69 7.70 3mhfB1 ILE 49 H -0.08 0.63 -0.11 -0.55 8.25 8.14 3mhfB1 ILE 49 HA -0.24 0.01 0.38 -0.75 4.18 3.57 3mhfB1 ILE 49 HB -0.36 0.09 0.11 -0.04 1.89 1.69 3mhfB1 ILE 49 HG12 -0.26 -0.04 -0.07 -0.04 1.49 1.08 3mhfB1 ILE 49 HG13 -0.16 0.19 -0.09 -0.04 1.21 1.11 3mhfB1 ILE 49 HG23 -0.96 -0.02 -0.11 -0.04 0.93 -0.20 3mhfB1 ILE 49 HD13 -0.43 -0.01 -0.10 -0.04 0.88 0.30 3mhfB1 GLU 50 H -0.05 0.54 -0.16 -0.55 8.60 8.38 3mhfB1 GLU 50 HA -0.09 0.06 0.49 -0.75 4.29 4.00 3mhfB1 GLU 50 HB2 0.01 0.05 0.19 -0.04 2.09 2.30 3mhfB1 GLU 50 HB3 -0.01 -0.05 0.11 -0.04 1.99 2.00 3mhfB1 GLU 50 HG2 0.10 0.14 0.22 -0.04 2.34 2.77 3mhfB1 GLU 50 HG3 0.15 0.10 0.17 -0.04 2.34 2.72 3mhfB1 GLU 51 H -0.08 0.40 -0.33 -0.55 8.60 8.04 3mhfB1 GLU 51 HA -0.05 0.08 0.52 -0.75 4.29 4.08 3mhfB1 GLU 51 HB2 0.02 0.07 0.09 -0.04 2.09 2.22 3mhfB1 GLU 51 HB3 -0.04 0.04 0.20 -0.04 1.99 2.15 3mhfB1 GLU 51 HG2 -0.01 -0.05 -0.21 -0.04 2.34 2.02 3mhfB1 GLU 51 HG3 0.03 0.01 0.01 -0.04 2.34 2.35 3mhfB1 LEU 52 H -0.37 0.70 0.10 -0.55 8.37 8.25 3mhfB1 LEU 52 HA -0.40 -0.01 0.40 -0.75 4.35 3.59 3mhfB1 LEU 52 HB2 -0.91 0.05 0.12 -0.04 1.64 0.85 3mhfB1 LEU 52 HB3 -0.34 0.06 0.11 -0.04 1.64 1.42 3mhfB1 LEU 52 HG -0.16 -0.02 -0.18 -0.04 1.64 1.24 3mhfB1 LEU 52 HD13 -0.25 -0.02 -0.02 -0.04 0.93 0.60 3mhfB1 LEU 52 HD23 -0.13 -0.01 -0.04 -0.04 0.89 0.67 3mhfB1 LYS 53 H -0.26 0.48 -0.23 -0.55 8.42 7.86 3mhfB1 LYS 53 HA -0.08 -0.01 0.42 -0.75 4.32 3.89 3mhfB1 LYS 53 HB2 -0.28 0.14 0.08 -0.04 1.87 1.77 3mhfB1 LYS 53 HB3 -0.38 -0.02 -0.03 -0.04 1.79 1.31 3mhfB1 LYS 53 HG2 -1.75 -0.01 0.04 -0.04 1.46 -0.30 3mhfB1 LYS 53 HG3 -0.63 0.02 0.05 -0.04 1.46 0.86 3mhfB1 LYS 53 HD2 -0.27 0.04 -0.18 -0.04 1.69 1.24 3mhfB1 LYS 53 HD3 -0.42 -0.05 -0.07 -0.04 1.68 1.10 3mhfB1 LYS 53 HE2 -0.47 -0.03 -0.01 -0.04 2.99 2.43 3mhfB1 LYS 53 HE3 -0.15 -0.18 -0.02 -0.04 2.99 2.60 3mhfB1 SER 54 H -0.11 0.35 -0.37 -0.55 8.46 7.79 3mhfB1 SER 54 HA -0.04 0.05 0.53 -0.75 4.49 4.28 3mhfB1 SER 54 HB2 -0.04 0.06 0.20 -0.04 3.95 4.13 3mhfB1 SER 54 HB3 -0.02 -0.02 0.00 -0.04 3.93 3.85 3mhfB1 LEU 55 H -0.06 0.72 0.02 -0.55 8.37 8.50 3mhfB1 LEU 55 HA 0.02 0.03 0.45 -0.75 4.35 4.09 3mhfB1 LEU 55 HB2 -0.05 0.07 0.17 -0.04 1.64 1.79 3mhfB1 LEU 55 HB3 0.04 -0.06 -0.05 -0.04 1.64 1.53 3mhfB1 LEU 55 HG -0.02 0.15 -0.02 -0.04 1.64 1.70 3mhfB1 LEU 55 HD13 -0.01 -0.05 -0.04 -0.04 0.93 0.79 3mhfB1 LEU 55 HD23 0.06 -0.01 -0.01 -0.04 0.89 0.88 3mhfB1 VAL 56 H -0.02 0.70 -0.04 -0.55 8.24 8.34 3mhfB1 VAL 56 HA 0.03 -0.03 0.39 -0.75 4.13 3.76 3mhfB1 VAL 56 HB 0.08 0.12 0.10 -0.04 2.12 2.37 3mhfB1 VAL 56 HG13 -0.58 -0.02 -0.16 -0.04 0.97 0.17 3mhfB1 VAL 56 HG23 -0.32 0.01 -0.00 -0.04 0.95 0.59 3mhfB1 SER 57 H 0.03 0.49 -0.34 -0.55 8.46 8.10 3mhfB1 SER 57 HA 0.04 -0.06 0.32 -0.75 4.49 4.04 3mhfB1 SER 57 HB2 0.02 -0.04 0.07 -0.04 3.95 3.96 3mhfB1 SER 57 HB3 0.00 0.05 0.18 -0.04 3.93 4.12 3mhfB1 GLU 58 H 0.01 0.64 -0.06 -0.55 8.60 8.65 3mhfB1 GLU 58 HA -0.00 0.22 0.41 -0.75 4.29 4.16 3mhfB1 GLU 58 HB2 0.01 0.02 0.13 -0.04 2.09 2.20 3mhfB1 GLU 58 HB3 0.02 -0.05 0.13 -0.04 1.99 2.05 3mhfB1 GLU 58 HG2 0.01 -0.06 -0.12 -0.04 2.34 2.13 3mhfB1 GLU 58 HG3 -0.00 0.12 0.09 -0.04 2.34 2.50 3mhfB1 GLU 59 H 0.05 0.48 -0.17 -0.55 8.60 8.41 3mhfB1 GLU 59 HA 0.07 0.08 0.44 -0.75 4.29 4.13 3mhfB1 GLU 59 HB2 0.13 -0.00 0.06 -0.04 2.09 2.24 3mhfB1 GLU 59 HB3 0.16 -0.06 -0.08 -0.04 1.99 1.97 3mhfB1 GLU 59 HG2 0.07 0.15 0.09 -0.04 2.34 2.61 3mhfB1 GLU 59 HG3 0.11 -0.12 0.03 -0.04 2.34 2.32 3mhfB1 LEU 60 H 0.09 0.54 -0.06 -0.55 8.37 8.40 3mhfB1 LEU 60 HA 0.37 0.16 0.70 -0.75 4.35 4.83 3mhfB1 LEU 60 HB2 0.12 0.14 0.05 -0.04 1.64 1.92 3mhfB1 LEU 60 HB3 0.22 -0.08 -0.02 -0.04 1.64 1.72 3mhfB1 LEU 60 HG 0.19 0.00 -0.02 -0.04 1.64 1.77 3mhfB1 LEU 60 HD13 0.27 -0.04 -0.11 -0.04 0.93 1.01 3mhfB1 LEU 60 HD23 0.27 0.01 -0.26 -0.04 0.89 0.88 3mhfB1 THR 61 H 0.02 0.47 -0.00 -0.55 8.28 8.23 3mhfB1 THR 61 HA 0.04 -0.02 0.32 -0.75 4.39 3.98 3mhfB1 THR 61 HB -0.00 0.03 0.08 -0.04 4.32 4.39 3mhfB1 THR 61 HG23 0.03 -0.00 0.09 -0.04 1.22 1.29 3mhfB1 PRO 62 HA -0.21 0.02 0.50 -0.51 4.44 4.24 3mhfB1 PRO 62 HB2 -1.47 0.04 -0.08 -0.04 2.28 0.73 3mhfB1 PRO 62 HB3 -0.42 -0.05 0.10 -0.04 2.02 1.61 3mhfB1 PRO 62 HG2 -0.31 0.10 0.02 -0.04 2.03 1.80 3mhfB1 PRO 62 HG3 -0.20 -0.03 0.07 -0.04 2.03 1.83 3mhfB1 PRO 62 HD2 -0.19 0.08 -0.77 -0.04 3.68 2.76 3mhfB1 PRO 62 HD3 -0.11 0.17 -0.07 -0.04 3.65 3.60 3mhfB1 PHE 63 H -0.12 0.54 -0.48 -0.55 8.34 7.72 3mhfB1 PHE 63 HA 0.08 0.18 0.86 -0.75 4.62 4.98 3mhfB1 PHE 63 HB2 0.09 0.00 0.03 -0.04 3.15 3.23 3mhfB1 PHE 63 HB3 0.09 -0.08 0.10 -0.04 3.06 3.13 3mhfB1 PHE 63 HD2 0.17 0.03 -0.02 -0.04 7.28 7.42 3mhfB1 PHE 63 HE2 0.12 0.05 0.01 -0.04 7.38 7.52 3mhfB1 PHE 63 HZ -0.03 -0.04 0.01 -0.04 7.32 7.23 3mhfB1 ALA 64 H 0.06 0.47 -0.09 -0.55 8.40 8.30 3mhfB1 ALA 64 HA 0.11 0.15 0.98 -0.75 4.34 4.83 3mhfB1 ALA 64 HB3 0.10 -0.02 0.10 -0.04 1.41 1.55 3mhfB1 SER 65 H 0.09 0.24 0.19 -0.55 8.46 8.43 3mhfB1 SER 65 HA 0.06 0.20 0.40 -0.75 4.49 4.39 3mhfB1 SER 65 HB2 0.09 0.03 -0.24 -0.04 3.95 3.79 3mhfB1 SER 65 HB3 0.08 -0.04 0.08 -0.04 3.93 4.01 3mhfB1 SER 66 H 0.06 0.14 -0.08 -0.55 8.46 8.04 3mhfB1 SER 66 HA 0.02 0.25 0.38 -0.75 4.49 4.39 3mhfB1 SER 66 HB2 -0.02 -0.10 -0.24 -0.04 3.95 3.56 3mhfB1 SER 66 HB3 0.02 0.18 0.05 -0.04 3.93 4.13 3mhfB1 ILE 67 H 0.00 0.63 0.16 -0.55 8.25 8.49 3mhfB1 ILE 67 HA 0.05 0.08 0.89 -0.75 4.18 4.45 3mhfB1 ILE 67 HB 0.05 0.02 -0.06 -0.04 1.89 1.86 3mhfB1 ILE 67 HG12 0.05 -0.05 -0.42 -0.04 1.49 1.03 3mhfB1 ILE 67 HG13 0.10 0.08 0.04 -0.04 1.21 1.39 3mhfB1 ILE 67 HG23 0.01 0.05 -0.01 -0.04 0.93 0.94 3mhfB1 ILE 67 HD13 0.10 -0.01 -0.11 -0.04 0.88 0.82 3mhfB1 LEU 68 H 0.06 0.68 0.23 -0.55 8.37 8.80 3mhfB1 LEU 68 HA -0.04 0.26 0.89 -0.75 4.35 4.71 3mhfB1 LEU 68 HB2 -0.01 0.05 -0.11 -0.04 1.64 1.53 3mhfB1 LEU 68 HB3 0.05 -0.09 0.13 -0.04 1.64 1.69 3mhfB1 LEU 68 HG 0.01 -0.17 -0.34 -0.04 1.64 1.11 3mhfB1 LEU 68 HD13 -0.04 0.06 -0.27 -0.04 0.93 0.64 3mhfB1 LEU 68 HD23 0.03 -0.02 -0.14 -0.04 0.89 0.71 3mhfB1 LEU 69 H -0.06 0.77 0.30 -0.55 8.37 8.83 3mhfB1 LEU 69 HA -0.08 0.19 0.66 -0.75 4.35 4.37 3mhfB1 LEU 69 HB2 -0.08 0.11 -0.05 -0.04 1.64 1.57 3mhfB1 LEU 69 HB3 -0.12 -0.09 0.05 -0.04 1.64 1.44 3mhfB1 LEU 69 HG -0.02 -0.04 -0.54 -0.04 1.64 0.99 3mhfB1 LEU 69 HD13 -0.05 0.10 -0.17 -0.04 0.93 0.77 3mhfB1 LEU 69 HD23 -0.18 0.03 0.02 -0.04 0.89 0.72 3mhfB1 ASP 70 H -0.13 0.19 0.21 -0.55 8.40 8.12 3mhfB1 ASP 70 HA -0.16 0.20 0.97 -0.75 4.63 4.88 3mhfB1 ASP 70 HB2 -0.11 -0.06 0.13 -0.04 2.71 2.62 3mhfB1 ASP 70 HB3 -0.07 0.18 0.14 -0.04 2.70 2.91 3mhfB1 PRO 71 HA -0.34 0.15 0.43 -0.51 4.44 4.17 3mhfB1 PRO 71 HB2 -0.96 -0.03 -0.04 -0.04 2.28 1.21 3mhfB1 PRO 71 HB3 -1.94 0.09 0.06 -0.04 2.02 0.19 3mhfB1 PRO 71 HG2 -1.00 0.08 0.10 -0.04 2.03 1.16 3mhfB1 PRO 71 HG3 -0.87 0.07 0.05 -0.04 2.03 1.24 3mhfB1 PRO 71 HD2 -0.32 0.02 0.23 -0.04 3.68 3.56 3mhfB1 PRO 71 HD3 -0.30 0.12 0.36 -0.04 3.65 3.79 3mhfB1 GLU 72 H -0.19 -0.00 -0.35 -0.55 8.60 7.51 3mhfB1 GLU 72 HA -0.12 0.15 0.36 -0.75 4.29 3.93 3mhfB1 GLU 72 HB2 -0.17 0.01 0.06 -0.04 2.09 1.94 3mhfB1 GLU 72 HB3 -0.23 -0.11 0.10 -0.04 1.99 1.72 3mhfB1 GLU 72 HG2 -1.31 0.03 -0.26 -0.04 2.34 0.77 3mhfB1 GLU 72 HG3 -0.39 0.05 -0.03 -0.04 2.34 1.93 3mhfB1 TYR 73 H -0.05 0.02 0.02 -0.55 8.29 7.72 3mhfB1 TYR 73 HA -0.06 0.26 0.92 -0.75 4.56 4.93 3mhfB1 TYR 73 HB2 -0.17 0.03 -0.00 -0.04 3.06 2.88 3mhfB1 TYR 73 HB3 -0.13 0.02 -0.03 -0.04 2.98 2.80 3mhfB1 TYR 73 HD2 -0.08 0.05 0.03 -0.04 7.15 7.10 3mhfB1 TYR 73 HE2 -0.03 -0.07 -0.03 -0.04 6.85 6.67 3mhfB1 GLY 74 H -0.07 0.25 -0.06 -0.55 8.43 8.00 3mhfB1 GLY 74 HA2 -0.12 0.06 0.22 -0.51 4.01 3.66 3mhfB1 GLY 74 HA3 -0.13 -0.03 0.35 -0.51 4.01 3.69 3mhfB1 LEU 75 H -0.03 0.17 -0.36 -0.55 8.37 7.59 3mhfB1 LEU 75 HA -0.03 0.11 0.39 -0.75 4.35 4.07 3mhfB1 LEU 75 HB2 0.03 0.02 0.05 -0.04 1.64 1.69 3mhfB1 LEU 75 HB3 0.04 0.04 -0.01 -0.04 1.64 1.67 3mhfB1 LEU 75 HG -0.02 0.04 0.02 -0.04 1.64 1.64 3mhfB1 LEU 75 HD13 0.25 -0.01 0.02 -0.04 0.93 1.16 3mhfB1 LEU 75 HD23 -0.04 0.00 -0.07 -0.04 0.89 0.74 3mhfB1 PRO 76 HA -0.01 0.10 0.51 -0.51 4.44 4.54 3mhfB1 PRO 76 HB2 -0.02 0.06 0.04 -0.04 2.28 2.31 3mhfB1 PRO 76 HB3 -0.01 0.02 0.05 -0.04 2.02 2.05 3mhfB1 PRO 76 HG2 0.00 0.04 0.08 -0.04 2.03 2.11 3mhfB1 PRO 76 HG3 0.01 0.03 0.05 -0.04 2.03 2.08 3mhfB1 PRO 76 HD2 -0.01 0.27 0.00 -0.04 3.68 3.90 3mhfB1 PRO 76 HD3 0.01 0.09 0.06 -0.04 3.65 3.76 3mhfB1 ALA 77 H -0.05 0.12 -0.30 -0.55 8.40 7.62 3mhfB1 ALA 77 HA -0.04 0.01 0.32 -0.75 4.34 3.88 3mhfB1 ALA 77 HB3 -0.10 0.03 -0.13 -0.04 1.41 1.17 3mhfB1 SER 78 H -0.04 0.38 -0.36 -0.55 8.46 7.89 3mhfB1 SER 78 HA -0.02 0.01 0.28 -0.75 4.49 4.01 3mhfB1 SER 78 HB2 -0.03 -0.00 0.00 -0.04 3.95 3.88 3mhfB1 SER 78 HB3 -0.05 -0.05 0.03 -0.04 3.93 3.83 3mhfB1 ARG 79 H -0.01 0.33 -0.29 -0.55 8.46 7.94 3mhfB1 ARG 79 HA -0.00 0.11 0.51 -0.75 4.34 4.21 3mhfB1 ARG 79 HB2 -0.00 0.07 0.12 -0.04 1.90 2.05 3mhfB1 ARG 79 HB3 -0.00 -0.07 0.08 -0.04 1.80 1.77 3mhfB1 ARG 79 HG2 0.01 0.01 0.01 -0.04 1.67 1.65 3mhfB1 ARG 79 HG3 0.00 0.19 0.06 -0.04 1.67 1.89 3mhfB1 ARG 79 HD2 0.00 -0.05 0.01 -0.04 3.22 3.14 3mhfB1 ARG 79 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.14 3mhfB1 VAL 80 H -0.01 0.29 -0.31 -0.55 8.24 7.65 3mhfB1 VAL 80 HA -0.01 0.16 0.77 -0.75 4.13 4.30 3mhfB1 VAL 80 HB -0.00 -0.07 0.13 -0.04 2.12 2.14 3mhfB1 VAL 80 HG13 -0.00 -0.01 -0.07 -0.04 0.97 0.84 3mhfB1 VAL 80 HG23 -0.01 -0.00 -0.00 -0.04 0.95 0.89 3mhfB1 ARG 81 H -0.01 0.21 -0.46 -0.55 8.46 7.65 3mhfB1 ARG 81 HA -0.01 0.01 0.34 -0.75 4.34 3.93 3mhfB1 ARG 81 HB2 -0.00 -0.10 0.05 -0.04 1.90 1.81 3mhfB1 ARG 81 HB3 -0.01 -0.05 0.07 -0.04 1.80 1.77 3mhfB1 ARG 81 HG2 -0.01 0.05 -0.05 -0.04 1.67 1.63 3mhfB1 ARG 81 HG3 -0.01 0.31 -0.31 -0.04 1.67 1.62 3mhfB1 ARG 81 HD2 -0.00 -0.03 -0.14 -0.04 3.22 3.00 3mhfB1 ARG 81 HD3 -0.01 -0.10 -0.00 -0.04 3.22 3.06 3mhfB1 SER 82 H -0.03 0.05 0.09 -0.55 8.46 8.02 3mhfB1 SER 82 HA -0.03 0.04 0.44 -0.75 4.49 4.18 3mhfB1 SER 82 HB2 -0.09 0.07 0.02 -0.04 3.95 3.91 3mhfB1 SER 82 HB3 -0.05 0.08 -0.18 -0.04 3.93 3.74 3mhfB1 GLU 83 H -0.02 0.08 0.17 -0.55 8.60 8.29 3mhfB1 GLU 83 HA -0.01 0.21 0.44 -0.75 4.29 4.18 3mhfB1 GLU 83 HB2 -0.01 -0.06 0.07 -0.04 2.09 2.05 3mhfB1 GLU 83 HB3 -0.00 0.00 0.13 -0.04 1.99 2.08 3mhfB1 GLU 83 HG2 -0.00 0.07 0.05 -0.04 2.34 2.41 3mhfB1 GLU 83 HG3 -0.01 0.01 0.09 -0.04 2.34 2.39 3mhfB1 GLU 84 H -0.02 -0.07 -0.52 -0.55 8.60 7.45 3mhfB1 GLU 84 HA 0.01 0.15 0.69 -0.75 4.29 4.38 3mhfB1 GLU 84 HB2 -0.02 0.05 -0.02 -0.04 2.09 2.06 3mhfB1 GLU 84 HB3 0.01 0.02 0.09 -0.04 1.99 2.07 3mhfB1 GLU 84 HG2 -0.02 -0.14 -0.05 -0.04 2.34 2.10 3mhfB1 GLU 84 HG3 -0.01 0.00 0.00 -0.04 2.34 2.29 3mhfB1 ALA 85 H -0.00 0.25 -0.33 -0.55 8.40 7.77 3mhfB1 ALA 85 HA 0.02 0.34 0.80 -0.75 4.34 4.75 3mhfB1 ALA 85 HB3 0.01 -0.00 -0.08 -0.04 1.41 1.29 3mhfB1 GLY 86 H 0.02 0.66 0.43 -0.55 8.43 9.00 3mhfB1 GLY 86 HA2 0.00 0.09 0.56 -0.51 4.01 4.15 3mhfB1 GLY 86 HA3 0.01 0.06 0.28 -0.51 4.01 3.85 3mhfB1 LEU 87 H -0.03 0.14 0.17 -0.55 8.37 8.11 3mhfB1 LEU 87 HA -0.03 0.26 1.04 -0.75 4.35 4.86 3mhfB1 LEU 87 HB2 -0.02 0.17 -0.13 -0.04 1.64 1.62 3mhfB1 LEU 87 HB3 -0.02 0.05 0.06 -0.04 1.64 1.68 3mhfB1 LEU 87 HG -0.05 -0.17 -0.51 -0.04 1.64 0.87 3mhfB1 LEU 87 HD13 -0.04 0.03 -0.02 -0.04 0.93 0.85 3mhfB1 LEU 87 HD23 -0.03 0.02 -0.30 -0.04 0.89 0.54 3mhfB1 LEU 88 H -0.07 0.69 0.32 -0.55 8.37 8.76 3mhfB1 LEU 88 HA -0.12 0.20 0.92 -0.75 4.35 4.60 3mhfB1 LEU 88 HB2 -0.11 -0.14 -0.04 -0.04 1.64 1.31 3mhfB1 LEU 88 HB3 -0.17 -0.01 -0.14 -0.04 1.64 1.28 3mhfB1 LEU 88 HG -0.34 0.09 -0.32 -0.04 1.64 1.02 3mhfB1 LEU 88 HD13 -0.13 -0.00 -0.38 -0.04 0.93 0.38 3mhfB1 LEU 88 HD23 -0.66 -0.01 -0.25 -0.04 0.89 -0.08 3mhfB1 LEU 89 H -0.08 0.57 0.27 -0.55 8.37 8.58 3mhfB1 LEU 89 HA -0.12 0.30 1.05 -0.75 4.35 4.82 3mhfB1 LEU 89 HB2 -0.14 -0.00 0.10 -0.04 1.64 1.56 3mhfB1 LEU 89 HB3 -0.27 0.01 -0.01 -0.04 1.64 1.33 3mhfB1 LEU 89 HG -0.10 -0.02 -0.34 -0.04 1.64 1.15 3mhfB1 LEU 89 HD13 -0.16 0.03 -0.08 -0.04 0.93 0.68 3mhfB1 LEU 89 HD23 -0.14 0.02 -0.19 -0.04 0.89 0.53 3mhfB1 ALA 90 H -0.12 0.51 0.34 -0.55 8.40 8.58 3mhfB1 ALA 90 HA 0.01 0.13 0.63 -0.75 4.34 4.36 3mhfB1 ALA 90 HB3 -0.07 -0.05 0.09 -0.04 1.41 1.34 3mhfB1 TYR 91 H 0.16 0.35 0.45 -0.55 8.29 8.69 3mhfB1 TYR 91 HA -0.02 0.14 0.80 -0.75 4.56 4.73 3mhfB1 TYR 91 HB2 0.13 0.08 -0.01 -0.04 3.06 3.22 3mhfB1 TYR 91 HB3 0.46 0.00 0.06 -0.04 2.98 3.45 3mhfB1 TYR 91 HD2 0.10 0.03 0.00 -0.04 7.15 7.24 3mhfB1 TYR 91 HE2 0.04 0.10 -0.24 -0.04 6.85 6.71 3mhfB1 GLU 92 H -0.10 -0.03 0.20 -0.55 8.60 8.12 3mhfB1 GLU 92 HA -0.06 0.16 0.74 -0.75 4.29 4.37 3mhfB1 GLU 92 HB2 -0.73 0.14 0.15 -0.04 2.09 1.60 3mhfB1 GLU 92 HB3 -1.56 -0.15 0.18 -0.04 1.99 0.42 3mhfB1 GLU 92 HG2 -0.21 0.10 -0.53 -0.04 2.34 1.66 3mhfB1 GLU 92 HG3 -0.39 0.11 0.02 -0.04 2.34 2.04 3mhfB1 LYS 93 H -0.02 0.71 0.32 -0.55 8.42 8.87 3mhfB1 LYS 93 HA -0.01 -0.04 0.67 -0.75 4.32 4.17 3mhfB1 LYS 93 HB2 0.01 0.08 0.10 -0.04 1.87 2.02 3mhfB1 LYS 93 HB3 0.01 -0.00 0.01 -0.04 1.79 1.76 3mhfB1 LYS 93 HG2 0.03 -0.12 0.00 -0.04 1.46 1.34 3mhfB1 LYS 93 HG3 0.04 0.11 -0.32 -0.04 1.46 1.25 3mhfB1 LYS 93 HD2 0.03 0.03 -0.07 -0.04 1.69 1.64 3mhfB1 LYS 93 HD3 0.02 -0.04 -0.02 -0.04 1.68 1.60 3mhfB1 LYS 93 HE2 0.05 -0.13 0.04 -0.04 2.99 2.90 3mhfB1 LYS 93 HE3 0.06 0.28 -0.02 -0.04 2.99 3.28 3mhfB1 THR 94 H -0.01 0.01 0.15 -0.55 8.28 7.88 3mhfB1 THR 94 HA -0.01 0.08 0.35 -0.75 4.39 4.06 3mhfB1 THR 94 HB 0.01 -0.07 0.09 -0.04 4.32 4.32 3mhfB1 THR 94 HG23 -0.00 -0.03 0.11 -0.04 1.22 1.26 3mhfB1 GLY 95 H 0.10 0.05 0.13 -0.55 8.43 8.16 3mhfB1 GLY 95 HA2 0.08 -0.01 0.29 -0.51 4.01 3.86 3mhfB1 GLY 95 HA3 -0.05 0.01 0.19 -0.51 4.01 3.66 3mhfB1 TYR 96 H -0.38 0.22 0.17 -0.55 8.29 7.75 3mhfB1 TYR 96 HA -0.08 0.18 0.51 -0.75 4.56 4.42 3mhfB1 TYR 96 HB2 -0.23 -0.07 0.03 -0.04 3.06 2.74 3mhfB1 TYR 96 HB3 -0.27 0.19 -0.17 -0.04 2.98 2.69 3mhfB1 TYR 96 HD2 -0.37 0.08 -0.40 -0.04 7.15 6.43 3mhfB1 TYR 96 HE2 -0.26 0.02 -0.10 -0.04 6.85 6.47 3mhfB1 ASP 97 H 0.06 0.15 0.11 -0.55 8.40 8.17 3mhfB1 ASP 97 HA -0.05 0.07 0.60 -0.75 4.63 4.50 3mhfB1 ASP 97 HB2 0.00 0.10 0.13 -0.04 2.71 2.90 3mhfB1 ASP 97 HB3 0.02 -0.06 0.17 -0.04 2.70 2.79 3mhfB1 ALA 98 H -0.08 0.16 0.25 -0.55 8.40 8.18 3mhfB1 ALA 98 HA 0.05 0.17 0.45 -0.75 4.34 4.25 3mhfB1 ALA 98 HB3 -0.08 0.01 0.10 -0.04 1.41 1.40 3mhfB1 THR 99 H -0.01 -0.04 -0.14 -0.55 8.28 7.54 3mhfB1 THR 99 HA 0.00 0.10 0.40 -0.75 4.39 4.14 3mhfB1 THR 99 HB -0.00 -0.07 0.05 -0.04 4.32 4.25 3mhfB1 THR 99 HG23 0.00 0.01 -0.11 -0.04 1.22 1.08 3mhfB1 THR 100 H 0.02 0.08 -0.32 -0.55 8.28 7.50 3mhfB1 THR 100 HA 0.02 0.27 0.89 -0.75 4.39 4.82 3mhfB1 THR 100 HB 0.02 -0.13 0.16 -0.04 4.32 4.32 3mhfB1 THR 100 HG23 0.01 0.02 -0.10 -0.04 1.22 1.10 3mhfB1 THR 101 H 0.03 0.10 0.15 -0.55 8.28 8.02 3mhfB1 THR 101 HA 0.04 0.33 0.85 -0.75 4.39 4.86 3mhfB1 THR 101 HB 0.11 -0.01 0.18 -0.04 4.32 4.56 3mhfB1 THR 101 HG23 0.04 0.04 -0.07 -0.04 1.22 1.19 3mhfB1 SER 102 H 0.03 0.01 -0.05 -0.55 8.46 7.91 3mhfB1 SER 102 HA 0.08 0.12 0.43 -0.75 4.49 4.37 3mhfB1 SER 102 HB2 0.04 0.07 0.02 -0.04 3.95 4.04 3mhfB1 SER 102 HB3 0.03 -0.03 0.07 -0.04 3.93 3.97 3mhfB1 ARG 103 H -0.04 0.03 -0.21 -0.55 8.46 7.68 3mhfB1 ARG 103 HA -0.07 -0.07 0.27 -0.75 4.34 3.72 3mhfB1 ARG 103 HB2 -0.32 0.13 -0.17 -0.04 1.90 1.50 3mhfB1 ARG 103 HB3 -0.42 0.00 0.05 -0.04 1.80 1.40 3mhfB1 ARG 103 HG2 -0.62 0.00 -0.12 -0.04 1.67 0.89 3mhfB1 ARG 103 HG3 -0.62 0.02 -0.36 -0.04 1.67 0.67 3mhfB1 ARG 103 HD2 -1.95 -0.01 -0.19 -0.04 3.22 1.03 3mhfB1 ARG 103 HD3 -2.40 -0.03 -0.14 -0.04 3.22 0.61 3mhfB1 LEU 104 H 0.01 -0.11 -0.16 -0.55 8.37 7.56 3mhfB1 LEU 104 HA 0.04 0.18 0.41 -0.75 4.35 4.23 3mhfB1 LEU 104 HB2 -0.01 -0.09 0.05 -0.04 1.64 1.54 3mhfB1 LEU 104 HB3 -0.05 0.16 0.03 -0.04 1.64 1.73 3mhfB1 LEU 104 HG 0.02 -0.18 -0.11 -0.04 1.64 1.33 3mhfB1 LEU 104 HD13 0.01 -0.01 -0.00 -0.04 0.93 0.88 3mhfB1 LEU 104 HD23 0.03 0.03 0.01 -0.04 0.89 0.91 3mhfB1 PRO 105 HA 0.06 0.14 0.61 -0.51 4.44 4.74 3mhfB1 PRO 105 HB2 0.34 -0.02 -0.01 -0.04 2.28 2.55 3mhfB1 PRO 105 HB3 0.32 0.07 0.16 -0.04 2.02 2.53 3mhfB1 PRO 105 HG2 -0.42 -0.00 0.06 -0.04 2.03 1.63 3mhfB1 PRO 105 HG3 0.12 0.07 0.11 -0.04 2.03 2.29 3mhfB1 PRO 105 HD2 -0.04 0.02 0.21 -0.04 3.68 3.83 3mhfB1 PRO 105 HD3 0.09 0.23 0.26 -0.04 3.65 4.19 3mhfB1 ASP 106 H 0.14 0.20 0.11 -0.55 8.40 8.31 3mhfB1 ASP 106 HA -0.07 0.07 0.61 -0.75 4.63 4.49 3mhfB1 ASP 106 HB2 -0.05 0.12 -0.33 -0.04 2.71 2.41 3mhfB1 ASP 106 HB3 0.01 -0.06 0.03 -0.04 2.70 2.64 3mhfB1 CYS 107 H 0.33 0.14 0.10 -0.55 8.50 8.53 3mhfB1 CYS 107 HA 0.09 0.11 0.65 -0.75 4.58 4.67 3mhfB1 CYS 107 HB2 -0.02 -0.00 0.04 -0.04 2.97 2.95 3mhfB1 CYS 107 HB3 -0.39 0.13 0.04 -0.04 2.97 2.70 3mhfB1 LEU 108 H 0.10 0.66 0.27 -0.55 8.37 8.85 3mhfB1 LEU 108 HA 0.12 -0.05 0.47 -0.75 4.35 4.14 3mhfB1 LEU 108 HB2 0.35 0.03 0.10 -0.04 1.64 2.08 3mhfB1 LEU 108 HB3 0.35 -0.08 -0.04 -0.04 1.64 1.82 3mhfB1 LEU 108 HG 0.05 0.12 -0.37 -0.04 1.64 1.39 3mhfB1 LEU 108 HD13 -0.22 0.00 -0.05 -0.04 0.93 0.62 3mhfB1 LEU 108 HD23 0.02 -0.02 -0.06 -0.04 0.89 0.80 3mhfB1 ASP 109 H 0.13 0.07 0.18 -0.55 8.40 8.23 3mhfB1 ASP 109 HA 0.10 0.13 0.28 -0.75 4.63 4.38 3mhfB1 ASP 109 HB2 0.08 -0.07 0.13 -0.04 2.71 2.80 3mhfB1 ASP 109 HB3 0.05 0.04 -0.01 -0.04 2.70 2.74 3mhfB1 VAL 110 H 0.18 0.01 -0.20 -0.55 8.24 7.68 3mhfB1 VAL 110 HA -0.04 0.29 0.99 -0.75 4.13 4.62 3mhfB1 VAL 110 HB -0.24 0.03 0.17 -0.04 2.12 2.04 3mhfB1 VAL 110 HG13 -0.04 -0.01 -0.08 -0.04 0.97 0.81 3mhfB1 VAL 110 HG23 -0.13 -0.02 -0.04 -0.04 0.95 0.72 3mhfB1 TRP 111 H 0.31 0.55 -0.29 -0.55 7.97 7.99 3mhfB1 TRP 111 HA 0.05 0.17 0.96 -0.75 4.62 5.05 3mhfB1 TRP 111 HB2 0.23 0.02 0.02 -0.04 3.23 3.46 3mhfB1 TRP 111 HB3 0.10 0.01 0.02 -0.04 3.23 3.32 3mhfB1 TRP 111 HD1 0.05 -0.18 -0.25 -0.04 7.22 6.79 3mhfB1 TRP 111 HE1 -0.01 -0.02 -0.14 -0.04 10.20 9.99 3mhfB1 TRP 111 HE3 -0.04 -0.08 -0.12 -0.04 7.59 7.31 3mhfB1 TRP 111 HZ2 -0.02 0.05 -0.03 -0.04 7.44 7.40 3mhfB1 TRP 111 HZ3 -0.03 0.20 -0.28 -0.04 7.13 6.97 3mhfB1 TRP 111 HH2 -0.02 0.06 -0.02 -0.04 7.19 7.16 3mhfB1 SER 112 H 0.23 0.21 0.22 -0.55 8.46 8.58 3mhfB1 SER 112 HA 0.26 0.22 0.58 -0.75 4.49 4.81 3mhfB1 SER 112 HB2 0.04 -0.02 0.15 -0.04 3.95 4.08 3mhfB1 SER 112 HB3 0.07 0.20 -0.09 -0.04 3.93 4.07 3mhfB1 ALA 113 H -0.11 0.24 0.13 -0.55 8.40 8.11 3mhfB1 ALA 113 HA -0.34 0.10 0.43 -0.75 4.34 3.78 3mhfB1 ALA 113 HB3 -0.14 0.06 -0.01 -0.04 1.41 1.27 3mhfB1 LYS 114 H -0.04 0.07 -0.17 -0.55 8.42 7.72 3mhfB1 LYS 114 HA -0.02 0.18 0.42 -0.75 4.32 4.14 3mhfB1 LYS 114 HB2 -0.02 0.06 0.06 -0.04 1.87 1.93 3mhfB1 LYS 114 HB3 -0.02 -0.07 0.04 -0.04 1.79 1.70 3mhfB1 LYS 114 HG2 -0.02 0.00 -0.27 -0.04 1.46 1.14 3mhfB1 LYS 114 HG3 -0.02 0.07 0.01 -0.04 1.46 1.48 3mhfB1 LYS 114 HD2 -0.02 -0.03 -0.05 -0.04 1.69 1.55 3mhfB1 LYS 114 HD3 -0.02 0.03 -0.05 -0.04 1.68 1.60 3mhfB1 LYS 114 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.88 3mhfB1 LYS 114 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.91 3mhfB1 ARG 115 H 0.01 0.01 -0.25 -0.55 8.46 7.68 3mhfB1 ARG 115 HA 0.00 0.11 0.42 -0.75 4.34 4.12 3mhfB1 ARG 115 HB2 0.09 -0.25 0.19 -0.04 1.90 1.90 3mhfB1 ARG 115 HB3 -0.25 0.08 0.03 -0.04 1.80 1.61 3mhfB1 ARG 115 HG2 -0.22 0.06 0.02 -0.04 1.67 1.49 3mhfB1 ARG 115 HG3 -0.09 -0.08 -0.02 -0.04 1.67 1.44 3mhfB1 ARG 115 HD2 -0.13 -0.17 -0.07 -0.04 3.22 2.81 3mhfB1 ARG 115 HD3 -0.51 0.22 0.10 -0.04 3.22 2.99 3mhfB1 ILE 116 H 0.12 0.46 -0.14 -0.55 8.25 8.14 3mhfB1 ILE 116 HA 0.18 0.03 0.47 -0.75 4.18 4.10 3mhfB1 ILE 116 HB -0.11 0.08 0.15 -0.04 1.89 1.98 3mhfB1 ILE 116 HG12 -0.20 -0.01 -0.03 -0.04 1.49 1.21 3mhfB1 ILE 116 HG13 0.10 -0.02 0.01 -0.04 1.21 1.25 3mhfB1 ILE 116 HG23 -0.08 -0.00 -0.16 -0.04 0.93 0.65 3mhfB1 ILE 116 HD13 -0.36 -0.01 -0.12 -0.04 0.88 0.35 3mhfB1 LYS 117 H 0.01 0.53 -0.15 -0.55 8.42 8.26 3mhfB1 LYS 117 HA 0.00 0.14 0.41 -0.75 4.32 4.12 3mhfB1 LYS 117 HB2 -0.01 -0.01 0.04 -0.04 1.87 1.84 3mhfB1 LYS 117 HB3 -0.00 0.03 0.14 -0.04 1.79 1.92 3mhfB1 LYS 117 HG2 0.00 -0.04 -0.21 -0.04 1.46 1.17 3mhfB1 LYS 117 HG3 0.00 0.07 0.00 -0.04 1.46 1.49 3mhfB1 LYS 117 HD2 -0.01 0.07 -0.04 -0.04 1.69 1.67 3mhfB1 LYS 117 HD3 -0.00 -0.12 -0.00 -0.04 1.68 1.52 3mhfB1 LYS 117 HE2 0.00 -0.10 -0.02 -0.04 2.99 2.83 3mhfB1 LYS 117 HE3 0.00 0.03 -0.02 -0.04 2.99 2.96 3mhfB1 GLU 118 H 0.04 0.52 -0.10 -0.55 8.60 8.52 3mhfB1 GLU 118 HA 0.02 0.06 0.47 -0.75 4.29 4.08 3mhfB1 GLU 118 HB2 0.02 -0.00 0.14 -0.04 2.09 2.21 3mhfB1 GLU 118 HB3 0.01 -0.05 0.05 -0.04 1.99 1.96 3mhfB1 GLU 118 HG2 -0.00 -0.02 0.03 -0.04 2.34 2.30 3mhfB1 GLU 118 HG3 0.00 0.12 0.06 -0.04 2.34 2.48 3mhfB1 ALA 119 H 0.12 