============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. TYR 12 0.840 -22.060 -16.067 -8.114 -99.200 -91.000 TYR 14 0.840 -16.313 -21.223 -2.516 -99.200 -91.000 TYR 33 0.840 -24.519 -5.761 -16.226 -99.200 -91.000 PHE 40 1.000 -14.496 -9.077 9.658 -99.200 -91.000 TYR 69 0.840 -10.927 6.563 -17.999 -99.200 -91.000 PHE 73 1.000 -11.159 4.555 -13.116 -99.200 -91.000 PHE 80 1.000 -10.409 5.566 3.372 -99.200 -91.000 PHE 82 1.000 -17.984 0.653 2.669 -99.200 -91.000 PHE 91 1.000 -14.005 -4.691 -15.834 -99.200 -91.000 TYR 107 0.840 -8.625 -5.657 -28.017 -99.200 -91.000 PHE 138 1.000 1.459 -32.060 -14.221 -99.200 -91.000 PHE 142 1.000 -6.024 -25.153 -14.194 -99.200 -91.000 TYR 172 0.840 5.645 -27.135 -8.202 -99.200 -91.000 TYR 180 0.840 5.222 -20.818 7.068 -99.200 -91.000 PHE 188 1.000 7.425 -23.425 2.563 -99.200 -91.000 TYR 193 0.840 18.320 -23.707 -3.007 -99.200 -91.000 TYR 202 0.840 8.027 -18.134 1.223 -99.200 -91.000 PHE 216 1.000 15.737 -12.263 8.780 -99.200 -91.000 PHE 219 1.000 20.224 -9.380 2.060 -99.200 -91.000 HIS 220 0.900 18.835 -14.502 5.890 -99.200 -91.000 PHE 223 1.000 12.588 -21.429 -3.358 -99.200 -91.000 PHE 235 1.000 -1.175 7.269 -1.383 -99.200 -91.000 TYR 248 0.840 7.071 -12.054 -8.807 -99.200 -91.000 HIS 292 0.900 -12.118 -7.821 -20.938 -99.200 -91.000 PHE 293 1.000 -5.368 -3.821 -14.103 -99.200 -91.000 PHE 300 1.000 -1.007 -8.113 -13.349 -99.200 -91.000 PHE 302 1.000 4.761 -17.185 -12.424 -99.200 -91.000 HIS 303 0.900 -1.608 -13.670 -15.968 -99.200 -91.000 HIS 308 0.900 -12.887 -18.184 -13.453 -99.200 -91.000 PHE 316 1.000 -17.365 -17.429 -19.035 -99.200 -91.000 PHE 320 1.000 -13.083 -14.893 -18.646 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dfyG1 ARG 3 HA -0.00 -0.01 -0.02 -0.75 4.34 3.55 3dfyG1 ARG 3 HB2 -0.00 -0.05 -0.04 -0.04 1.90 1.77 3dfyG1 ARG 3 HB3 -0.00 0.09 -0.29 -0.04 1.80 1.56 3dfyG1 ARG 3 HG2 -0.00 -0.04 -0.24 -0.04 1.67 1.35 3dfyG1 ARG 3 HG3 -0.00 -0.08 -0.01 -0.04 1.67 1.54 3dfyG1 ARG 3 HD2 -0.00 0.19 0.02 -0.04 3.22 3.39 3dfyG1 ARG 3 HD3 -0.00 -0.03 0.03 -0.04 3.22 3.18 3dfyG1 ILE 4 H -0.00 0.48 0.03 -0.55 8.25 8.21 3dfyG1 ILE 4 HA -0.01 0.08 0.54 -0.75 4.18 4.02 3dfyG1 ILE 4 HB -0.00 -0.00 0.20 -0.04 1.89 2.05 3dfyG1 ILE 4 HG12 -0.01 -0.05 -0.06 -0.04 1.49 1.33 3dfyG1 ILE 4 HG13 0.00 0.14 0.07 -0.04 1.21 1.38 3dfyG1 ILE 4 HG23 -0.01 -0.00 -0.21 -0.04 0.93 0.67 3dfyG1 ILE 4 HD13 0.01 0.02 -0.08 -0.04 0.88 0.79 3dfyG1 VAL 5 H -0.02 0.74 0.52 -0.55 8.24 8.93 3dfyG1 VAL 5 HA -0.01 0.17 0.94 -0.75 4.13 4.48 3dfyG1 VAL 5 HB -0.01 -0.02 0.05 -0.04 2.12 2.10 3dfyG1 VAL 5 HG13 -0.01 0.01 -0.10 -0.04 0.97 0.83 3dfyG1 VAL 5 HG23 -0.01 0.04 -0.25 -0.04 0.95 0.69 3dfyG1 ASN 6 H -0.02 0.33 0.30 -0.55 8.53 8.60 3dfyG1 ASN 6 HA -0.01 0.11 0.49 -0.75 4.76 4.59 3dfyG1 ASN 6 HB2 -0.01 0.18 -0.14 -0.04 2.88 2.87 3dfyG1 ASN 6 HB3 -0.02 -0.06 -0.08 -0.04 2.79 2.59 3dfyG1 ASN 6 HD21 -0.01 -0.01 -0.16 -0.04 7.03 6.82 3dfyG1 ASN 6 HD22 -0.01 -0.03 -0.17 -0.04 7.74 7.49 3dfyG1 VAL 7 H -0.02 0.31 0.20 -0.55 8.24 8.19 3dfyG1 VAL 7 HA -0.03 0.37 0.91 -0.75 4.13 4.62 3dfyG1 VAL 7 HB -0.02 0.02 0.00 -0.04 2.12 2.08 3dfyG1 VAL 7 HG13 -0.01 -0.00 -0.06 -0.04 0.97 0.85 3dfyG1 VAL 7 HG23 -0.01 -0.01 -0.22 -0.04 0.95 0.66 3dfyG1 LYS 8 H -0.02 0.55 0.35 -0.55 8.42 8.75 3dfyG1 LYS 8 HA -0.01 0.14 0.86 -0.75 4.32 4.56 3dfyG1 LYS 8 HB2 0.00 0.03 0.11 -0.04 1.87 1.98 3dfyG1 LYS 8 HB3 -0.00 -0.00 -0.20 -0.04 1.79 1.54 3dfyG1 LYS 8 HG2 0.01 -0.02 -0.02 -0.04 1.46 1.39 3dfyG1 LYS 8 HG3 0.02 0.00 -0.43 -0.04 1.46 1.02 3dfyG1 LYS 8 HD2 0.01 0.04 -0.06 -0.04 1.69 1.63 3dfyG1 LYS 8 HD3 0.02 0.01 -0.08 -0.04 1.68 1.58 3dfyG1 LYS 8 HE2 0.04 -0.01 -0.16 -0.04 2.99 2.81 3dfyG1 LYS 8 HE3 0.03 0.01 -0.07 -0.04 2.99 2.92 3dfyG1 LEU 9 H -0.00 0.17 0.22 -0.55 8.37 8.22 3dfyG1 LEU 9 HA 0.02 0.36 0.95 -0.75 4.35 4.93 3dfyG1 LEU 9 HB2 -0.00 -0.00 0.14 -0.04 1.64 1.73 3dfyG1 LEU 9 HB3 0.01 -0.04 -0.06 -0.04 1.64 1.50 3dfyG1 LEU 9 HG 0.01 -0.02 -0.15 -0.04 1.64 1.44 3dfyG1 LEU 9 HD13 -0.01 0.00 -0.28 -0.04 0.93 0.60 3dfyG1 LEU 9 HD23 -0.03 -0.03 -0.11 -0.04 0.89 0.69 3dfyG1 SER 10 H 0.03 0.40 0.27 -0.55 8.46 8.61 3dfyG1 SER 10 HA 0.01 0.15 0.89 -0.75 4.49 4.79 3dfyG1 SER 10 HB2 0.04 -0.08 0.05 -0.04 3.95 3.92 3dfyG1 SER 10 HB3 0.01 0.08 -0.01 -0.04 3.93 3.97 3dfyG1 LEU 11 H 0.00 0.16 0.15 -0.55 8.37 8.14 3dfyG1 LEU 11 HA 0.01 0.16 0.64 -0.75 4.35 4.40 3dfyG1 LEU 11 HB2 -0.00 -0.02 0.09 -0.04 1.64 1.67 3dfyG1 LEU 11 HB3 -0.01 0.01 0.18 -0.04 1.64 1.77 3dfyG1 LEU 11 HG -0.04 -0.02 -0.37 -0.04 1.64 1.18 3dfyG1 LEU 11 HD13 -0.00 0.03 -0.08 -0.04 0.93 0.84 3dfyG1 LEU 11 HD23 -0.02 -0.00 -0.04 -0.04 0.89 0.79 3dfyG1 LYS 12 H 0.01 0.82 0.40 -0.55 8.42 9.10 3dfyG1 LYS 12 HA -0.14 0.16 0.90 -0.75 4.32 4.49 3dfyG1 LYS 12 HB2 0.08 -0.05 0.02 -0.04 1.87 1.88 3dfyG1 LYS 12 HB3 0.02 -0.05 -0.03 -0.04 1.79 1.69 3dfyG1 LYS 12 HG2 0.08 -0.08 -0.04 -0.04 1.46 1.38 3dfyG1 LYS 12 HG3 -0.13 0.05 0.04 -0.04 1.46 1.38 3dfyG1 LYS 12 HD2 -0.04 0.36 -0.31 -0.04 1.69 1.66 3dfyG1 LYS 12 HD3 0.02 -0.03 -0.27 -0.04 1.68 1.36 3dfyG1 LYS 12 HE2 -0.04 0.01 -0.01 -0.04 2.99 2.92 3dfyG1 LYS 12 HE3 -0.00 0.01 -0.07 -0.04 2.99 2.89 3dfyG1 ARG 13 H -0.27 0.21 0.16 -0.55 8.46 8.01 3dfyG1 ARG 13 HA -0.09 0.26 1.08 -0.75 4.34 4.84 3dfyG1 ARG 13 HB2 -0.06 0.01 -0.02 -0.04 1.90 1.79 3dfyG1 ARG 13 HB3 -0.09 -0.03 -0.01 -0.04 1.80 1.63 3dfyG1 ARG 13 HG2 -0.12 0.00 -0.31 -0.04 1.67 1.20 3dfyG1 ARG 13 HG3 -0.07 0.02 -0.05 -0.04 1.67 1.52 3dfyG1 ARG 13 HD2 -0.12 0.02 0.07 -0.04 3.22 3.14 3dfyG1 ARG 13 HD3 -0.26 -0.06 0.25 -0.04 3.22 3.11 3dfyG1 TYR 14 H 0.01 0.52 0.30 -0.55 8.29 8.57 3dfyG1 TYR 14 HA -0.06 0.18 1.01 -0.75 4.56 4.93 3dfyG1 TYR 14 HB2 -0.16 -0.01 0.15 -0.04 3.06 2.99 3dfyG1 TYR 14 HB3 -0.13 0.05 0.00 -0.04 2.98 2.86 3dfyG1 TYR 14 HD2 -0.05 0.15 -0.04 -0.04 7.15 7.16 3dfyG1 TYR 14 HE2 -0.04 -0.02 -0.06 -0.04 6.85 6.69 3dfyG1 GLU 15 H 0.01 0.20 0.20 -0.55 8.60 8.46 3dfyG1 GLU 15 HA 0.02 0.04 0.64 -0.75 4.29 4.23 3dfyG1 GLU 15 HB2 0.01 -0.05 0.13 -0.04 2.09 2.13 3dfyG1 GLU 15 HB3 0.02 0.02 0.16 -0.04 1.99 2.15 3dfyG1 GLU 15 HG2 0.06 0.29 -0.07 -0.04 2.34 2.58 3dfyG1 GLU 15 HG3 0.04 -0.06 0.03 -0.04 2.34 2.32 3dfyG1 TYR 16 H 0.17 0.13 0.23 -0.55 8.29 8.26 3dfyG1 TYR 16 HA 0.03 0.17 0.66 -0.75 4.56 4.67 3dfyG1 TYR 16 HB2 0.02 0.03 4.18 -0.04 3.06 7.26 3dfyG1 TYR 16 HB3 0.01 -0.07 0.36 -0.04 2.98 3.24 3dfyG1 TYR 16 HD2 0.02 0.26 0.06 -0.04 7.15 7.45 3dfyG1 TYR 16 HE2 0.02 0.04 -0.18 -0.04 6.85 6.68 3dfyG1 GLU 17 H 0.23 0.16 0.19 -0.55 8.60 8.63 3dfyG1 GLU 17 HA 0.07 0.15 0.51 -0.75 4.29 4.27 3dfyG1 GLU 17 HB2 0.06 0.06 -0.34 -0.04 2.09 1.84 3dfyG1 GLU 17 HB3 0.07 0.10 -0.05 -0.04 1.99 2.06 3dfyG1 GLU 17 HG2 0.04 -0.02 0.02 -0.04 2.34 2.34 3dfyG1 GLU 17 HG3 0.04 -0.03 0.03 -0.04 2.34 2.35 3dfyG1 