0.36 -0.46 -0.55 8.40 7.88 3mhfB1 ALA 119 HA 0.10 0.05 0.57 -0.75 4.34 4.30 3mhfB1 ALA 119 HB3 0.22 -0.02 0.10 -0.04 1.41 1.68 3mhfB1 GLY 120 H 0.03 0.46 -0.52 -0.55 8.43 7.86 3mhfB1 GLY 120 HA2 0.01 0.03 0.23 -0.51 4.01 3.77 3mhfB1 GLY 120 HA3 0.01 0.10 0.55 -0.51 4.01 4.17 3mhfB1 ALA 121 H 0.00 0.26 -0.08 -0.55 8.40 8.04 3mhfB1 ALA 121 HA -0.03 0.08 0.33 -0.75 4.34 3.96 3mhfB1 ALA 121 HB3 -0.05 -0.03 -0.06 -0.04 1.41 1.23 3mhfB1 GLU 122 H -0.04 0.72 0.41 -0.55 8.60 9.15 3mhfB1 GLU 122 HA -0.01 0.00 0.81 -0.75 4.29 4.34 3mhfB1 GLU 122 HB2 -0.04 -0.03 0.03 -0.04 2.09 2.01 3mhfB1 GLU 122 HB3 -0.00 0.00 0.19 -0.04 1.99 2.14 3mhfB1 GLU 122 HG2 -0.01 0.00 0.17 -0.04 2.34 2.46 3mhfB1 GLU 122 HG3 0.00 -0.00 0.09 -0.04 2.34 2.38 3mhfB1 ALA 123 H -0.06 0.20 0.05 -0.55 8.40 8.04 3mhfB1 ALA 123 HA 0.02 0.22 0.33 -0.75 4.34 4.15 3mhfB1 ALA 123 HB3 -0.19 0.02 -0.15 -0.04 1.41 1.04 3mhfB1 VAL 124 H 0.10 0.67 0.17 -0.55 8.24 8.63 3mhfB1 VAL 124 HA -0.00 0.17 0.90 -0.75 4.13 4.44 3mhfB1 VAL 124 HB 0.09 0.08 0.14 -0.04 2.12 2.38 3mhfB1 VAL 124 HG13 0.08 -0.03 -0.23 -0.04 0.97 0.75 3mhfB1 VAL 124 HG23 -0.12 -0.01 -0.06 -0.04 0.95 0.72 3mhfB1 LYS 125 H 0.07 0.65 0.23 -0.55 8.42 8.82 3mhfB1 LYS 125 HA 0.25 0.39 1.01 -0.75 4.32 5.22 3mhfB1 LYS 125 HB2 0.00 0.03 -0.16 -0.04 1.87 1.70 3mhfB1 LYS 125 HB3 0.02 -0.05 -0.16 -0.04 1.79 1.56 3mhfB1 LYS 125 HG2 0.10 0.11 -0.11 -0.04 1.46 1.51 3mhfB1 LYS 125 HG3 0.05 -0.00 -0.17 -0.04 1.46 1.29 3mhfB1 LYS 125 HD2 -0.00 -0.03 -0.18 -0.04 1.69 1.44 3mhfB1 LYS 125 HD3 0.01 -0.15 -0.37 -0.04 1.68 1.13 3mhfB1 LYS 125 HE2 -0.03 0.02 -0.28 -0.04 2.99 2.66 3mhfB1 LYS 125 HE3 0.01 0.04 -0.18 -0.04 2.99 2.82 3mhfB1 PHE 126 H 0.34 0.73 0.32 -0.55 8.34 9.18 3mhfB1 PHE 126 HA 0.13 -0.10 0.87 -0.75 4.62 4.77 3mhfB1 PHE 126 HB2 0.34 0.02 -0.19 -0.04 3.15 3.28 3mhfB1 PHE 126 HB3 0.38 0.07 0.02 -0.04 3.06 3.49 3mhfB1 PHE 126 HD2 0.08 -0.03 -0.32 -0.04 7.28 6.97 3mhfB1 PHE 126 HE2 -0.02 -0.00 -0.19 -0.04 7.38 7.13 3mhfB1 PHE 126 HZ 0.10 -0.17 -0.13 -0.04 7.32 7.08 3mhfB1 LEU 127 H -0.55 0.06 0.13 -0.55 8.37 7.47 3mhfB1 LEU 127 HA -0.12 0.26 0.88 -0.75 4.35 4.61 3mhfB1 LEU 127 HB2 -0.18 -0.06 -0.00 -0.04 1.64 1.35 3mhfB1 LEU 127 HB3 -0.30 -0.01 0.09 -0.04 1.64 1.37 3mhfB1 LEU 127 HG -0.28 0.05 -0.15 -0.04 1.64 1.22 3mhfB1 LEU 127 HD13 -0.17 -0.03 -0.10 -0.04 0.93 0.59 3mhfB1 LEU 127 HD23 -0.72 0.03 -0.49 -0.04 0.89 -0.32 3mhfB1 LEU 128 H -0.11 0.84 0.36 -0.55 8.37 8.91 3mhfB1 LEU 128 HA 0.05 0.13 0.87 -0.75 4.35 4.65 3mhfB1 LEU 128 HB2 0.16 -0.02 -0.08 -0.04 1.64 1.66 3mhfB1 LEU 128 HB3 -0.14 0.05 0.09 -0.04 1.64 1.60 3mhfB1 LEU 128 HG 0.13 0.07 -0.50 -0.04 1.64 1.30 3mhfB1 LEU 128 HD13 0.20 -0.02 0.05 -0.04 0.93 1.11 3mhfB1 LEU 128 HD23 -0.42 -0.01 -0.14 -0.04 0.89 0.28 3mhfB1 TYR 129 H 0.14 0.23 0.10 -0.55 8.29 8.20 3mhfB1 TYR 129 HA 0.06 0.28 0.92 -0.75 4.56 5.07 3mhfB1 TYR 129 HB2 -0.16 0.14 0.12 -0.04 3.06 3.12 3mhfB1 TYR 129 HB3 -0.32 -0.04 -0.10 -0.04 2.98 2.49 3mhfB1 TYR 129 HD2 -0.14 0.12 -0.11 -0.04 7.15 6.98 3mhfB1 TYR 129 HE2 -0.01 0.01 -0.13 -0.04 6.85 6.68 3mhfB1 TYR 130 H 0.38 0.49 0.16 -0.55 8.29 8.76 3mhfB1 TYR 130 HA 0.23 0.17 0.84 -0.75 4.56 5.05 3mhfB1 TYR 130 HB2 0.08 0.05 -0.31 -0.04 3.06 2.84 3mhfB1 TYR 130 HB3 0.11 -0.03 -0.05 -0.04 2.98 2.98 3mhfB1 TYR 130 HD2 0.14 0.01 -0.14 -0.04 7.15 7.11 3mhfB1 TYR 130 HE2 0.12 0.01 -0.05 -0.04 6.85 6.88 3mhfB1 ASP 131 H -0.39 0.26 0.02 -0.55 8.40 7.74 3mhfB1 ASP 131 HA -0.18 0.21 0.93 -0.75 4.63 4.84 3mhfB1 ASP 131 HB2 -1.07 0.10 -0.12 -0.04 2.71 1.58 3mhfB1 ASP 131 HB3 -0.60 0.00 0.14 -0.04 2.70 2.20 3mhfB1 ILE 132 H -0.03 0.27 0.04 -0.55 8.25 7.97 3mhfB1 ILE 132 HA 0.00 0.10 0.28 -0.75 4.18 3.81 3mhfB1 ILE 132 HB 0.03 0.08 0.05 -0.04 1.89 2.01 3mhfB1 ILE 132 HG12 -0.13 0.02 -0.07 -0.04 1.49 1.27 3mhfB1 ILE 132 HG13 -0.01 -0.00 -0.06 -0.04 1.21 1.10 3mhfB1 ILE 132 HG23 -0.21 0.01 -0.10 -0.04 0.93 0.59 3mhfB1 ILE 132 HD13 0.09 0.02 -0.07 -0.04 0.88 0.89 3mhfB1 ASP 133 H -0.10 -0.05 -0.49 -0.55 8.40 7.21 3mhfB1 ASP 133 HA -0.01 0.24 0.65 -0.75 4.63 4.76 3mhfB1 ASP 133 HB2 -0.03 -0.09 -0.02 -0.04 2.71 2.53 3mhfB1 ASP 133 HB3 -0.01 0.02 0.10 -0.04 2.70 2.78 3mhfB1 GLY 134 H -0.18 0.56 -0.23 -0.55 8.43 8.02 3mhfB1 GLY 134 HA2 -0.09 0.01 0.38 -0.51 4.01 3.80 3mhfB1 GLY 134 HA3 -0.16 -0.01 0.35 -0.51 4.01 3.67 3mhfB1 ASP 135 H -0.05 0.07 0.13 -0.55 8.40 8.00 3mhfB1 ASP 135 HA -0.02 0.08 0.39 -0.75 4.63 4.33 3mhfB1 ASP 135 HB2 -0.01 0.08 0.16 -0.04 2.71 2.91 3mhfB1 ASP 135 HB3 -0.01 -0.03 0.16 -0.04 2.70 2.78 3mhfB1 GLN 136 H -0.01 0.16 0.23 -0.55 8.47 8.30 3mhfB1 GLN 136 HA 0.00 0.21 0.34 -0.75 4.36 4.16 3mhfB1 GLN 136 HB2 0.00 0.08 0.16 -0.04 2.15 2.35 3mhfB1 GLN 136 HB3 0.01 -0.05 0.10 -0.04 2.02 2.04 3mhfB1 GLN 136 HG2 0.02 -0.03 -0.04 -0.04 2.40 2.32 3mhfB1 GLN 136 HG3 0.02 0.08 0.06 -0.04 2.39 2.50 3mhfB1 GLN 136 HE21 0.01 0.03 0.00 -0.04 6.97 6.97 3mhfB1 GLN 136 HE22 0.01 -0.05 -0.03 -0.04 7.69 7.58 3mhfB1 ASP 137 H 0.01 0.05 -0.07 -0.55 8.40 7.85 3mhfB1 ASP 137 HA 0.04 0.16 0.55 -0.75 4.63 4.63 3mhfB1 ASP 137 HB2 0.02 -0.05 0.07 -0.04 2.71 2.71 3mhfB1 ASP 137 HB3 0.03 0.06 0.01 -0.04 2.70 2.77 3mhfB1 VAL 138 H 0.02 0.03 -0.23 -0.55 8.24 7.51 3mhfB1 VAL 138 HA 0.04 0.07 0.48 -0.75 4.13 3.97 3mhfB1 VAL 138 HB -0.00 0.11 0.11 -0.04 2.12 2.30 3mhfB1 VAL 138 HG13 0.04 0.02 -0.10 -0.04 0.97 0.89 3mhfB1 VAL 138 HG23 0.02 -0.03 0.05 -0.04 0.95 0.95 3mhfB1 ASN 139 H 0.02 0.47 -0.25 -0.55 8.53 8.22 3mhfB1 ASN 139 HA 0.15 0.05 0.43 -0.75 4.76 4.64 3mhfB1 ASN 139 HB2 0.02 0.09 0.06 -0.04 2.88 3.02 3mhfB1 ASN 139 HB3 0.18 0.00 -0.02 -0.04 2.79 2.92 3mhfB1 ASN 139 HD21 -0.42 0.21 -0.09 -0.04 7.03 6.69 3mhfB1 ASN 139 HD22 -0.11 0.06 -0.11 -0.04 7.74 7.54 3mhfB1 GLU 140 H 0.08 0.29 -0.32 -0.55 8.60 8.10 3mhfB1 GLU 140 HA 0.12 0.06 0.53 -0.75 4.29 4.25 3mhfB1 GLU 140 HB2 0.06 0.12 0.23 -0.04 2.09 2.46 3mhfB1 GLU 140 HB3 0.07 0.05 0.12 -0.04 1.99 2.19 3mhfB1 GLU 140 HG2 0.05 -0.02 0.02 -0.04 2.34 2.35 3mhfB1 GLU 140 HG3 0.07 -0.03 -0.01 -0.04 2.34 2.34 3mhfB1 GLN 141 H 0.09 0.52 -0.10 -0.55 8.47 8.44 3mhfB1 GLN 141 HA 0.12 0.01 0.47 -0.75 4.36 4.20 3mhfB1 GLN 141 HB2 0.07 -0.00 0.15 -0.04 2.15 2.33 3mhfB1 GLN 141 HB3 0.08 0.13 0.18 -0.04 2.02 2.37 3mhfB1 GLN 141 HG2 0.06 0.02 -0.09 -0.04 2.40 2.36 3mhfB1 GLN 141 HG3 0.09 -0.02 0.08 -0.04 2.39 2.49 3mhfB1 GLN 141 HE21 0.01 -0.04 0.00 -0.04 6.97 6.91 3mhfB1 GLN 141 HE22 0.00 0.04 0.00 -0.04 7.69 7.69 3mhfB1 LYS 142 H 0.18 0.44 -0.18 -0.55 8.42 8.30 3mhfB1 LYS 142 HA 0.20 0.02 0.49 -0.75 4.32 4.28 3mhfB1 LYS 142 HB2 0.41 0.05 0.15 -0.04 1.87 2.44 3mhfB1 LYS 142 HB3 0.36 -0.02 0.01 -0.04 1.79 2.11 3mhfB1 LYS 142 HG2 0.16 -0.04 0.09 -0.04 1.46 1.63 3mhfB1 LYS 142 HG3 0.15 0.16 0.08 -0.04 1.46 1.80 3mhfB1 LYS 142 HD2 0.16 -0.14 -0.04 -0.04 1.69 1.63 3mhfB1 LYS 142 HD3 0.36 0.07 0.06 -0.04 1.68 2.13 3mhfB1 LYS 142 HE2 0.14 0.04 -0.01 -0.04 2.99 3.12 3mhfB1 LYS 142 HE3 0.10 -0.14 -0.05 -0.04 2.99 2.87 3mhfB1 LYS 143 H 0.28 0.60 -0.13 -0.55 8.42 8.62 3mhfB1 LYS 143 HA 0.43 0.03 0.44 -0.75 4.32 4.47 3mhfB1 LYS 143 HB2 0.23 0.09 0.21 -0.04 1.87 2.36 3mhfB1 LYS 143 HB3 0.43 -0.03 -0.02 -0.04 1.79 2.13 3mhfB1 LYS 143 HG2 -0.24 -0.02 -0.01 -0.04 1.46 1.15 3mhfB1 LYS 143 HG3 0.18 0.06 0.05 -0.04 1.46 1.70 3mhfB1 LYS 143 HD2 0.22 -0.02 -0.02 -0.04 1.69 1.84 3mhfB1 LYS 143 HD3 -0.05 -0.01 -0.03 -0.04 1.68 1.55 3mhfB1 LYS 143 HE2 0.17 0.05 -0.21 -0.04 2.99 2.96 3mhfB1 LYS 143 HE3 0.13 -0.03 -0.05 -0.04 2.99 3.00 3mhfB1 ALA 144 H 0.20 0.61 -0.08 -0.55 8.40 8.59 3mhfB1 ALA 144 HA 0.13 0.03 0.49 -0.75 4.34 4.23 3mhfB1 ALA 144 HB3 0.11 0.02 0.11 -0.04 1.41 1.61 3mhfB1 TYR 145 H 0.28 0.51 -0.23 -0.55 8.29 8.30 3mhfB1 TYR 145 HA 0.01 -0.03 0.33 -0.75 4.56 4.12 3mhfB1 TYR 145 HB2 0.06 0.17 0.19 -0.04 3.06 3.44 3mhfB1 TYR 145 HB3 0.03 0.07 0.10 -0.04 2.98 3.13 3mhfB1 TYR 145 HD2 -0.12 0.02 -0.07 -0.04 7.15 6.94 3mhfB1 TYR 145 HE2 -0.08 -0.04 -0.07 -0.04 6.85 6.63 3mhfB1 ILE 146 H 0.26 0.51 -0.18 -0.55 8.25 8.29 3mhfB1 ILE 146 HA 0.03 -0.04 0.41 -0.75 4.18 3.82 3mhfB1 ILE 146 HB 0.41 0.10 0.12 -0.04 1.89 2.47 3mhfB1 ILE 146 HG12 0.14 0.26 0.08 -0.04 1.49 1.92 3mhfB1 ILE 146 HG13 -0.30 -0.02 -0.04 -0.04 1.21 0.81 3mhfB1 ILE 146 HG23 0.32 0.00 -0.06 -0.04 0.93 1.15 3mhfB1 ILE 146 HD13 0.03 -0.03 -0.09 -0.04 0.88 0.75 3mhfB1 GLU 147 H 0.29 0.56 -0.11 -0.55 8.60 8.79 3mhfB1 GLU 147 HA 0.13 0.15 0.57 -0.75 4.29 4.38 3mhfB1 GLU 147 HB2 0.06 0.14 0.22 -0.04 2.09 2.47 3mhfB1 GLU 147 HB3 -0.02 -0.06 0.04 -0.04 1.99 1.91 3mhfB1 GLU 147 HG2 -0.27 0.09 -0.04 -0.04 2.34 2.08 3mhfB1 GLU 147 HG3 0.19 0.18 0.05 -0.04 2.34 2.72 3mhfB1 ARG 148 H -0.04 0.50 -0.19 -0.55 8.46 8.17 3mhfB1 ARG 148 HA -0.07 0.01 0.39 -0.75 4.34 3.91 3mhfB1 ARG 148 HB2 -0.31 0.15 0.15 -0.04 1.90 1.85 3mhfB1 ARG 148 HB3 -0.17 -0.09 0.04 -0.04 1.80 1.54 3mhfB1 ARG 148 HG2 -0.06 -0.06 0.03 -0.04 1.67 1.54 3mhfB1 ARG 148 HG3 -0.06 0.36 0.09 -0.04 1.67 2.02 3mhfB1 ARG 148 HD2 -0.30 -0.00 0.03 -0.04 3.22 2.90 3mhfB1 ARG 148 HD3 -0.11 -0.05 0.01 -0.04 3.22 3.03 3mhfB1 ILE 149 H -0.22 0.44 -0.12 -0.55 8.25 7.81 3mhfB1 ILE 149 HA -0.20 -0.06 0.46 -0.75 4.18 3.62 3mhfB1 ILE 149 HB -0.40 0.15 0.12 -0.04 1.89 1.72 3mhfB1 ILE 149 HG12 -0.33 -0.10 -0.00 -0.04 1.49 1.01 3mhfB1 ILE 149 HG13 -0.52 0.16 0.08 -0.04 1.21 0.88 3mhfB1 ILE 149 HG23 -0.60 -0.02 -0.15 -0.04 0.93 0.12 3mhfB1 ILE 149 HD13 -0.95 -0.03 -0.10 -0.04 0.88 -0.24 3mhfB1 GLY 150 H -0.10 0.73 -0.06 -0.55 8.43 8.45 3mhfB1 GLY 150 HA2 -0.11 -0.00 0.41 -0.51 4.01 3.80 3mhfB1 GLY 150 HA3 0.13 0.32 0.19 -0.51 4.01 4.14 3mhfB1 SER 151 H -0.05 0.60 -0.24 -0.55 8.46 8.21 3mhfB1 SER 151 HA -0.02 0.03 0.51 -0.75 4.49 4.26 3mhfB1 SER 151 HB2 -0.05 0.10 0.20 -0.04 3.95 4.16 3mhfB1 SER 151 HB3 -0.04 -0.10 0.02 -0.04 3.93 3.77 3mhfB1 GLU 152 H -0.10 0.59 -0.03 -0.55 8.60 8.51 3mhfB1 GLU 152 HA -0.05 -0.03 0.39 -0.75 4.29 3.85 3mhfB1 GLU 152 HB2 -0.12 0.23 0.24 -0.04 2.09 2.41 3mhfB1 GLU 152 HB3 -0.07 -0.20 0.02 -0.04 1.99 1.70 3mhfB1 GLU 152 HG2 -0.04 -0.04 0.09 -0.04 2.34 2.32 3mhfB1 GLU 152 HG3 -0.07 0.26 0.09 -0.04 2.34 2.58 3mhfB1 CYS 153 H -0.14 0.61 -0.23 -0.55 8.50 8.18 3mhfB1 CYS 153 HA -0.06 -0.07 0.33 -0.75 4.58 4.03 3mhfB1 CYS 153 HB2 -0.07 0.15 0.12 -0.04 2.97 3.13 3mhfB1 CYS 153 HB3 0.02 0.34 0.03 -0.04 2.97 3.32 3mhfB1 ARG 154 H -0.02 0.51 -0.14 -0.55 8.46 8.25 3mhfB1 ARG 154 HA 0.01 0.00 0.56 -0.75 4.34 4.16 3mhfB1 ARG 154 HB2 0.01 0.07 0.15 -0.04 1.90 2.09 3mhfB1 ARG 154 HB3 -0.01 0.14 0.21 -0.04 1.80 2.10 3mhfB1 ARG 154 HG2 -0.00 -0.02 -0.20 -0.04 1.67 1.40 3mhfB1 ARG 154 HG3 0.01 -0.05 0.04 -0.04 1.67 1.62 3mhfB1 ARG 154 HD2 0.01 0.02 0.00 -0.04 3.22 3.21 3mhfB1 ARG 154 HD3 -0.00 0.01 0.01 -0.04 3.22 3.20 3mhfB1 ALA 155 H -0.02 0.53 -0.15 -0.55 8.40 8.21 3mhfB1 ALA 155 HA -0.01 0.02 0.37 -0.75 4.34 3.96 3mhfB1 ALA 155 HB3 -0.02 -0.00 0.10 -0.04 1.41 1.45 3mhfB1 GLU 156 H -0.02 0.51 -0.10 -0.55 8.60 8.44 3mhfB1 GLU 156 HA -0.01 0.07 0.52 -0.75 4.29 4.11 3mhfB1 GLU 156 HB2 -0.03 0.03 -0.08 -0.04 2.09 1.97 3mhfB1 GLU 156 HB3 -0.02 -0.00 -0.00 -0.04 1.99 1.93 3mhfB1 GLU 156 HG2 -0.04 0.19 -0.01 -0.04 2.34 2.45 3mhfB1 GLU 156 HG3 -0.04 -0.22 -0.31 -0.04 2.34 1.72 3mhfB1 ASP 157 H -0.00 0.22 -0.75 -0.55 8.40 7.31 3mhfB1 ASP 157 HA 0.01 0.03 0.30 -0.75 4.63 4.22 3mhfB1 ASP 157 HB2 0.00 0.06 -0.26 -0.04 2.71 2.47 3mhfB1 ASP 157 HB3 0.01 0.06 0.13 -0.04 2.70 2.85 3mhfB1 ILE 158 H 0.01 0.59 -0.01 -0.55 8.25 8.30 3mhfB1 ILE 158 HA 0.02 0.21 0.78 -0.75 4.18 4.44 3mhfB1 ILE 158 HB -0.00 0.13 -0.29 -0.04 1.89 1.68 3mhfB1 ILE 158 HG12 0.03 -0.01 -0.35 -0.04 1.49 1.11 3mhfB1 ILE 158 HG13 0.01 0.13 -0.27 -0.04 1.21 1.04 3mhfB1 ILE 158 HG23 -0.02 -0.04 -0.13 -0.04 0.93 0.70 3mhfB1 ILE 158 HD13 -0.02 -0.04 -0.35 -0.04 0.88 0.43 3mhfB1 PRO 159 HA 0.09 0.01 0.38 -0.51 4.44 4.41 3mhfB1 PRO 159 HB2 0.23 -0.03 0.02 -0.04 2.28 2.46 3mhfB1 PRO 159 HB3 0.11 0.01 0.00 -0.04 2.02 2.10 3mhfB1 PRO 159 HG2 0.05 0.12 0.07 -0.04 2.03 2.24 3mhfB1 PRO 159 HG3 0.02 0.03 0.14 -0.04 2.03 2.18 3mhfB1 PRO 159 HD2 0.04 0.30 0.16 -0.04 3.68 4.13 3mhfB1 PRO 159 HD3 0.03 0.13 0.19 -0.04 3.65 3.95 3mhfB1 PHE 160 H 0.20 0.16 0.21 -0.55 8.34 8.36 3mhfB1 PHE 160 HA 0.12 0.18 0.90 -0.75 4.62 5.06 3mhfB1 PHE 160 HB2 0.04 0.07 0.06 -0.04 3.15 3.28 3mhfB1 PHE 160 HB3 0.03 0.07 0.30 -0.04 3.06 3.42 3mhfB1 PHE 160 HD2 0.09 0.19 -0.16 -0.04 7.28 7.35 3mhfB1 PHE 160 HE2 0.12 0.06 -0.11 -0.04 7.38 7.41 3mhfB1 PHE 160 HZ -0.02 -0.06 -0.08 -0.04 7.32 7.11 3mhfB1 TYR 161 H 0.49 0.80 0.27 -0.55 8.29 9.30 3mhfB1 TYR 161 HA -0.14 0.29 0.97 -0.75 4.56 4.92 3mhfB1 TYR 161 HB2 0.05 -0.01 0.05 -0.04 3.06 3.11 3mhfB1 TYR 161 HB3 -0.01 -0.07 -0.11 -0.04 2.98 2.74 3mhfB1 TYR 161 HD2 -0.00 -0.06 -0.38 -0.04 7.15 6.66 3mhfB1 TYR 161 HE2 -0.06 0.02 -0.23 -0.04 6.85 6.54 3mhfB1 LEU 162 H -0.38 0.52 0.24 -0.55 8.37 8.21 3mhfB1 LEU 162 HA -0.10 0.14 0.96 -0.75 4.35 4.60 3mhfB1 LEU 162 HB2 -0.85 0.01 0.01 -0.04 1.64 0.78 3mhfB1 LEU 162 HB3 -0.37 0.03 0.14 -0.04 1.64 1.39 3mhfB1 LEU 162 HG -0.25 -0.03 -0.42 -0.04 1.64 0.90 3mhfB1 LEU 162 HD13 -0.01 0.04 -0.02 -0.04 0.93 0.90 3mhfB1 LEU 162 HD23 -0.53 0.00 -0.08 -0.04 0.89 0.24 3mhfB1 GLU 163 H 0.01 0.63 0.31 -0.55 8.60 9.00 3mhfB1 GLU 163 HA -0.03 0.33 1.02 -0.75 4.29 4.86 3mhfB1 GLU 163 HB2 0.01 -0.03 -0.05 -0.04 2.09 1.98 3mhfB1 GLU 163 HB3 -0.05 -0.11 0.04 -0.04 1.99 1.83 3mhfB1 GLU 163 HG2 -0.09 -0.06 -0.40 -0.04 2.34 1.74 3mhfB1 GLU 163 HG3 -0.01 0.16 -0.11 -0.04 2.34 2.33 3mhfB1 ILE 164 H -0.05 0.60 0.28 -0.55 8.25 8.53 3mhfB1 ILE 164 HA -0.11 0.35 1.09 -0.75 4.18 4.75 3mhfB1 ILE 164 HB -0.03 -0.03 0.11 -0.04 1.89 1.89 3mhfB1 ILE 164 HG12 -0.34 0.02 -0.15 -0.04 1.49 0.98 3mhfB1 ILE 164 HG13 -0.18 -0.03 -0.38 -0.04 1.21 0.58 3mhfB1 ILE 164 HG23 0.03 -0.02 -0.20 -0.04 0.93 0.70 3mhfB1 ILE 164 HD13 -0.08 0.00 -0.18 -0.04 0.88 0.58 3mhfB1 LEU 165 H -0.15 0.55 0.20 -0.55 8.37 8.42 3mhfB1 LEU 165 HA 0.02 0.09 0.87 -0.75 4.35 4.58 3mhfB1 LEU 165 HB2 -0.46 -0.01 0.05 -0.04 1.64 1.17 3mhfB1 LEU 165 HB3 0.05 0.04 -0.03 -0.04 1.64 1.67 3mhfB1 LEU 165 HG -0.19 -0.01 -0.24 -0.04 1.64 1.16 3mhfB1 LEU 165 HD13 -0.12 -0.02 -0.09 -0.04 0.93 0.66 3mhfB1 LEU 165 HD23 -0.00 0.03 -0.04 -0.04 0.89 0.84 3mhfB1 THR 166 H 0.14 0.10 0.07 -0.55 8.28 8.04 3mhfB1 THR 166 HA 0.27 0.32 0.74 -0.75 4.39 4.96 3mhfB1 THR 166 HB 0.23 -0.00 0.10 -0.04 4.32 4.61 3mhfB1 THR 166 HG23 0.12 0.01 -0.22 -0.04 1.22 1.09 3mhfB1 TYR 167 H 0.20 0.40 0.21 -0.55 8.29 8.55 3mhfB1 TYR 167 HA 0.02 0.09 0.34 -0.75 4.56 4.26 3mhfB1 TYR 167 HB2 -0.09 0.01 0.05 -0.04 3.06 2.99 3mhfB1 TYR 167 HB3 -0.05 0.11 -0.22 -0.04 2.98 2.78 3mhfB1 TYR 167 HD2 -0.00 0.06 -0.36 -0.04 7.15 6.81 3mhfB1 TYR 167 HE2 -0.04 0.11 -0.35 -0.04 6.85 6.53 3mhfB1 ASP 168 H 0.23 0.37 0.07 -0.55 8.40 8.51 3mhfB1 ASP 168 HA -0.14 0.12 0.77 -0.75 4.63 4.62 3mhfB1 ASP 168 HB2 0.21 0.09 -0.10 -0.04 2.71 2.87 3mhfB1 ASP 168 HB3 0.22 -0.00 0.07 -0.04 2.70 2.95 3mhfB1 GLU 169 H -0.19 0.16 0.05 -0.55 8.60 8.07 3mhfB1 GLU 169 HA 0.11 0.15 0.35 -0.75 4.29 4.14 3mhfB1 GLU 169 HB2 -0.04 -0.02 0.06 -0.04 2.09 2.05 3mhfB1 GLU 169 HB3 0.01 0.03 0.03 -0.04 1.99 2.01 3mhfB1 GLU 169 HG2 0.03 0.25 0.07 -0.04 2.34 2.65 3mhfB1 GLU 169 HG3 -0.20 -0.05 0.08 -0.04 2.34 2.13 3mhfB1 LYS 170 H 0.01 -0.03 -0.46 -0.55 8.42 7.39 3mhfB1 LYS 170 HA 0.03 0.25 0.70 -0.75 4.32 4.55 3mhfB1 LYS 170 HB2 0.01 -0.02 -0.04 -0.04 1.87 1.78 3mhfB1 LYS 170 HB3 0.02 0.03 0.09 -0.04 1.79 1.88 3mhfB1 LYS 170 HG2 0.01 0.07 -0.10 -0.04 1.46 1.40 3mhfB1 LYS 170 HG3 0.00 -0.12 -0.20 -0.04 1.46 1.10 3mhfB1 LYS 170 HD2 -0.01 0.00 -0.04 -0.04 1.69 1.60 3mhfB1 LYS 170 HD3 0.00 0.02 -0.02 -0.04 1.68 1.64 3mhfB1 LYS 170 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.92 3mhfB1 LYS 170 HE3 -0.01 -0.03 -0.05 -0.04 2.99 2.86 3mhfB1 ILE 171 H 0.09 0.44 -0.32 -0.55 8.25 7.91 3mhfB1 ILE 171 HA 0.07 0.16 0.96 -0.75 4.18 4.61 3mhfB1 ILE 171 HB 0.24 -0.01 0.02 -0.04 1.89 2.11 3mhfB1 ILE 171 HG12 0.07 0.10 -0.23 -0.04 1.49 1.40 3mhfB1 ILE 171 HG13 0.09 -0.14 -0.29 -0.04 1.21 0.84 3mhfB1 ILE 171 HG23 0.15 -0.02 -0.16 -0.04 0.93 0.86 3mhfB1 ILE 171 HD13 0.13 -0.01 -0.21 -0.04 0.88 0.75 3mhfB1 ALA 172 H 0.05 0.16 0.03 -0.55 8.40 8.09 3mhfB1 ALA 172 HA 0.04 0.15 0.32 -0.75 4.34 4.10 3mhfB1 ALA 172 HB3 0.03 0.00 0.08 -0.04 1.41 1.47 3mhfB1 ASP 173 H 0.04 0.06 -0.06 -0.55 8.40 7.88 3mhfB1 ASP 173 HA -0.00 0.17 0.58 -0.75 4.63 4.62 3mhfB1 ASP 173 HB2 0.03 0.09 0.04 -0.04 2.71 2.83 3mhfB1 ASP 173 HB3 0.05 -0.05 0.14 -0.04 2.70 2.80 3mhfB1 ASN 174 H -0.08 0.27 0.20 -0.55 8.53 8.37 3mhfB1 ASN 174 HA -0.59 0.10 0.39 -0.75 4.76 3.91 3mhfB1 ASN 174 HB2 -0.17 0.07 0.14 -0.04 2.88 2.88 3mhfB1 ASN 174 HB3 -0.12 -0.03 -0.00 -0.04 2.79 2.60 3mhfB1 ASN 174 HD21 -0.09 0.04 -0.02 -0.04 7.03 6.93 3mhfB1 ASN 174 HD22 -0.07 -0.05 -0.03 -0.04 7.74 7.55 3mhfB1 ALA 175 H 0.00 0.01 -0.36 -0.55 8.40 7.50 3mhfB1 ALA 175 HA 0.12 0.21 0.59 -0.75 4.34 4.50 3mhfB1 ALA 175 HB3 0.04 0.00 0.03 -0.04 1.41 1.44 3mhfB1 SER 176 H 0.11 0.30 -0.42 -0.55 8.46 7.90 3mhfB1 SER 176 HA 0.15 0.17 0.41 -0.75 4.49 4.47 3mhfB1 SER 176 HB2 0.07 0.02 0.13 -0.04 3.95 4.14 3mhfB1 SER 176 HB3 0.08 -0.01 0.12 -0.04 3.93 4.08 3mhfB1 PRO 177 HA -0.63 0.11 0.49 -0.51 4.44 3.89 3mhfB1 PRO 177 HB2 -0.16 0.03 -0.00 -0.04 2.28 2.11 3mhfB1 PRO 177 HB3 -0.45 0.08 0.06 -0.04 2.02 1.66 3mhfB1 PRO 177 HG2 -0.03 0.07 0.08 -0.04 2.03 2.11 3mhfB1 PRO 177 HG3 -0.07 0.09 0.08 -0.04 2.03 2.09 3mhfB1 PRO 177 HD2 0.04 0.06 0.23 -0.04 3.68 3.96 3mhfB1 PRO 177 HD3 0.18 0.20 0.21 -0.04 3.65 4.20 3mhfB1 GLU 178 H -0.00 0.09 -0.21 -0.55 8.60 7.94 3mhfB1 GLU 178 HA -0.03 0.13 0.33 -0.75 4.29 3.96 3mhfB1 GLU 178 HB2 0.01 0.03 0.07 -0.04 2.09 2.16 3mhfB1 GLU 178 HB3 0.06 -0.07 0.03 -0.04 1.99 1.98 3mhfB1 GLU 178 HG2 0.02 0.01 -0.22 -0.04 2.34 2.10 3mhfB1 GLU 178 HG3 -0.01 0.04 -0.01 -0.04 2.34 2.33 3mhfB1 PHE 179 H 0.20 0.08 -0.28 -0.55 8.34 7.79 3mhfB1 PHE 179 HA 0.02 0.04 0.35 -0.75 4.62 4.28 3mhfB1 PHE 179 HB2 0.04 -0.01 0.00 -0.04 3.15 3.15 3mhfB1 PHE 179 HB3 0.06 0.19 -0.03 -0.04 3.06 3.24 3mhfB1 PHE 179 HD2 0.05 0.02 -0.20 -0.04 7.28 7.11 3mhfB1 PHE 179 HE2 0.04 -0.06 -0.30 -0.04 7.38 7.02 3mhfB1 PHE 179 HZ 0.06 -0.00 -0.32 -0.04 7.32 7.02 3mhfB1 ALA 180 H 0.16 0.47 -0.29 -0.55 8.40 8.20 3mhfB1 ALA 180 HA 0.20 -0.05 0.30 -0.75 4.34 4.04 3mhfB1 ALA 180 HB3 0.17 0.04 0.07 -0.04 1.41 1.65 3mhfB1 LYS 181 H 0.00 0.41 -0.51 -0.55 8.42 7.76 3mhfB1 LYS 181 HA 0.25 0.05 0.40 -0.75 4.32 4.27 3mhfB1 LYS 181 HB2 -0.03 0.13 0.08 -0.04 1.87 2.01 3mhfB1 LYS 181 HB3 0.01 -0.03 0.09 -0.04 1.79 1.81 3mhfB1 LYS 181 HG2 -0.06 -0.03 0.00 -0.04 1.46 1.32 3mhfB1 LYS 181 HG3 -0.09 0.25 0.05 -0.04 1.46 1.63 3mhfB1 LYS 181 HD2 -0.06 -0.02 -0.01 -0.04 1.69 1.56 3mhfB1 LYS 181 HD3 -0.06 -0.01 0.01 -0.04 1.68 1.58 3mhfB1 LYS 181 HE2 -0.18 0.01 -0.02 -0.04 2.99 2.76 3mhfB1 LYS 181 HE3 -0.17 -0.04 -0.12 -0.04 2.99 2.62 3mhfB1 VAL 182 H -0.19 0.50 -0.23 -0.55 8.24 7.77 3mhfB1 VAL 182 HA -0.09 0.22 1.00 -0.75 4.13 4.50 3mhfB1 VAL 182 HB -0.12 -0.09 0.11 -0.04 2.12 1.98 3mhfB1 VAL 182 HG13 -0.11 0.01 -0.11 -0.04 0.97 0.73 3mhfB1 VAL 182 HG23 -0.43 0.02 -0.05 -0.04 0.95 0.44 3mhfB1 LYS 183 H -0.22 0.36 -0.13 -0.55 8.42 7.87 3mhfB1 LYS 183 HA -0.35 -0.02 0.21 -0.75 4.32 3.42 3mhfB1 LYS 183 HB2 0.00 0.04 -0.03 -0.04 1.87 1.84 3mhfB1 LYS 183 HB3 -0.06 0.04 -0.03 -0.04 1.79 1.71 3mhfB1 LYS 183 HG2 0.04 0.00 -0.30 -0.04 1.46 1.16 3mhfB1 LYS 183 HG3 0.34 -0.03 -0.09 -0.04 1.46 1.64 3mhfB1 LYS 183 HD2 0.20 -0.04 -0.21 -0.04 1.69 1.61 3mhfB1 LYS 183 HD3 0.02 -0.11 -0.47 -0.04 1.68 1.08 3mhfB1 LYS 183 HE2 0.06 0.09 -0.10 -0.04 2.99 3.00 3mhfB1 LYS 183 HE3 0.16 -0.07 -0.09 -0.04 2.99 2.95 3mhfB1 ALA 184 H -0.13 0.18 -0.19 -0.55 8.40 7.72 3mhfB1 ALA 184 HA -0.11 0.08 0.41 -0.75 4.34 3.97 3mhfB1 ALA 184 HB3 -0.12 0.05 0.11 -0.04 1.41 1.40 3mhfB1 HIS 185 H 0.02 0.14 -0.30 -0.55 8.41 7.72 3mhfB1 HIS 185 HA -0.06 0.07 0.46 -0.75 4.63 4.34 3mhfB1 HIS 185 HB2 -0.07 0.00 0.10 -0.04 3.26 3.26 3mhfB1 HIS 185 HB3 -0.10 0.18 0.18 -0.04 3.20 3.41 3mhfB1 HIS 185 HD2 -0.08 -0.05 -0.09 -0.04 6.97 6.70 3mhfB1 HIS 185 HE1 -0.03 0.03 -0.03 -0.04 7.75 7.68 3mhfB1 LYS 186 H -0.06 0.51 -0.07 -0.55 8.42 8.25 3mhfB1 LYS 186 HA -0.16 -0.07 0.38 -0.75 4.32 3.72 3mhfB1 LYS 186 HB2 -0.00 0.10 0.10 -0.04 1.87 2.02 3mhfB1 LYS 186 HB3 0.04 -0.06 0.08 -0.04 1.79 1.82 3mhfB1 LYS 186 HG2 -0.15 0.29 -0.03 -0.04 1.46 1.53 3mhfB1 LYS 186 HG3 -0.24 -0.05 -0.13 -0.04 1.46 1.01 3mhfB1 LYS 186 HD2 -0.03 -0.10 0.10 -0.04 1.69 1.62 3mhfB1 LYS 186 HD3 0.03 -0.00 -0.03 -0.04 1.68 1.64 3mhfB1 LYS 186 HE2 -0.11 0.03 -0.06 -0.04 2.99 2.80 3mhfB1 LYS 186 HE3 -0.03 0.05 -0.10 -0.04 2.99 2.87 3mhfB1 VAL 187 H -0.04 0.66 -0.10 -0.55 8.24 8.21 3mhfB1 VAL 187 HA 0.02 -0.01 0.35 -0.75 4.13 3.74 3mhfB1 VAL 187 HB -0.05 0.06 0.12 -0.04 2.12 2.20 3mhfB1 VAL 187 HG13 -0.03 0.02 -0.21 -0.04 0.97 0.71 3mhfB1 VAL 187 HG23 0.04 0.01 -0.07 -0.04 0.95 0.88 3mhfB1 ASN 188 H -0.07 0.57 0.04 -0.55 8.53 8.52 3mhfB1 ASN 188 HA -0.08 0.07 0.38 -0.75 4.76 4.38 3mhfB1 ASN 188 HB2 -0.06 0.06 0.11 -0.04 2.88 2.94 3mhfB1 ASN 188 HB3 -0.06 0.06 -0.04 -0.04 2.79 2.71 3mhfB1 ASN 188 HD21 -0.09 0.10 0.05 -0.04 7.03 7.05 3mhfB1 ASN 188 HD22 -0.05 -0.05 -0.07 -0.04 7.74 7.53 3mhfB1 GLU 189 H -0.14 0.50 -0.16 -0.55 8.60 8.25 3mhfB1 GLU 189 HA -0.08 0.09 0.52 -0.75 4.29 4.06 3mhfB1 GLU 189 HB2 -0.30 0.10 0.11 -0.04 2.09 1.95 3mhfB1 GLU 189 HB3 -0.14 -0.06 0.05 -0.04 1.99 1.80 3mhfB1 GLU 189 HG2 -0.22 0.06 0.11 -0.04 2.34 2.25 3mhfB1 GLU 189 HG3 -0.37 -0.08 0.02 -0.04 2.34 1.87 3mhfB1 ALA 190 H -0.04 0.39 -0.29 -0.55 8.40 7.92 3mhfB1 ALA 190 HA -0.00 -0.01 0.54 -0.75 4.34 4.12 3mhfB1 ALA 190 HB3 0.12 0.01 0.10 -0.04 1.41 1.60 3mhfB1 MET 191 H -0.04 0.47 -0.13 -0.55 8.47 8.22 3mhfB1 MET 191 HA -0.02 -0.02 0.39 -0.75 4.52 4.12 3mhfB1 MET 191 HB2 -0.09 0.12 0.10 -0.04 2.15 2.25 3mhfB1 MET 191 HB3 -0.10 0.04 -0.11 -0.04 2.03 1.82 3mhfB1 MET 191 HG2 -0.07 -0.07 -0.06 -0.04 2.63 2.38 3mhfB1 MET 191 HG3 -0.05 0.16 0.02 -0.04 2.56 2.64 3mhfB1 MET 191 HE3 -0.46 0.02 -0.14 -0.04 2.10 1.48 3mhfB1 LYS 192 H -0.06 0.36 -0.20 -0.55 8.42 7.96 3mhfB1 LYS 192 HA -0.04 0.28 0.56 -0.75 4.32 4.37 3mhfB1 LYS 192 HB2 -0.06 0.02 0.21 -0.04 1.87 2.00 3mhfB1 LYS 192 HB3 -0.04 -0.09 0.00 -0.04 1.79 1.62 3mhfB1 LYS 192 HG2 -0.03 0.14 0.15 -0.04 1.46 1.67 3mhfB1 LYS 192 HG3 -0.05 0.13 0.13 -0.04 1.46 1.63 3mhfB1 LYS 192 HD2 -0.03 -0.09 0.02 -0.04 1.69 1.55 3mhfB1 LYS 192 HD3 -0.02 -0.05 0.02 -0.04 1.68 1.59 3mhfB1 LYS 192 HE2 -0.01 -0.09 -0.01 -0.04 2.99 2.84 3mhfB1 LYS 192 HE3 -0.02 0.13 0.02 -0.04 2.99 3.08 3mhfB1 VAL 193 H -0.14 0.42 -0.18 -0.55 8.24 7.79 3mhfB1 VAL 193 HA -0.17 -0.01 0.46 -0.75 4.13 3.66 3mhfB1 VAL 193 HB -0.59 0.12 0.20 -0.04 2.12 1.81 3mhfB1 VAL 193 HG13 -1.13 -0.03 -0.13 -0.04 0.97 -0.37 3mhfB1 VAL 193 HG23 -0.13 0.05 0.09 -0.04 0.95 0.91 3mhfB1 PHE 194 H -0.16 0.58 -0.11 -0.55 8.34 8.10 3mhfB1 PHE 194 HA -0.52 0.05 0.33 -0.75 4.62 3.72 3mhfB1 PHE 194 HB2 -0.27 0.08 0.04 -0.04 3.15 2.96 3mhfB1 PHE 194 HB3 -0.30 -0.04 0.09 -0.04 3.06 2.78 3mhfB1 PHE 194 HD2 -0.77 0.13 -0.01 -0.04 7.28 6.59 3mhfB1 PHE 194 HE2 -1.19 -0.05 -0.07 -0.04 7.38 6.04 3mhfB1 PHE 194 HZ -0.56 -0.05 -0.14 -0.04 7.32 6.52 3mhfB1 SER 195 H -0.01 0.30 -0.69 -0.55 8.46 7.51 3mhfB1 SER 195 HA 0.04 0.07 0.69 -0.75 4.49 4.55 3mhfB1 SER 195 HB2 -0.00 0.19 0.17 -0.04 3.95 4.26 3mhfB1 SER 195 HB3 0.01 -0.19 0.14 -0.04 3.93 3.85 3mhfB1 LYS 196 H 0.13 0.39 -0.14 -0.55 8.42 8.26 3mhfB1 LYS 196 HA 0.05 0.04 0.54 -0.75 4.32 4.19 3mhfB1 LYS 196 HB2 0.29 0.10 0.15 -0.04 1.87 2.36 3mhfB1 LYS 196 HB3 0.01 -0.19 0.08 -0.04 1.79 1.65 3mhfB1 LYS 196 HG2 0.02 -0.06 0.09 -0.04 1.46 1.47 3mhfB1 LYS 196 HG3 0.05 0.24 0.16 -0.04 1.46 1.86 3mhfB1 LYS 196 HD2 0.03 0.01 0.08 -0.04 1.69 1.77 3mhfB1 LYS 196 HD3 0.17 -0.01 0.09 -0.04 1.68 1.89 3mhfB1 LYS 196 HE2 0.00 0.01 0.03 -0.04 2.99 2.99 3mhfB1 LYS 196 HE3 0.01 -0.04 0.02 -0.04 2.99 2.95 3mhfB1 GLU 197 H 0.01 0.13 0.19 -0.55 8.60 8.38 3mhfB1 GLU 197 HA 0.03 0.17 0.28 -0.75 4.29 4.02 3mhfB1 GLU 197 HB2 0.00 0.06 0.15 -0.04 2.09 2.27 3mhfB1 GLU 197 HB3 -0.02 -0.06 0.12 -0.04 1.99 1.98 3mhfB1 GLU 197 HG2 -0.01 -0.02 -0.15 -0.04 2.34 2.12 3mhfB1 GLU 197 HG3 0.01 0.06 0.06 -0.04 2.34 2.44 3mhfB1 ARG 198 H -0.14 0.04 -0.32 -0.55 8.46 7.50 3mhfB1 ARG 198 HA -0.13 0.08 0.26 -0.75 4.34 3.80 3mhfB1 ARG 198 HB2 -0.31 0.00 0.08 -0.04 1.90 1.64 3mhfB1 ARG 198 HB3 -0.21 -0.04 0.06 -0.04 1.80 1.57 3mhfB1 ARG 198 HG2 -0.55 -0.04 -0.08 -0.04 1.67 0.95 3mhfB1 ARG 198 HG3 -1.53 0.07 -0.25 -0.04 1.67 -0.09 3mhfB1 ARG 198 HD2 -0.23 -0.02 -0.01 -0.04 3.22 2.91 3mhfB1 ARG 198 HD3 -0.41 0.02 -0.04 -0.04 3.22 2.75 3mhfB1 PHE 199 H 0.03 0.45 -0.48 -0.55 8.34 7.79 3mhfB1 PHE 199 HA 0.12 0.11 0.66 -0.75 4.62 4.75 3mhfB1 PHE 199 HB2 0.13 0.24 -0.01 -0.04 3.15 3.47 3mhfB1 PHE 199 HB3 0.25 -0.07 0.02 -0.04 3.06 3.22 3mhfB1 PHE 199 HD2 0.09 0.06 -0.07 -0.04 7.28 7.33 3mhfB1 PHE 199 HE2 -0.05 0.05 0.02 -0.04 7.38 7.36 3mhfB1 PHE 199 HZ -0.16 -0.06 -0.05 -0.04 7.32 7.01 3mhfB1 GLY 200 H 0.13 0.37 -0.13 -0.55 8.43 8.25 3mhfB1 GLY 200 HA2 0.10 0.07 0.26 -0.51 4.01 3.94 3mhfB1 GLY 200 HA3 0.16 -0.01 0.15 -0.51 4.01 3.80 3mhfB1 VAL 201 H 0.16 0.08 -0.38 -0.55 8.24 7.55 3mhfB1 VAL 201 HA -0.13 0.01 0.48 -0.75 4.13 3.73 3mhfB1 VAL 201 HB -0.04 0.10 0.00 -0.04 2.12 2.15 3mhfB1 VAL 201 HG13 -0.31 -0.04 -0.20 -0.04 0.97 0.38 3mhfB1 VAL 201 HG23 -0.17 -0.02 -0.07 -0.04 0.95 0.64 3mhfB1 ASP 202 H -0.14 0.47 0.41 -0.55 8.40 8.59 3mhfB1 ASP 202 HA -0.09 0.21 0.92 -0.75 4.63 4.91 3mhfB1 ASP 202 HB2 -0.09 -0.07 0.14 -0.04 2.71 2.64 3mhfB1 ASP 202 HB3 -0.16 0.01 0.02 -0.04 2.70 2.52 3mhfB1 VAL 203 H -0.38 0.34 0.30 -0.55 8.24 7.95 3mhfB1 VAL 203 HA -0.29 0.39 0.73 -0.75 4.13 4.21 3mhfB1 VAL 203 HB -1.60 -0.13 -0.07 -0.04 2.12 0.27 3mhfB1 VAL 203 HG13 -0.32 -0.01 -0.41 -0.04 0.97 0.19 3mhfB1 VAL 203 HG23 -0.69 0.00 -0.28 -0.04 0.95 -0.05 3mhfB1 LEU 204 H -0.10 0.66 0.21 -0.55 8.37 8.59 3mhfB1 LEU 204 HA -0.14 0.23 0.94 -0.75 4.35 4.63 3mhfB1 LEU 204 HB2 0.01 0.06 0.12 -0.04 1.64 1.79 3mhfB1 LEU 204 HB3 -0.03 -0.05 -0.08 -0.04 1.64 1.43 3mhfB1 LEU 204 HG -0.09 -0.01 -0.19 -0.04 1.64 1.31 3mhfB1 LEU 204 HD13 -0.04 0.02 -0.12 -0.04 0.93 0.74 3mhfB1 LEU 204 HD23 -0.10 0.01 -0.09 -0.04 0.89 0.67 3mhfB1 LYS 205 H -0.04 0.74 0.22 -0.55 8.42 8.79 3mhfB1 LYS 205 HA 0.08 0.26 0.90 -0.75 4.32 4.81 3mhfB1 LYS 205 HB2 0.11 0.01 -0.16 -0.04 1.87 1.78 3mhfB1 LYS 205 HB3 0.04 -0.09 0.04 -0.04 1.79 1.74 3mhfB1 LYS 205 HG2 0.07 -0.02 -0.30 -0.04 1.46 1.17 3mhfB1 LYS 205 HG3 0.11 0.03 -0.22 -0.04 1.46 1.34 3mhfB1 LYS 205 HD2 0.10 0.01 -0.15 -0.04 1.69 1.61 3mhfB1 LYS 205 HD3 0.05 -0.07 -0.13 -0.04 1.68 1.49 3mhfB1 LYS 205 HE2 0.04 -0.06 -0.10 -0.04 2.99 2.82 3mhfB1 LYS 205 HE3 0.07 0.14 -0.00 -0.04 2.99 3.15 3mhfB1 VAL 206 H 0.14 0.67 0.26 -0.55 8.24 8.76 3mhfB1 VAL 206 HA 0.06 0.21 1.06 -0.75 4.13 4.70 3mhfB1 VAL 206 HB 0.06 -0.01 0.06 -0.04 2.12 2.19 3mhfB1 VAL 206 HG13 -0.01 -0.01 -0.32 -0.04 0.97 0.60 3mhfB1 VAL 206 HG23 0.16 0.04 -0.21 -0.04 0.95 0.90 3mhfB1 GLU 207 H 0.08 0.16 0.18 -0.55 8.60 8.48 3mhfB1 GLU 207 HA 0.12 0.04 0.72 -0.75 4.29 4.41 3mhfB1 GLU 207 HB2 0.06 -0.01 0.04 -0.04 2.09 2.14 3mhfB1 GLU 207 HB3 0.05 0.08 0.09 -0.04 1.99 2.17 3mhfB1 GLU 207 HG2 0.06 -0.04 0.03 -0.04 2.34 2.34 3mhfB1 GLU 207 HG3 0.06 0.08 0.11 -0.04 2.34 2.55 3mhfB1 VAL 208 H -0.01 0.08 0.20 -0.55 8.24 7.97 3mhfB1 VAL 208 HA -0.24 0.19 0.60 -0.75 4.13 3.92 3mhfB1 VAL 208 HB -0.26 0.03 0.06 -0.04 2.12 1.90 3mhfB1 VAL 208 HG13 -0.62 0.02 0.05 -0.04 0.97 0.38 3mhfB1 VAL 208 HG23 -0.06 -0.01 0.13 -0.04 0.95 0.97 3mhfB1 PRO 209 HA -0.14 0.08 0.13 -0.51 4.44 4.01 3mhfB1 PRO 209 HB2 -0.23 -0.04 0.11 -0.04 2.28 2.07 3mhfB1 PRO 209 HB3 -0.18 0.07 0.05 -0.04 2.02 1.92 3mhfB1 PRO 209 HG2 -0.81 -0.04 -0.32 -0.04 2.03 0.81 3mhfB1 PRO 209 HG3 -0.41 0.15 -0.11 -0.04 2.03 1.62 3mhfB1 PRO 209 HD2 -1.46 0.05 0.06 -0.04 3.68 2.29 3mhfB1 PRO 209 HD3 -0.33 0.21 0.17 -0.04 3.65 3.66 3mhfB1 VAL 210 H -0.23 0.31 -0.72 -0.55 8.24 7.05 3mhfB1 VAL 210 HA -0.19 0.10 0.56 -0.75 4.13 3.84 3mhfB1 VAL 210 HB -0.29 0.14 -0.19 -0.04 2.12 1.74 3mhfB1 VAL 210 HG13 -0.17 -0.02 -0.22 -0.04 0.97 0.51 3mhfB1 VAL 210 HG23 -0.24 -0.03 -0.28 -0.04 0.95 0.36 3mhfB1 ASN 211 H 0.05 0.21 0.04 -0.55 8.53 8.29 3mhfB1 ASN 211 HA 0.06 0.19 0.87 -0.75 4.76 5.13 3mhfB1 ASN 211 HB2 0.25 0.09 0.07 -0.04 2.88 3.24 3mhfB1 ASN 211 HB3 0.45 -0.01 0.17 -0.04 2.79 3.37 3mhfB1 ASN 211 HD21 0.12 0.04 -0.01 -0.04 7.03 7.14 3mhfB1 ASN 211 HD22 0.39 0.07 -0.05 -0.04 7.74 8.11 3mhfB1 MET 212 H -0.03 0.33 0.02 -0.55 8.47 8.25 3mhfB1 MET 212 HA -0.11 0.06 0.17 -0.75 4.52 3.89 3mhfB1 MET 212 HB2 -0.10 -0.01 0.01 -0.04 2.15 2.01 3mhfB1 MET 212 HB3 -0.34 0.05 0.03 -0.04 2.03 1.73 3mhfB1 MET 212 HG2 -0.11 0.08 -0.01 -0.04 2.63 2.54 3mhfB1 MET 212 HG3 -0.23 0.04 -0.01 -0.04 2.56 2.32 3mhfB1 MET 212 HE3 -1.73 0.01 -0.06 -0.04 2.10 0.28 3mhfB1 LYS 213 H -0.04 0.06 -0.57 -0.55 8.42 7.32 3mhfB1 LYS 213 HA -0.07 0.20 0.39 -0.75 4.32 4.08 3mhfB1 LYS 213 HB2 -0.29 0.01 -0.01 -0.04 1.87 1.54 3mhfB1 LYS 213 HB3 -0.37 -0.01 0.11 -0.04 1.79 1.48 3mhfB1 LYS 213 HG2 -0.08 0.02 0.07 -0.04 1.46 1.43 3mhfB1 LYS 213 HG3 -0.06 -0.07 -0.01 -0.04 1.46 1.28 3mhfB1 LYS 213 HD2 -0.13 -0.03 0.06 -0.04 1.69 1.56 3mhfB1 LYS 213 HD3 -0.06 0.06 0.11 -0.04 1.68 1.76 3mhfB1 LYS 213 HE2 -0.03 -0.04 -0.01 -0.04 2.99 2.86 3mhfB1 LYS 213 HE3 -0.10 -0.02 0.01 -0.04 2.99 2.84 3mhfB1 PHE 214 H 0.15 0.45 -0.43 -0.55 8.34 7.96 3mhfB1 PHE 214 HA 0.05 0.35 0.89 -0.75 4.62 5.16 3mhfB1 PHE 214 HB2 0.25 0.12 0.05 -0.04 3.15 3.53 3mhfB1 PHE 214 HB3 -0.03 -0.20 0.19 -0.04 3.06 2.98 3mhfB1 PHE 214 HD2 0.07 0.10 -0.02 -0.04 7.28 7.38 3mhfB1 PHE 214 HE2 0.04 0.05 -0.11 -0.04 7.38 7.32 3mhfB1 PHE 214 HZ 0.03 0.00 -0.03 -0.04 7.32 7.28 3mhfB1 VAL 215 H 0.15 0.42 -0.24 -0.55 8.24 8.02 3mhfB1 VAL 215 HA 0.26 0.19 0.93 -0.75 4.13 4.75 3mhfB1 VAL 215 HB -0.04 0.07 0.06 -0.04 2.12 2.17 3mhfB1 VAL 215 HG13 0.03 0.05 -0.27 -0.04 0.97 0.74 3mhfB1 VAL 215 HG23 0.07 0.00 -0.20 -0.04 0.95 0.78 3mhfB1 GLU 216 H 0.16 0.76 0.31 -0.55 8.60 9.28 3mhfB1 GLU 216 HA 0.08 0.02 0.40 -0.75 4.29 4.03 3mhfB1 GLU 216 HB2 0.08 0.06 0.15 -0.04 2.09 2.34 3mhfB1 GLU 216 HB3 0.12 -0.20 0.26 -0.04 1.99 2.13 3mhfB1 GLU 216 HG2 0.06 0.00 -0.17 -0.04 2.34 2.19 3mhfB1 GLU 216 HG3 0.04 0.05 -0.03 -0.04 2.34 2.36 3mhfB1 GLY 217 H 0.02 0.18 0.17 -0.55 8.43 8.25 3mhfB1 GLY 217 HA2 -0.10 0.03 0.37 -0.51 4.01 3.81 3mhfB1 GLY 217 HA3 -0.17 0.15 0.65 -0.51 4.01 4.13 3mhfB1 PHE 218 H 0.21 0.56 -0.37 -0.55 8.34 8.18 3mhfB1 PHE 218 HA -0.05 0.14 0.82 -0.75 4.62 4.78 3mhfB1 PHE 218 HB2 -0.08 0.16 0.08 -0.04 3.15 3.27 3mhfB1 PHE 218 HB3 -0.08 -0.13 0.05 -0.04 3.06 2.86 3mhfB1 PHE 218 HD2 -0.13 0.03 -0.14 -0.04 7.28 7.00 3mhfB1 PHE 218 HE2 -0.22 0.00 -0.09 -0.04 7.38 7.03 3mhfB1 PHE 218 HZ -0.04 0.03 -0.05 -0.04 7.32 7.23 3mhfB1 ALA 219 H 0.08 0.03 -0.05 -0.55 8.40 7.91 3mhfB1 ALA 219 HA -0.00 0.07 0.47 -0.75 4.34 4.13 3mhfB1 ALA 219 HB3 0.05 -0.05 -0.32 -0.04 1.41 1.06 3mhfB1 ASP 220 H -0.05 0.12 0.22 -0.55 8.40 8.14 3mhfB1 ASP 220 HA -0.02 0.14 0.60 -0.75 4.63 4.60 3mhfB1 ASP 220 HB2 -0.04 -0.06 0.14 -0.04 2.71 2.71 3mhfB1 ASP 220 HB3 -0.02 -0.00 0.05 -0.04 2.70 2.68 3mhfB1 GLY 221 H -0.04 0.05 -0.06 -0.55 8.43 7.83 3mhfB1 GLY 221 HA2 0.01 0.21 0.76 -0.51 4.01 4.48 3mhfB1 GLY 221 HA3 0.01 -0.09 0.36 -0.51 4.01 3.78 3mhfB1 GLU 222 H 0.09 0.05 0.11 -0.55 8.60 8.31 3mhfB1 GLU 222 HA 0.05 0.10 0.39 -0.75 4.29 4.07 3mhfB1 GLU 222 HB2 0.04 0.06 0.01 -0.04 2.09 2.16 3mhfB1 GLU 222 HB3 0.06 0.01 0.09 -0.04 1.99 2.11 3mhfB1 GLU 222 HG2 0.22 -0.05 0.09 -0.04 2.34 2.57 3mhfB1 GLU 222 HG3 0.36 -0.00 -0.09 -0.04 2.34 2.57 3mhfB1 VAL 223 H 0.03 0.16 0.13 -0.55 8.24 8.02 3mhfB1 VAL 223 HA 0.11 0.19 0.86 -0.75 4.13 4.54 3mhfB1 VAL 223 HB 0.02 -0.01 0.11 -0.04 2.12 2.20 3mhfB1 VAL 223 HG13 0.05 -0.01 -0.22 -0.04 0.97 0.74 3mhfB1 VAL 223 HG23 0.05 0.02 -0.17 -0.04 0.95 0.81 3mhfB1 LEU 224 H -0.02 0.54 0.31 -0.55 8.37 8.65 3mhfB1 LEU 224 HA -0.33 0.16 0.85 -0.75 4.35 4.28 3mhfB1 LEU 224 HB2 -0.95 0.03 0.09 -0.04 1.64 0.77 3mhfB1 LEU 224 HB3 -1.27 -0.00 0.02 -0.04 1.64 0.35 3mhfB1 LEU 224 HG -0.45 0.00 -0.10 -0.04 1.64 1.05 3mhfB1 LEU 224 HD13 -0.75 -0.03 -0.00 -0.04 0.93 0.11 3mhfB1 LEU 224 HD23 -0.30 0.02 -0.10 -0.04 0.89 0.46 3mhfB1 PHE 225 H -0.01 0.43 0.29 -0.55 8.34 8.50 3mhfB1 PHE 225 HA 0.04 0.20 1.01 -0.75 4.62 5.11 3mhfB1 PHE 225 HB2 0.05 -0.04 -0.06 -0.04 3.15 3.07 3mhfB1 PHE 225 HB3 0.05 -0.02 0.02 -0.04 3.06 3.06 3mhfB1 PHE 225 HD2 0.05 0.01 -0.16 -0.04 7.28 7.14 3mhfB1 PHE 225 HE2 0.02 -0.00 -0.06 -0.04 7.38 7.29 3mhfB1 PHE 225 HZ -0.06 0.05 -0.40 -0.04 7.32 6.87 3mhfB1 THR 226 H 0.18 0.16 0.18 -0.55 8.28 8.25 3mhfB1 THR 226 HA 0.12 0.16 0.73 -0.75 4.39 4.66 3mhfB1 THR 226 HB 0.10 0.02 0.21 -0.04 4.32 4.61 3mhfB1 THR 226 HG23 0.07 0.06 0.06 -0.04 1.22 1.37 3mhfB1 LYS 227 H 0.15 0.24 0.20 -0.55 8.42 8.45 3mhfB1 LYS 227 HA 0.25 0.12 0.46 -0.75 4.32 4.39 3mhfB1 LYS 227 HB2 0.20 -0.02 0.13 -0.04 1.87 2.14 3mhfB1 LYS 227 HB3 0.42 0.09 0.05 -0.04 1.79 2.31 3mhfB1 LYS 227 HG2 0.28 0.06 0.06 -0.04 1.46 1.82 3mhfB1 LYS 227 HG3 0.17 -0.06 0.10 -0.04 1.46 1.62 3mhfB1 LYS 227 HD2 0.16 -0.03 0.02 -0.04 1.69 1.80 3mhfB1 LYS 227 HD3 0.37 0.02 0.01 -0.04 1.68 2.04 3mhfB1 LYS 227 HE2 -0.03 0.06 0.07 -0.04 2.99 3.05 3mhfB1 LYS 227 HE3 0.03 -0.06 -0.05 -0.04 2.99 2.87 3mhfB1 GLU 228 H 0.14 0.04 -0.16 -0.55 8.60 8.08 3mhfB1 GLU 228 HA 0.12 0.20 0.48 -0.75 4.29 4.34 3mhfB1 GLU 228 HB2 0.08 0.05 0.07 -0.04 2.09 2.25 3mhfB1 GLU 228 HB3 0.09 -0.06 0.05 -0.04 1.99 2.03 3mhfB1 GLU 228 HG2 0.05 0.03 -0.01 -0.04 2.34 2.37 3mhfB1 GLU 228 HG3 0.06 0.00 -0.16 -0.04 2.34 2.20 3mhfB1 GLU 229 H 0.14 0.02 -0.28 -0.55 8.60 7.94 3mhfB1 GLU 229 HA 0.08 0.14 0.50 -0.75 4.29 4.26 3mhfB1 GLU 229 HB2 0.19 0.01 0.13 -0.04 2.09 2.38 3mhfB1 GLU 229 HB3 0.12 0.07 0.05 -0.04 1.99 2.20 3mhfB1 GLU 229 HG2 0.09 0.10 0.04 -0.04 2.34 2.53 3mhfB1 GLU 229 HG3 0.11 -0.10 0.05 -0.04 2.34 2.35 3mhfB1 ALA 230 H 0.18 0.32 -0.27 -0.55 8.40 8.08 3mhfB1 ALA 230 HA 0.02 0.04 0.42 -0.75 4.34 4.07 3mhfB1 ALA 230 HB3 0.17 0.03 0.00 -0.04 1.41 1.57 3mhfB1 ALA 231 H 0.33 0.53 -0.09 -0.55 8.40 8.63 3mhfB1 ALA 231 HA 0.15 0.05 0.37 -0.75 4.34 4.15 3mhfB1 ALA 231 HB3 -0.03 0.05 0.12 -0.04 1.41 1.51 3mhfB1 GLN 232 H 0.11 0.27 -0.48 -0.55 8.47 7.83 3mhfB1 GLN 232 HA 0.06 0.10 0.44 -0.75 4.36 4.22 3mhfB1 GLN 232 HB2 0.05 0.08 0.12 -0.04 2.15 2.36 3mhfB1 GLN 232 HB3 0.04 0.06 0.11 -0.04 2.02 2.19 3mhfB1 GLN 232 HG2 0.03 -0.03 -0.01 -0.04 2.40 2.35 3mhfB1 GLN 232 HG3 0.02 -0.03 -0.15 -0.04 2.39 2.20 3mhfB1 GLN 232 HE21 0.02 0.06 -0.02 -0.04 6.97 6.99 3mhfB1 GLN 232 HE22 0.02 -0.04 -0.03 -0.04 7.69 7.61 3mhfB1 ALA 233 H 0.04 0.37 -0.16 -0.55 8.40 8.10 3mhfB1 ALA 233 HA -0.05 -0.00 0.44 -0.75 4.34 3.97 3mhfB1 ALA 233 HB3 -0.16 0.04 0.08 -0.04 1.41 1.33 3mhfB1 PHE 234 H 0.24 0.40 -0.35 -0.55 8.34 8.08 3mhfB1 PHE 234 HA 0.06 -0.02 0.46 -0.75 4.62 4.37 3mhfB1 PHE 234 HB2 0.03 0.17 0.12 -0.04 3.15 3.43 3mhfB1 PHE 234 HB3 0.07 0.02 -0.02 -0.04 3.06 3.09 3mhfB1 PHE 234 HD2 0.18 0.12 -0.07 -0.04 7.28 7.47 3mhfB1 PHE 234 HE2 -0.19 -0.05 -0.07 -0.04 7.38 7.02 3mhfB1 PHE 234 HZ -0.21 -0.08 -0.04 -0.04 7.32 6.96 3mhfB1 ARG 235 H 0.14 0.42 -0.14 -0.55 8.46 8.32 3mhfB1 ARG 235 HA 0.11 0.10 0.40 -0.75 4.34 4.19 3mhfB1 ARG 235 HB2 0.06 0.01 0.20 -0.04 1.90 2.13 3mhfB1 ARG 235 HB3 0.05 -0.06 -0.01 -0.04 1.80 1.74 3mhfB1 ARG 235 HG2 0.06 0.01 0.04 -0.04 1.67 1.74 3mhfB1 ARG 235 HG3 0.06 0.17 0.05 -0.04 1.67 1.90 3mhfB1 ARG 235 HD2 0.03 -0.08 0.03 -0.04 3.22 3.16 3mhfB1 ARG 235 HD3 0.02 0.09 0.08 -0.04 3.22 3.37 3mhfB1 ASP 236 H 0.03 0.66 -0.09 -0.55 8.40 8.46 3mhfB1 ASP 236 HA 0.01 0.03 0.42 -0.75 4.63 4.34 3mhfB1 ASP 236 HB2 -0.02 0.11 0.15 -0.04 2.71 2.91 3mhfB1 ASP 236 HB3 -0.02 -0.06 -0.02 -0.04 2.70 2.56 3mhfB1 GLN 237 H 0.00 0.36 -0.39 -0.55 8.47 7.89 3mhfB1 GLN 237 HA -0.09 -0.01 0.39 -0.75 4.36 3.90 3mhfB1 GLN 237 HB2 -0.09 -0.01 0.12 -0.04 2.15 2.13 3mhfB1 GLN 237 HB3 0.03 0.14 0.14 -0.04 2.02 2.29 3mhfB1 GLN 237 HG2 -0.35 0.05 -0.19 -0.04 2.40 1.87 3mhfB1 GLN 237 HG3 -0.15 -0.07 -0.03 -0.04 2.39 2.10 3mhfB1 GLN 237 HE21 0.19 0.28 -0.00 -0.04 6.97 7.40 3mhfB1 GLN 237 HE22 -0.02 -0.08 -0.10 -0.04 7.69 7.44 3mhfB1 GLU 238 H 0.08 0.46 -0.11 -0.55 8.60 8.48 3mhfB1 GLU 238 HA 0.10 0.02 0.44 -0.75 4.29 4.10 3mhfB1 GLU 238 HB2 0.21 -0.12 0.17 -0.04 2.09 2.32 3mhfB1 GLU 238 HB3 0.10 0.14 0.17 -0.04 1.99 2.37 3mhfB1 GLU 238 HG2 0.11 0.15 0.10 -0.04 2.34 2.65 3mhfB1 GLU 238 HG3 0.09 0.01 -0.13 -0.04 2.34 2.27 3mhfB1 ALA 239 H 0.01 0.29 -0.50 -0.55 8.40 7.65 3mhfB1 ALA 239 HA 0.02 0.15 0.61 -0.75 4.34 4.37 3mhfB1 ALA 239 HB3 0.01 -0.02 0.08 -0.04 1.41 1.44 3mhfB1 SER 240 H -0.06 0.41 -0.47 -0.55 8.46 7.79 3mhfB1 SER 240 HA -0.04 0.05 0.67 -0.75 4.49 4.42 3mhfB1 SER 240 HB2 -0.11 0.13 0.14 -0.04 3.95 4.06 3mhfB1 SER 240 HB3 -0.07 -0.06 0.12 -0.04 3.93 3.88 3mhfB1 THR 241 H -0.04 0.40 -0.26 -0.55 8.28 7.82 3mhfB1 THR 241 HA -0.02 0.07 0.58 -0.75 4.39 4.26 3mhfB1 THR 241 HB -0.09 0.04 -0.34 -0.04 4.32 3.89 3mhfB1 THR 241 HG23 -0.13 0.05 -0.18 -0.04 1.22 0.92 3mhfB1 ASP 242 H 0.02 0.11 0.13 -0.55 8.40 8.11 3mhfB1 ASP 242 HA 0.06 0.26 0.87 -0.75 4.63 5.06 3mhfB1 ASP 242 HB2 0.03 -0.03 0.05 -0.04 2.71 2.72 3mhfB1 ASP 242 HB3 0.04 0.01 0.14 -0.04 2.70 2.85 3mhfB1 LEU 243 H 0.03 -0.09 0.00 -0.55 8.37 7.77 3mhfB1 LEU 243 HA 0.02 0.13 0.57 -0.75 4.35 4.33 3mhfB1 LEU 243 HB2 0.01 -0.10 -0.03 -0.04 1.64 1.48 3mhfB1 LEU 243 HB3 -0.03 0.15 -0.06 -0.04 1.64 1.66 3mhfB1 LEU 243 HG 0.01 -0.11 0.05 -0.04 1.64 1.55 3mhfB1 LEU 243 HD13 -0.02 -0.02 -0.12 -0.04 0.93 0.73 3mhfB1 LEU 243 HD23 -0.01 0.03 -0.01 -0.04 0.89 0.86 3mhfB1 PRO 244 HA 0.07 0.12 0.63 -0.51 4.44 4.75 3mhfB1 PRO 244 HB2 -0.17 -0.09 0.07 -0.04 2.28 2.05 3mhfB1 PRO 244 HB3 0.03 -0.01 0.13 -0.04 2.02 2.14 3mhfB1 PRO 244 HG2 -0.20 0.01 0.13 -0.04 2.03 1.94 3mhfB1 PRO 244 HG3 0.11 0.12 0.14 -0.04 2.03 2.35 3mhfB1 PRO 244 HD2 -0.08 0.32 0.33 -0.04 3.68 4.21 3mhfB1 PRO 244 HD3 0.01 0.14 0.27 -0.04 3.65 4.03 3mhfB1 TYR 245 H -0.12 0.27 0.24 -0.55 8.29 8.13 3mhfB1 TYR 245 HA -0.09 0.19 0.73 -0.75 4.56 4.64 3mhfB1 TYR 245 HB2 -0.06 -0.02 0.04 -0.04 3.06 2.98 3mhfB1 TYR 245 HB3 -0.05 0.08 -0.20 -0.04 2.98 2.77 3mhfB1 TYR 245 HD2 -0.11 0.11 -0.19 -0.04 7.15 6.92 3mhfB1 TYR 245 HE2 -0.02 0.02 -0.12 -0.04 6.85 6.70 3mhfB1 ILE 246 H 0.06 0.70 0.34 -0.55 8.25 8.80 3mhfB1 ILE 246 HA -0.05 0.15 0.89 -0.75 4.18 4.41 3mhfB1 ILE 246 HB 0.14 -0.03 -0.52 -0.04 1.89 1.43 3mhfB1 ILE 246 HG12 0.06 0.12 -0.16 -0.04 1.49 1.47 3mhfB1 ILE 246 HG13 0.12 -0.11 -0.30 -0.04 1.21 0.88 3mhfB1 ILE 246 HG23 0.05 -0.01 -0.54 -0.04 0.93 0.39 3mhfB1 ILE 246 HD13 0.21 -0.00 -0.37 -0.04 0.88 0.67 3mhfB1 TYR 247 H 0.16 0.48 0.35 -0.55 8.29 8.74 3mhfB1 TYR 247 HA 0.16 0.35 0.72 -0.75 4.56 5.03 3mhfB1 TYR 247 HB2 0.11 -0.02 0.11 -0.04 3.06 3.22 3mhfB1 TYR 247 HB3 0.24 0.01 -0.02 -0.04 2.98 3.16 3mhfB1 TYR 247 HD2 -0.39 0.08 -0.16 -0.04 7.15 6.64 3mhfB1 TYR 247 HE2 -0.36 0.06 -0.10 -0.04 6.85 6.42 3mhfB1 LEU 248 H 0.25 0.56 0.26 -0.55 8.37 8.90 3mhfB1 LEU 248 HA 0.08 0.15 0.82 -0.75 4.35 4.64 3mhfB1 LEU 248 HB2 0.02 -0.03 -0.00 -0.04 1.64 1.59 3mhfB1 LEU 248 HB3 0.07 0.04 -0.06 -0.04 1.64 1.65 3mhfB1 LEU 248 HG 0.11 0.06 -0.15 -0.04 1.64 1.62 3mhfB1 LEU 248 HD13 0.02 -0.04 -0.34 -0.04 0.93 0.53 3mhfB1 LEU 248 HD23 0.04 0.01 -0.31 -0.04 0.89 0.59 3mhfB1 SER 249 H -0.23 0.16 0.12 -0.55 8.46 7.96 3mhfB1 SER 249 HA -0.27 0.18 0.90 -0.75 4.49 4.55 3mhfB1 SER 249 HB2 -2.25 0.07 -0.01 -0.04 3.95 1.73 3mhfB1 SER 249 HB3 -0.61 -0.11 0.16 -0.04 3.93 3.33 3mhfB1 ALA 250 H -0.03 0.30 0.16 -0.55 8.40 8.28 3mhfB1 ALA 250 HA -0.06 0.10 0.78 -0.75 4.34 4.41 3mhfB1 ALA 250 HB3 -0.00 0.04 -0.08 -0.04 1.41 1.33 3mhfB1 GLY 251 H -0.03 0.17 0.10 -0.55 8.43 8.12 3mhfB1 GLY 251 HA2 -0.02 0.03 0.31 -0.51 4.01 3.82 3mhfB1 GLY 251 HA3 -0.01 0.08 0.25 -0.51 4.01 3.82 3mhfB1 VAL 252 H -0.03 0.06 -0.50 -0.55 8.24 7.22 3mhfB1 VAL 252 HA -0.01 0.23 0.98 -0.75 4.13 4.58 3mhfB1 VAL 252 HB 0.04 -0.08 0.05 -0.04 2.12 2.09 3mhfB1 VAL 252 HG13 0.01 0.08 -0.15 -0.04 0.97 0.87 3mhfB1 VAL 252 HG23 0.10 0.02 -0.19 -0.04 0.95 0.84 3mhfB1 SER 253 H 0.01 0.15 0.14 -0.55 8.46 8.21 3mhfB1 SER 253 HA -0.02 0.16 0.52 -0.75 4.49 4.39 3mhfB1 SER 253 HB2 0.00 0.02 0.15 -0.04 3.95 4.09 3mhfB1 SER 253 HB3 -0.00 0.14 0.13 -0.04 3.93 4.17 3mhfB1 ALA 254 H -0.01 0.22 0.17 -0.55 8.40 8.24 3mhfB1 ALA 254 HA 0.06 0.07 0.41 -0.75 4.34 4.12 3mhfB1 ALA 254 HB3 0.00 0.04 0.08 -0.04 1.41 1.49 3mhfB1 LYS 255 H 0.03 0.07 -0.14 -0.55 8.42 7.83 3mhfB1 LYS 255 HA 0.04 0.16 0.39 -0.75 4.32 4.16 3mhfB1 LYS 255 HB2 0.02 -0.05 0.10 -0.04 1.87 1.90 3mhfB1 LYS 255 HB3 0.02 0.05 -0.04 -0.04 1.79 1.78 3mhfB1 LYS 255 HG2 0.01 0.05 -0.00 -0.04 1.46 1.47 3mhfB1 LYS 255 HG3 0.01 0.04 0.03 -0.04 1.46 1.51 3mhfB1 LYS 255 HD2 0.01 -0.06 -0.04 -0.04 1.69 1.56 3mhfB1 LYS 255 HD3 0.00 -0.00 0.00 -0.04 1.68 1.64 3mhfB1 LYS 255 HE2 -0.00 0.03 -0.01 -0.04 2.99 2.96 3mhfB1 LYS 255 HE3 0.00 0.03 -0.02 -0.04 2.99 2.96 3mhfB1 LEU 256 H 0.05 -0.01 -0.28 -0.55 8.37 7.59 3mhfB1 LEU 256 HA 0.08 0.15 0.43 -0.75 4.35 4.25 3mhfB1 LEU 256 HB2 0.05 0.03 0.09 -0.04 1.64 1.77 3mhfB1 LEU 256 HB3 0.06 -0.07 0.11 -0.04 1.64 1.69 3mhfB1 LEU 256 HG 0.04 -0.01 -0.17 -0.04 1.64 1.46 3mhfB1 LEU 256 HD13 0.12 0.02 0.01 -0.04 0.93 1.03 3mhfB1 LEU 256 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.84 3mhfB1 PHE 257 H 0.18 0.58 -0.20 -0.55 8.34 8.35 3mhfB1 PHE 257 HA -0.04 0.01 0.38 -0.75 4.62 4.22 3mhfB1 PHE 257 HB2 -0.02 -0.03 0.00 -0.04 3.15 3.06 3mhfB1 PHE 257 HB3 -0.01 0.12 0.10 -0.04 3.06 3.23 3mhfB1 PHE 257 HD2 -0.02 0.00 -0.05 -0.04 7.28 7.18 3mhfB1 PHE 257 HE2 0.02 0.09 -0.17 -0.04 7.38 7.28 3mhfB1 PHE 257 HZ 0.10 0.10 -0.27 -0.04 7.32 7.22 3mhfB1 GLN 258 H 0.10 0.50 -0.20 -0.55 8.47 8.32 3mhfB1 GLN 258 HA -0.14 0.03 0.42 -0.75 4.36 3.92 3mhfB1 GLN 258 HB2 0.03 0.07 0.15 -0.04 2.15 2.36 3mhfB1 GLN 258 HB3 0.01 0.03 0.02 -0.04 2.02 2.04 3mhfB1 GLN 258 HG2 0.05 0.03 0.04 -0.04 2.40 2.48 3mhfB1 GLN 258 HG3 0.13 -0.07 0.04 -0.04 2.39 2.44 3mhfB1 GLN 258 HE21 0.03 -0.01 -0.11 -0.04 6.97 6.84 3mhfB1 GLN 258 HE22 0.10 -0.08 -0.04 -0.04 7.69 7.63 3mhfB1 ASP 259 H 0.03 0.45 -0.18 -0.55 8.40 8.16 3mhfB1 ASP 259 HA 0.07 0.04 0.47 -0.75 4.63 4.45 3mhfB1 ASP 259 HB2 0.14 0.03 0.19 -0.04 2.71 3.03 3mhfB1 ASP 259 HB3 0.34 -0.03 0.01 -0.04 2.70 2.98 3mhfB1 THR 260 H -0.09 0.49 -0.28 -0.55 8.28 7.85 3mhfB1 THR 260 HA -0.20 -0.01 0.42 -0.75 4.39 3.85 3mhfB1 THR 260 HB -0.30 0.15 0.15 -0.04 4.32 4.27 3mhfB1 THR 260 HG23 -0.12 -0.03 -0.03 -0.04 1.22 1.01 3mhfB1 LEU 261 H -0.31 0.45 -0.12 -0.55 8.37 7.84 3mhfB1 LEU 261 HA -0.36 0.01 0.43 -0.75 4.35 3.66 3mhfB1 LEU 261 HB2 -0.10 0.13 0.13 -0.04 1.64 1.75 3mhfB1 LEU 261 HB3 0.07 0.03 -0.04 -0.04 1.64 1.65 3mhfB1 LEU 261 HG -0.74 0.19 0.03 -0.04 1.64 1.07 3mhfB1 LEU 261 HD13 -0.08 -0.02 -0.08 -0.04 0.93 0.71 3mhfB1 LEU 261 HD23 -0.58 -0.03 -0.07 -0.04 0.89 0.17 3mhfB1 VAL 262 H -0.03 0.44 -0.09 -0.55 8.24 8.01 3mhfB1 VAL 262 HA 0.03 0.11 0.41 -0.75 4.13 3.93 3mhfB1 VAL 262 HB 0.08 0.10 0.17 -0.04 2.12 2.42 3mhfB1 VAL 262 HG13 0.05 -0.01 -0.11 -0.04 0.97 0.86 3mhfB1 VAL 262 HG23 0.02 0.04 0.05 -0.04 0.95 1.03 3mhfB1 PHE 263 H 0.10 0.51 -0.16 -0.55 8.34 8.23 3mhfB1 PHE 263 HA -0.07 0.00 0.35 -0.75 4.62 4.15 3mhfB1 PHE 263 HB2 0.03 0.04 0.10 -0.04 3.15 3.27 3mhfB1 PHE 263 HB3 -0.35 0.06 0.13 -0.04 3.06 2.86 3mhfB1 PHE 263 HD2 -0.23 0.04 -0.13 -0.04 7.28 6.92 3mhfB1 PHE 263 HE2 0.12 -0.05 -0.18 -0.04 7.38 7.23 3mhfB1 PHE 263 HZ 0.07 0.13 0.10 -0.04 7.32 7.57 3mhfB1 ALA 264 H -0.28 0.69 -0.14 -0.55 8.40 8.12 3mhfB1 ALA 264 HA -1.18 -0.08 0.43 -0.75 4.34 2.75 3mhfB1 ALA 264 HB3 -0.25 0.02 0.13 -0.04 1.41 1.26 3mhfB1 ALA 265 H 0.00 0.57 -0.06 -0.55 8.40 8.37 3mhfB1 ALA 265 HA 0.09 0.20 0.50 -0.75 4.34 4.38 3mhfB1 ALA 265 HB3 0.09 0.03 0.20 -0.04 1.41 1.68 3mhfB1 GLU 266 H -0.12 0.57 -0.03 -0.55 8.60 8.47 3mhfB1 GLU 266 HA -0.08 0.04 0.45 -0.75 4.29 3.95 3mhfB1 GLU 266 HB2 -0.28 0.03 0.12 -0.04 2.09 1.92 3mhfB1 GLU 266 HB3 -0.14 -0.10 0.05 -0.04 1.99 1.77 3mhfB1 GLU 266 HG2 -0.04 -0.02 0.04 -0.04 2.34 2.28 3mhfB1 GLU 266 HG3 -0.05 0.36 0.07 -0.04 2.34 2.69 3mhfB1 SER 267 H -0.35 0.43 -0.34 -0.55 8.46 7.65 3mhfB1 SER 267 HA -0.21 -0.02 0.48 -0.75 4.49 3.99 3mhfB1 SER 267 HB2 -0.27 0.05 0.15 -0.04 3.95 3.84 3mhfB1 SER 267 HB3 -0.12 -0.02 0.20 -0.04 3.93 3.96 3mhfB1 GLY 268 H -0.06 0.36 -0.26 -0.55 8.43 7.92 3mhfB1 GLY 268 HA2 0.01 0.08 0.24 -0.51 4.01 3.82 3mhfB1 GLY 268 HA3 0.02 0.09 0.83 -0.51 4.01 4.44 3mhfB1 ALA 269 H 0.08 0.42 0.12 -0.55 8.40 8.47 3mhfB1 ALA 269 HA 0.26 0.06 0.58 -0.75 4.34 4.50 3mhfB1 ALA 269 HB3 0.44 -0.04 -0.00 -0.04 1.41 1.76 3mhfB1 LYS 270 H 0.23 0.17 0.11 -0.55 8.42 8.38 3mhfB1 LYS 270 HA -0.02 0.24 0.88 -0.75 4.32 4.66 3mhfB1 LYS 270 HB2 0.07 0.01 0.23 -0.04 1.87 2.14 3mhfB1 LYS 270 HB3 -0.02 0.01 0.13 -0.04 1.79 1.87 3mhfB1 LYS 270 HG2 0.09 0.07 0.04 -0.04 1.46 1.61 3mhfB1 LYS 270 HG3 0.04 -0.02 0.03 -0.04 1.46 1.47 3mhfB1 LYS 270 HD2 0.02 0.11 -0.45 -0.04 1.69 1.33 3mhfB1 LYS 270 HD3 0.02 -0.00 -0.12 -0.04 1.68 1.54 3mhfB1 LYS 270 HE2 -0.04 0.01 0.01 -0.04 2.99 2.93 3mhfB1 LYS 270 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.89 3mhfB1 PHE 271 H 0.21 0.17 -0.31 -0.55 8.34 7.86 3mhfB1 PHE 271 HA -1.22 0.18 0.64 -0.75 4.62 3.46 3mhfB1 PHE 271 HB2 -0.89 -0.01 0.11 -0.04 3.15 2.32 3mhfB1 PHE 271 HB3 -0.51 -0.04 -0.01 -0.04 3.06 2.46 3mhfB1 PHE 271 HD2 -0.04 0.08 -0.00 -0.04 7.28 7.28 3mhfB1 PHE 271 HE2 0.05 0.04 -0.08 -0.04 7.38 7.34 3mhfB1 PHE 271 HZ 0.02 -0.05 -0.16 -0.04 7.32 7.09 3mhfB1 ASN 272 H -0.27 0.64 0.43 -0.55 8.53 8.79 3mhfB1 ASN 272 HA -0.23 0.51 0.92 -0.75 4.76 5.20 3mhfB1 ASN 272 HB2 -0.00 -0.09 0.09 -0.04 2.88 2.83 3mhfB1 ASN 272 HB3 0.15 -0.02 0.29 -0.04 2.79 3.17 3mhfB1 ASN 272 HD21 -0.04 0.06 -0.30 -0.04 7.03 6.71 3mhfB1 ASN 272 HD22 -0.06 0.43 -0.47 -0.04 7.74 7.59 3mhfB1 GLY 273 H 0.10 0.12 0.04 -0.55 8.43 8.15 3mhfB1 GLY 273 HA2 0.15 0.00 0.33 -0.51 4.01 3.98 3mhfB1 GLY 273 HA3 0.12 0.33 1.09 -0.51 4.01 5.05 3mhfB1 VAL 274 H 0.19 0.68 0.40 -0.55 8.24 8.96 3mhfB1 VAL 274 HA 0.26 0.11 0.90 -0.75 4.13 4.65 3mhfB1 VAL 274 HB 0.35 -0.03 0.01 -0.04 2.12 2.41 3mhfB1 VAL 274 HG13 0.42 -0.03 -0.22 -0.04 0.97 1.10 3mhfB1 VAL 274 HG23 0.25 -0.01 -0.05 -0.04 0.95 1.09 3mhfB1 LEU 275 H 0.17 0.51 0.02 -0.55 8.37 8.53 3mhfB1 LEU 275 HA 0.11 0.27 0.80 -0.75 4.35 4.77 3mhfB1 LEU 275 HB2 0.14 0.06 -0.17 -0.04 1.64 1.62 3mhfB1 LEU 275 HB3 0.10 -0.06 0.08 -0.04 1.64 1.73 3mhfB1 LEU 275 HG 0.07 -0.12 -0.12 -0.04 1.64 1.43 3mhfB1 LEU 275 HD13 0.07 0.02 -0.35 -0.04 0.93 0.63 3mhfB1 LEU 275 HD23 0.08 0.01 -0.20 -0.04 0.89 0.74 3mhfB1 CYS 276 H 0.10 0.69 0.06 -0.55 8.50 8.80 3mhfB1 CYS 276 HA -0.03 0.07 0.88 -0.75 4.58 4.76 3mhfB1 CYS 276 HB2 -0.12 0.04 -0.15 -0.04 2.97 2.70 3mhfB1 CYS 276 HB3 0.08 0.15 -0.06 -0.04 2.97 3.10 3mhfB1 GLY 277 H -0.10 0.01 0.22 -0.55 8.43 8.01 3mhfB1 GLY 277 HA2 -0.01 0.08 0.31 -0.51 4.01 3.88 3mhfB1 GLY 277 HA3 0.10 0.37 0.94 -0.51 4.01 4.91 3mhfB1 ARG 278 H -0.15 0.14 0.11 -0.55 8.46 8.01 3mhfB1 ARG 278 HA -1.53 0.17 0.39 -0.75 4.34 2.61 3mhfB1 ARG 278 HB2 -0.22 0.09 0.11 -0.04 1.90 1.84 3mhfB1 ARG 278 HB3 -0.24 -0.04 0.17 -0.04 1.80 1.65 3mhfB1 ARG 278 HG2 -0.38 -0.03 -0.26 -0.04 1.67 0.96 3mhfB1 ARG 278 HG3 -0.77 -0.01 -0.12 -0.04 1.67 0.73 3mhfB1 ARG 278 HD2 -0.13 0.02 -0.00 -0.04 3.22 3.07 3mhfB1 ARG 278 HD3 -0.18 0.01 -0.04 -0.04 3.22 2.96 3mhfB1 ALA 279 H -0.32 0.02 -0.30 -0.55 8.40 7.25 3mhfB1 ALA 279 HA -0.30 0.10 0.54 -0.75 4.34 3.93 3mhfB1 ALA 279 HB3 -0.14 0.02 0.06 -0.04 1.41 1.31 3mhfB1 THR 280 H -0.26 0.51 -0.30 -0.55 8.28 7.69 3mhfB1 THR 280 HA 0.02 0.12 0.63 -0.75 4.39 4.41 3mhfB1 THR 280 HB 0.06 0.06 0.05 -0.04 4.32 4.46 3mhfB1 THR 280 HG23 0.00 -0.04 -0.06 -0.04 1.22 1.07 3mhfB1 TRP 281 H -0.56 0.25 -0.14 -0.55 7.97 6.97 3mhfB1 TRP 281 HA 0.39 0.24 0.87 -0.75 4.62 5.36 3mhfB1 TRP 281 HB2 -0.10 -0.05 0.08 -0.04 3.23 3.13 3mhfB1 TRP 281 HB3 -0.01 0.10 -0.06 -0.04 3.23 3.21 3mhfB1 TRP 281 HD1 -0.19 0.05 -0.13 -0.04 7.22 6.90 3mhfB1 TRP 281 HE1 -0.32 0.10 -0.25 -0.04 10.20 9.69 3mhfB1 TRP 281 HE3 -0.18 -0.11 -0.31 -0.04 7.59 6.94 3mhfB1 TRP 281 HZ2 -0.05 -0.01 0.02 -0.04 7.44 7.35 3mhfB1 TRP 281 HZ3 -0.04 -0.03 -0.04 -0.04 7.13 6.98 3mhfB1 TRP 281 HH2 0.08 -0.07 -0.04 -0.04 7.19 7.11 3mhfB1 ALA 282 H -0.38 0.16 -0.17 -0.55 8.40 7.47 3mhfB1 ALA 282 HA -0.37 0.04 0.41 -0.75 4.34 3.67 3mhfB1 ALA 282 HB3 -0.31 0.06 0.12 -0.04 1.41 1.24 3mhfB1 GLY 283 H -0.06 0.21 -0.37 -0.55 8.43 7.67 3mhfB1 GLY 283 HA2 -0.27 0.08 0.39 -0.51 4.01 3.69 3mhfB1 GLY 283 HA3 -0.15 0.08 0.26 -0.51 4.01 3.68 3mhfB1 SER 284 H -0.61 0.47 -0.60 -0.55 8.46 7.17 3mhfB1 SER 284 HA -0.98 0.15 0.87 -0.75 4.49 3.77 3mhfB1 SER 284 HB2 -0.07 -0.01 0.07 -0.04 3.95 3.90 3mhfB1 SER 284 HB3 -0.50 -0.00 -0.08 -0.04 3.93 3.31 3mhfB1 VAL 285 H -0.14 0.33 -0.01 -0.55 8.24 7.87 3mhfB1 VAL 285 HA 0.04 0.07 0.38 -0.75 4.13 3.87 3mhfB1 VAL 285 HB 0.02 0.07 0.16 -0.04 2.12 2.33 3mhfB1 VAL 285 HG13 0.08 0.00 -0.22 -0.04 0.97 0.79 3mhfB1 VAL 285 HG23 0.32 0.01 0.05 -0.04 0.95 1.30 3mhfB1 LYS 286 H -0.11 0.15 -0.16 -0.55 8.42 7.75 3mhfB1 LYS 286 HA 0.01 0.16 0.36 -0.75 4.32 4.10 3mhfB1 LYS 286 HB2 0.01 0.04 -0.05 -0.04 1.87 1.83 3mhfB1 LYS 286 HB3 -0.01 0.02 0.04 -0.04 1.79 1.80 3mhfB1 LYS 286 HG2 -0.14 -0.02 -0.03 -0.04 1.46 1.23 3mhfB1 LYS 286 HG3 -0.15 -0.04 -0.09 -0.04 1.46 1.14 3mhfB1 LYS 286 HD2 -0.05 0.03 -0.03 -0.04 1.69 1.61 3mhfB1 LYS 286 HD3 -0.01 0.02 -0.09 -0.04 1.68 1.56 3mhfB1 LYS 286 HE2 0.01 0.01 -0.02 -0.04 2.99 2.94 3mhfB1 LYS 286 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 3mhfB1 VAL 287 H -0.20 0.10 -0.42 -0.55 8.24 7.17 3mhfB1 VAL 287 HA -0.07 0.04 0.28 -0.75 4.13 3.62 3mhfB1 VAL 287 HB -0.21 0.07 0.07 -0.04 2.12 2.00 3mhfB1 VAL 287 HG13 0.05 0.01 -0.23 -0.04 0.97 0.75 3mhfB1 VAL 287 HG23 -0.19 0.01 0.03 -0.04 0.95 0.76 3mhfB1 TYR 288 H 0.06 0.48 -0.41 -0.55 8.29 7.86 3mhfB1 TYR 288 HA -0.04 0.11 0.37 -0.75 4.56 4.25 3mhfB1 TYR 288 HB2 -0.03 -0.03 0.08 -0.04 3.06 3.04 3mhfB1 TYR 288 HB3 -0.05 0.20 0.14 -0.04 2.98 3.23 3mhfB1 TYR 288 HD2 -0.02 0.04 -0.09 -0.04 7.15 7.04 3mhfB1 TYR 288 HE2 -0.02 -0.03 -0.03 -0.04 6.85 6.72 3mhfB1 ILE 289 H -0.02 0.39 -0.19 -0.55 8.25 7.87 3mhfB1 ILE 289 HA -0.36 0.09 0.75 -0.75 4.18 3.90 3mhfB1 ILE 289 HB -0.05 0.08 0.09 -0.04 1.89 1.97 3mhfB1 ILE 289 HG12 0.06 -0.10 -0.10 -0.04 1.49 1.31 3mhfB1 ILE 289 HG13 0.18 0.10 0.05 -0.04 1.21 1.51 3mhfB1 ILE 289 HG23 -0.08 0.02 0.17 -0.04 0.93 1.00 3mhfB1 ILE 289 HD13 0.10 -0.01 0.03 -0.04 0.88 0.97 3mhfB1 GLU 290 H -0.18 0.08 -0.67 -0.55 8.60 7.27 3mhfB1 GLU 290 HA -0.43 0.19 0.91 -0.75 4.29 4.20 3mhfB1 GLU 290 HB2 -0.21 0.15 -0.12 -0.04 2.09 1.87 3mhfB1 GLU 290 HB3 -0.11 -0.08 0.09 -0.04 1.99 1.84 3mhfB1 GLU 290 HG2 -0.08 -0.00 -0.19 -0.04 2.34 2.03 3mhfB1 GLU 290 HG3 -0.13 -0.01 -0.00 -0.04 2.34 2.16 3mhfB1 GLU 291 H -0.11 0.55 0.22 -0.55 8.60 8.72 3mhfB1 GLU 291 HA -0.06 0.21 0.88 -0.75 4.29 4.56 3mhfB1 GLU 291 HB2 -0.00 -0.04 0.07 -0.04 2.09 2.08 3mhfB1 GLU 291 HB3 -0.01 -0.02 0.17 -0.04 1.99 2.09 3mhfB1 GLU 291 HG2 -0.02 0.08 -0.16 -0.04 2.34 2.20 3mhfB1 GLU 291 HG3 -0.04 -0.08 -0.22 -0.04 2.34 1.96 3mhfB1 GLY 292 H -0.17 0.10 0.01 -0.55 8.43 7.82 3mhfB1 GLY 292 HA2 -0.25 0.18 0.41 -0.51 4.01 3.84 3mhfB1 GLY 292 HA3 -0.09 0.08 0.53 -0.51 4.01 4.02 3mhfB1 PRO 293 HA 0.27 0.06 0.43 -0.51 4.44 4.68 3mhfB1 PRO 293 HB2 0.07 0.03 0.08 -0.04 2.28 2.42 3mhfB1 PRO 293 HB3 0.14 0.06 0.08 -0.04 2.02 2.26 3mhfB1 PRO 293 HG2 0.04 0.07 0.11 -0.04 2.03 2.21 3mhfB1 PRO 293 HG3 0.12 0.05 0.11 -0.04 2.03 2.27 3mhfB1 PRO 293 HD2 -0.02 0.12 0.25 -0.04 3.68 3.99 3mhfB1 PRO 293 HD3 -0.13 0.17 0.26 -0.04 3.65 3.92 3mhfB1 GLN 294 H 0.03 0.18 -0.05 -0.55 8.47 8.09 3mhfB1 GLN 294 HA 0.06 0.07 0.32 -0.75 4.36 4.06 3mhfB1 GLN 294 HB2 0.03 0.02 0.11 -0.04 2.15 2.27 3mhfB1 GLN 294 HB3 0.03 0.05 0.09 -0.04 2.02 2.15 3mhfB1 GLN 294 HG2 0.03 0.03 -0.01 -0.04 2.40 2.40 3mhfB1 GLN 294 HG3 0.04 0.01 -0.21 -0.04 2.39 2.19 3mhfB1 GLN 294 HE21 0.04 0.03 0.00 -0.04 6.97 7.00 3mhfB1 GLN 294 HE22 0.04 -0.00 -0.03 -0.04 7.69 7.65 3mhfB1 ALA 295 H 0.04 0.26 -0.34 -0.55 8.40 7.82 3mhfB1 ALA 295 HA 0.08 0.04 0.38 -0.75 4.34 4.09 3mhfB1 ALA 295 HB3 0.05 0.06 -0.03 -0.04 1.41 1.45 3mhfB1 ALA 296 H 0.11 0.44 -0.24 -0.55 8.40 8.16 3mhfB1 ALA 296 HA 0.17 -0.04 0.35 -0.75 4.34 4.06 3mhfB1 ALA 296 HB3 0.16 0.04 0.05 -0.04 1.41 1.62 3mhfB1 ARG 297 H 0.13 0.55 -0.14 -0.55 8.46 8.44 3mhfB1 ARG 297 HA 0.14 0.03 0.39 -0.75 4.34 4.14 3mhfB1 ARG 297 HB2 0.08 0.13 0.11 -0.04 1.90 2.19 3mhfB1 ARG 297 HB3 0.08 0.00 0.03 -0.04 1.80 1.88 3mhfB1 ARG 297 HG2 0.08 -0.04 0.03 -0.04 1.67 1.69 3mhfB1 ARG 297 HG3 0.09 0.30 0.04 -0.04 1.67 2.06 3mhfB1 ARG 297 HD2 0.06 -0.05 -0.08 -0.04 3.22 3.11 3mhfB1 ARG 297 HD3 0.06 -0.01 -0.02 -0.04 3.22 3.20 3mhfB1 GLU 298 H 0.13 0.44 -0.22 -0.55 8.60 8.40 3mhfB1 GLU 298 HA 0.08 0.04 0.41 -0.75 4.29 4.07 3mhfB1 GLU 298 HB2 0.12 0.14 0.17 -0.04 2.09 2.48 3mhfB1 GLU 298 HB3 0.07 -0.06 0.03 -0.04 1.99 2.00 3mhfB1 GLU 298 HG2 0.05 -0.03 0.02 -0.04 2.34 2.34 3mhfB1 GLU 298 HG3 0.07 0.23 0.10 -0.04 2.34 2.70 3mhfB1 TRP 299 H 0.32 0.59 -0.05 -0.55 7.97 8.29 3mhfB1 TRP 299 HA 0.05 -0.03 0.54 -0.75 4.62 4.43 3mhfB1 TRP 299 HB2 0.05 0.04 0.11 -0.04 3.23 3.39 3mhfB1 TRP 299 HB3 0.07 0.12 0.15 -0.04 3.23 3.53 3mhfB1 TRP 299 HD1 0.04 0.00 0.04 -0.04 7.22 7.26 3mhfB1 TRP 299 HE1 0.03 -0.02 0.02 -0.04 10.20 10.18 3mhfB1 TRP 299 HE3 0.09 0.14 -0.44 -0.04 7.59 7.34 3mhfB1 TRP 299 HZ2 0.01 0.00 -0.07 -0.04 7.44 7.34 3mhfB1 TRP 299 HZ3 0.12 0.13 0.03 -0.04 7.13 7.36 3mhfB1 TRP 299 HH2 0.01 0.04 -0.27 -0.04 7.19 6.93 3mhfB1 LEU 300 H 0.37 0.65 -0.17 -0.55 8.37 8.68 3mhfB1 LEU 300 HA 0.31 -0.08 0.50 -0.75 4.35 4.33 3mhfB1 LEU 300 HB2 0.21 0.17 0.14 -0.04 1.64 2.13 3mhfB1 LEU 300 HB3 0.24 -0.00 -0.03 -0.04 1.64 1.81 3mhfB1 LEU 300 HG 0.42 0.15 0.03 -0.04 1.64 2.19 3mhfB1 LEU 300 HD13 0.14 -0.01 -0.24 -0.04 0.93 0.78 3mhfB1 LEU 300 HD23 0.48 -0.03 -0.02 -0.04 0.89 1.29 3mhfB1 ARG 301 H 0.11 0.57 -0.08 -0.55 8.46 8.52 3mhfB1 ARG 301 HA 0.10 0.11 0.46 -0.75 4.34 4.26 3mhfB1 ARG 301 HB2 0.04 0.02 0.11 -0.04 1.90 2.02 3mhfB1 ARG 301 HB3 0.02 -0.03 0.12 -0.04 1.80 1.86 3mhfB1 ARG 301 HG2 0.09 0.02 0.04 -0.04 1.67 1.78 3mhfB1 ARG 301 HG3 0.10 0.20 0.09 -0.04 1.67 2.02 3mhfB1 ARG 301 HD2 0.05 -0.06 -0.10 -0.04 3.22 3.07 3mhfB1 ARG 301 HD3 0.03 -0.02 -0.00 -0.04 3.22 3.19 3mhfB1 THR 302 H -0.08 0.13 -0.69 -0.55 8.28 7.10 3mhfB1 THR 302 HA -0.05 0.23 0.99 -0.75 4.39 4.81 3mhfB1 THR 302 HB -0.11 -0.05 0.04 -0.04 4.32 4.16 3mhfB1 THR 302 HG23 -0.03 0.01 -0.09 -0.04 1.22 1.06 3mhfB1 GLU 303 H -0.54 0.22 0.24 -0.55 8.60 7.98 3mhfB1 GLU 303 HA -0.40 0.03 0.54 -0.75 4.29 3.70 3mhfB1 GLU 303 HB2 -2.49 0.11 0.21 -0.04 2.09 -0.13 3mhfB1 GLU 303 HB3 -1.15 -0.04 0.03 -0.04 1.99 0.79 3mhfB1 GLU 303 HG2 -0.44 -0.01 0.11 -0.04 2.34 1.96 3mhfB1 GLU 303 HG3 -0.51 -0.00 0.07 -0.04 2.34 1.86 3mhfB1 GLY 304 H -0.73 0.67 0.18 -0.55 8.43 8.00 3mhfB1 GLY 304 HA2 -0.12 0.16 0.47 -0.51 4.01 4.01 3mhfB1 GLY 304 HA3 0.02 0.08 0.44 -0.51 4.01 4.04 3mhfB1 PHE 305 H 0.04 0.35 -0.29 -0.55 8.34 7.89 3mhfB1 PHE 305 HA -0.23 0.02 0.35 -0.75 4.62 4.01 3mhfB1 PHE 305 HB2 -0.23 0.07 0.06 -0.04 3.15 3.01 3mhfB1 PHE 305 HB3 -0.19 0.11 -0.07 -0.04 3.06 2.86 3mhfB1 PHE 305 HD2 -1.03 0.04 -0.05 -0.04 7.28 6.20 3mhfB1 PHE 305 HE2 -0.41 0.00 -0.03 -0.04 7.38 6.90 3mhfB1 PHE 305 HZ -0.16 -0.01 -0.02 -0.04 7.32 7.09 3mhfB1 LYS 306 H -0.10 0.52 -0.25 -0.55 8.42 8.04 3mhfB1 LYS 306 HA -0.36 -0.00 0.40 -0.75 4.32 3.61 3mhfB1 LYS 306 HB2 -0.09 0.07 0.15 -0.04 1.87 1.96 3mhfB1 LYS 306 HB3 -0.18 0.09 0.23 -0.04 1.79 1.89 3mhfB1 LYS 306 HG2 -0.12 -0.05 -0.19 -0.04 1.46 1.06 3mhfB1 LYS 306 HG3 -0.10 -0.02 0.04 -0.04 1.46 1.34 3mhfB1 LYS 306 HD2 -0.07 0.01 0.01 -0.04 1.69 1.59 3mhfB1 LYS 306 HD3 -0.11 -0.02 0.02 -0.04 1.68 1.53 3mhfB1 LYS 306 HE2 -0.06 -0.03 -0.03 -0.04 2.99 2.82 3mhfB1 LYS 306 HE3 -0.05 0.01 -0.01 -0.04 2.99 2.90 3mhfB1 ASN 307 H -0.20 0.72 -0.03 -0.55 8.53 8.48 3mhfB1 ASN 307 HA -0.09 -0.08 0.44 -0.75 4.76 4.27 3mhfB1 ASN 307 HB2 -0.06 0.33 0.34 -0.04 2.88 3.45 3mhfB1 ASN 307 HB3 -0.02 -0.21 0.08 -0.04 2.79 2.60 3mhfB1 ASN 307 HD21 0.12 -0.16 0.00 -0.04 7.03 6.95 3mhfB1 ASN 307 HD22 0.16 0.22 0.13 -0.04 7.74 8.22 3mhfB1 ILE 308 H -0.12 0.64 0.03 -0.55 8.25 8.25 3mhfB1 ILE 308 HA -0.02 -0.08 0.49 -0.75 4.18 3.82 3mhfB1 ILE 308 HB 0.07 -0.07 0.08 -0.04 1.89 1.93 3mhfB1 ILE 308 HG12 0.08 0.12 -0.07 -0.04 1.49 1.58 3mhfB1 ILE 308 HG13 0.07 -0.16 0.05 -0.04 1.21 1.13 3mhfB1 ILE 308 HG23 -0.04 0.06 0.02 -0.04 0.93 0.93 3mhfB1 ILE 308 HD13 0.19 0.02 -0.14 -0.04 0.88 0.90 3mhfB1 ASP 309 H -0.50 0.79 -0.05 -0.55 8.40 8.10 3mhfB1 ASP 309 HA -0.28 0.05 0.45 -0.75 4.63 4.10 3mhfB1 ASP 309 HB2 -1.52 0.07 0.12 -0.04 2.71 1.33 3mhfB1 ASP 309 HB3 -0.70 0.05 0.16 -0.04 2.70 2.18 3mhfB1 GLU 310 H -0.21 0.65 -0.12 -0.55 8.60 8.37 3mhfB1 GLU 310 HA -0.09 0.01 0.41 -0.75 4.29 3.87 3mhfB1 GLU 310 HB2 -0.11 0.09 0.14 -0.04 2.09 2.16 3mhfB1 GLU 310 HB3 -0.08 0.10 0.16 -0.04 1.99 2.14 3mhfB1 GLU 310 HG2 -0.02 -0.05 -0.16 -0.04 2.34 2.06 3mhfB1 GLU 310 HG3 -0.04 -0.01 0.03 -0.04 2.34 2.28 3mhfB1 LEU 311 H -0.05 0.45 -0.17 -0.55 8.37 8.06 3mhfB1 LEU 311 HA 0.04 -0.04 0.50 -0.75 4.35 4.10 3mhfB1 LEU 311 HB2 0.05 -0.07 0.11 -0.04 1.64 1.69 3mhfB1 LEU 311 HB3 0.03 0.21 0.19 -0.04 1.64 2.03 3mhfB1 LEU 311 HG 0.11 0.09 -0.20 -0.04 1.64 1.60 3mhfB1 LEU 311 HD13 0.20 -0.03 0.00 -0.04 0.93 1.05 3mhfB1 LEU 311 HD23 0.12 -0.03 -0.08 -0.04 0.89 0.86 3mhfB1 ASN 312 H -0.02 0.67 -0.07 -0.55 8.53 8.57 3mhfB1 ASN 312 HA 0.05 -0.04 0.42 -0.75 4.76 4.44 3mhfB1 ASN 312 HB2 -0.03 0.16 0.23 -0.04 2.88 3.20 3mhfB1 ASN 312 HB3 0.02 -0.04 0.04 -0.04 2.79 2.77 3mhfB1 ASN 312 HD21 0.12 0.40 0.11 -0.04 7.03 7.62 3mhfB1 ASN 312 HD22 0.03 -0.11 0.03 -0.04 7.74 7.64 3mhfB1 LYS 313 H -0.02 0.44 -0.27 -0.55 8.42 8.01 3mhfB1 LYS 313 HA -0.00 0.05 0.43 -0.75 4.32 4.04 3mhfB1 LYS 313 HB2 -0.02 0.10 0.12 -0.04 1.87 2.02 3mhfB1 LYS 313 HB3 -0.01 -0.05 0.04 -0.04 1.79 1.72 3mhfB1 LYS 313 HG2 -0.02 -0.04 0.02 -0.04 1.46 1.38 3mhfB1 LYS 313 HG3 -0.05 0.29 0.09 -0.04 1.46 1.74 3mhfB1 LYS 313 HD2 -0.05 -0.03 -0.03 -0.04 1.69 1.54 3mhfB1 LYS 313 HD3 -0.03 -0.05 -0.01 -0.04 1.68 1.56 3mhfB1 LYS 313 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.89 3mhfB1 LYS 313 HE3 -0.08 0.04 -0.08 -0.04 2.99 2.82 3mhfB1 VAL 314 H 0.01 0.36 -0.19 -0.55 8.24 7.88 3mhfB1 VAL 314 HA 0.02 0.07 0.59 -0.75 4.13 4.04 3mhfB1 VAL 314 HB 0.03 0.09 0.19 -0.04 2.12 2.40 3mhfB1 VAL 314 HG13 0.02 -0.02 -0.04 -0.04 0.97 0.88 3mhfB1 VAL 314 HG23 0.01 0.03 0.05 -0.04 0.95 1.00 3mhfB1 LEU 315 H 0.05 0.54 -0.04 -0.55 8.37 8.37 3mhfB1 LEU 315 HA 0.10 -0.07 0.39 -0.75 4.35 4.02 3mhfB1 LEU 315 HB2 0.06 0.18 0.15 -0.04 1.64 1.99 3mhfB1 LEU 315 HB3 0.06 0.01 -0.02 -0.04 1.64 1.64 3mhfB1 LEU 315 HG 0.12 0.08 0.02 -0.04 1.64 1.81 3mhfB1 LEU 315 HD13 0.12 -0.01 -0.04 -0.04 0.93 0.96 3mhfB1 LEU 315 HD23 0.24 -0.03 -0.04 -0.04 0.89 1.02 3mhfB1 ASP 316 H 0.02 0.46 -0.26 -0.55 8.40 8.06 3mhfB1 ASP 316 HA -0.02 0.05 0.33 -0.75 4.63 4.24 3mhfB1 ASP 316 HB2 0.00 0.12 0.13 -0.04 2.71 2.92 3mhfB1 ASP 316 HB3 -0.01 -0.05 0.02 -0.04 2.70 2.63 3mhfB1 LYS 317 H 0.01 0.31 -0.45 -0.55 8.42 7.73 3mhfB1 LYS 317 HA -0.01 0.13 0.71 -0.75 4.32 4.40 3mhfB1 LYS 317 HB2 0.01 0.00 0.05 -0.04 1.87 1.90 3mhfB1 LYS 317 HB3 -0.00 -0.08 0.13 -0.04 1.79 1.80 3mhfB1 LYS 317 HG2 0.00 0.38 0.14 -0.04 1.46 1.94 3mhfB1 LYS 317 HG3 0.00 -0.12 0.02 -0.04 1.46 1.32 3mhfB1 LYS 317 HD2 -0.01 -0.04 -0.02 -0.04 1.69 1.58 3mhfB1 LYS 317 HD3 -0.01 0.04 -0.35 -0.04 1.68 1.33 3mhfB1 LYS 317 HE2 -0.00 -0.08 -0.02 -0.04 2.99 2.85 3mhfB1 LYS 317 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.87 3mhfB1 THR 318 H -0.00 0.27 -0.18 -0.55 8.28 7.82 3mhfB1 THR 318 HA 0.02 0.20 1.04 -0.75 4.39 4.90 3mhfB1 THR 318 HB 0.31 -0.01 -0.12 -0.04 4.32 4.46 3mhfB1 THR 318 HG23 0.06 -0.04 -0.27 -0.04 1.22 0.94 3mhfB1 ALA 319 H -0.12 0.41 0.23 -0.55 8.40 8.37 3mhfB1 ALA 319 HA -1.28 0.05 0.42 -0.75 4.34 2.77 3mhfB1 ALA 319 HB3 -0.28 -0.03 -0.02 -0.04 1.41 1.04 3mhfB1 SER 320 H -0.53 0.74 0.34 -0.55 8.46 8.46 3mhfB1 SER 320 HA -0.17 0.18 0.88 -0.75 4.49 4.62 3mhfB1 SER 320 HB2 -0.18 0.02 -0.07 -0.04 3.95 3.68 3mhfB1 SER 320 HB3 -0.12 0.01 0.02 -0.04 3.93 3.80 3mhfB1 PRO 321 HA -0.19 0.33 0.43 -0.51 4.44 4.51 3mhfB1 PRO 321 HB2 -0.24 -0.16 0.04 -0.04 2.28 1.88 3mhfB1 PRO 321 HB3 -0.28 0.12 0.13 -0.04 2.02 1.94 3mhfB1 PRO 321 HG2 -0.13 -0.03 0.07 -0.04 2.03 1.90 3mhfB1 PRO 321 HG3 -0.14 0.15 0.06 -0.04 2.03 2.06 3mhfB1 PRO 321 HD2 -0.12 0.05 0.19 -0.04 3.68 3.76 3mhfB1 PRO 321 HD3 -0.12 0.23 0.23 -0.04 3.65 3.94 3mhfB1 TRP 322 H -0.22 0.63 0.39 -0.55 7.97 8.22 3mhfB1 TRP 322 HA -0.06 0.14 0.38 -0.75 4.62 4.33 3mhfB1 TRP 322 HB2 -0.04 0.01 0.13 -0.04 3.23 3.29 3mhfB1 TRP 322 HB3 -0.06 0.00 0.17 -0.04 3.23 3.30 3mhfB1 TRP 322 HD1 -0.02 0.13 -0.02 -0.04 7.22 7.27 3mhfB1 TRP 322 HE1 0.02 -0.01 -0.26 -0.04 10.20 9.91 3mhfB1 TRP 322 HE3 -0.01 0.05 -0.43 -0.04 7.59 7.16 3mhfB1 TRP 322 HZ2 0.02 0.03 -0.34 -0.04 7.44 7.12 3mhfB1 TRP 322 HZ3 0.00 -0.00 -0.07 -0.04 7.13 7.01 3mhfB1 TRP 322 HH2 0.02 0.02 -0.06 -0.04 7.19 7.12 3mhfB1 THR 323 H -0.77 0.03 -0.33 -0.55 8.28 6.66 3mhfB1 THR 323 HA -0.18 0.06 0.38 -0.75 4.39 3.90 3mhfB1 THR 323 HB -0.27 -0.00 0.05 -0.04 4.32 4.05 3mhfB1 THR 323 HG23 -1.01 -0.02 -0.02 -0.04 1.22 0.14 3mhfB1 GLU 324 H -0.09 0.45 -0.60 -0.55 8.60 7.81 3mhfB1 GLU 324 HA -0.03 0.07 0.13 -0.75 4.29 3.70 3mhfB1 GLU 324 HB2 0.06 0.08 -0.30 -0.04 2.09 1.89 3mhfB1 GLU 324 HB3 0.03 -0.07 0.02 -0.04 1.99 1.93 3mhfB1 GLU 324 HG2 0.03 -0.03 -0.01 -0.04 2.34 2.29 3mhfB1 GLU 324 HG3 0.07 0.01 -0.03 -0.04 2.34 2.34