GLU 29 HA 0.09 0.05 0.38 -0.75 4.29 4.06 3dfyG1 GLU 29 HB2 0.07 -0.00 0.03 -0.04 2.09 2.15 3dfyG1 GLU 29 HB3 0.08 -0.03 0.02 -0.04 1.99 2.02 3dfyG1 GLU 29 HG2 0.03 -0.07 -0.44 -0.04 2.34 1.82 3dfyG1 GLU 29 HG3 0.01 -0.02 -0.20 -0.04 2.34 2.09 3dfyG1 SER 30 H -0.06 0.71 0.30 -0.55 8.46 8.87 3dfyG1 SER 30 HA 0.10 0.13 0.95 -0.75 4.49 4.91 3dfyG1 SER 30 HB2 -0.34 0.04 0.00 -0.04 3.95 3.61 3dfyG1 SER 30 HB3 -0.07 -0.05 0.19 -0.04 3.93 3.96 3dfyG1 ARG 31 H 0.07 0.21 0.11 -0.55 8.46 8.29 3dfyG1 ARG 31 HA 0.04 0.21 1.00 -0.75 4.34 4.83 3dfyG1 ARG 31 HB2 0.03 -0.07 0.20 -0.04 1.90 2.02 3dfyG1 ARG 31 HB3 0.02 0.01 0.01 -0.04 1.80 1.80 3dfyG1 ARG 31 HG2 0.01 0.02 -0.13 -0.04 1.67 1.53 3dfyG1 ARG 31 HG3 0.04 0.03 -0.20 -0.04 1.67 1.49 3dfyG1 ARG 31 HD2 0.01 0.07 -0.05 -0.04 3.22 3.21 3dfyG1 ARG 31 HD3 0.01 -0.05 0.01 -0.04 3.22 3.15 3dfyG1 ASN 32 H 0.11 0.83 0.40 -0.55 8.53 9.32 3dfyG1 ASN 32 HA 0.06 0.19 1.10 -0.75 4.76 5.36 3dfyG1 ASN 32 HB2 0.19 0.01 0.02 -0.04 2.88 3.06 3dfyG1 ASN 32 HB3 0.07 0.00 0.03 -0.04 2.79 2.85 3dfyG1 ASN 32 HD21 -0.04 0.45 -0.08 -0.04 7.03 7.31 3dfyG1 ASN 32 HD22 0.01 -0.09 -0.08 -0.04 7.74 7.54 3dfyG1 VAL 33 H 0.05 0.60 0.32 -0.55 8.24 8.67 3dfyG1 VAL 33 HA 0.04 0.28 0.94 -0.75 4.13 4.64 3dfyG1 VAL 33 HB 0.04 -0.11 0.14 -0.04 2.12 2.16 3dfyG1 VAL 33 HG13 0.03 0.02 -0.23 -0.04 0.97 0.74 3dfyG1 VAL 33 HG23 0.04 0.00 -0.16 -0.04 0.95 0.79 3dfyG1 GLU 34 H 0.05 0.77 0.31 -0.55 8.60 9.18 3dfyG1 GLU 34 HA 0.08 0.07 0.91 -0.75 4.29 4.60 3dfyG1 GLU 34 HB2 0.09 -0.06 0.07 -0.04 2.09 2.14 3dfyG1 GLU 34 HB3 0.08 0.03 0.13 -0.04 1.99 2.18 3dfyG1 GLU 34 HG2 0.19 0.06 -0.18 -0.04 2.34 2.36 3dfyG1 GLU 34 HG3 0.12 0.06 0.08 -0.04 2.34 2.56 3dfyG1 VAL 35 H 0.09 0.69 0.33 -0.55 8.24 8.80 3dfyG1 VAL 35 HA 0.04 0.34 1.04 -0.75 4.13 4.79 3dfyG1 VAL 35 HB 0.06 -0.13 -0.06 -0.04 2.12 1.95 3dfyG1 VAL 35 HG13 0.01 0.00 -0.32 -0.04 0.97 0.63 3dfyG1 VAL 35 HG23 0.03 -0.00 -0.22 -0.04 0.95 0.71 3dfyG1 GLU 36 H 0.00 0.61 0.34 -0.55 8.60 9.00 3dfyG1 GLU 36 HA -0.32 0.32 1.15 -0.75 4.29 4.69 3dfyG1 GLU 36 HB2 0.11 -0.02 -0.06 -0.04 2.09 2.08 3dfyG1 GLU 36 HB3 -0.01 -0.05 0.12 -0.04 1.99 2.01 3dfyG1 GLU 36 HG2 -0.23 0.02 -0.36 -0.04 2.34 1.73 3dfyG1 GLU 36 HG3 -0.69 0.03 -0.05 -0.04 2.34 1.58 3dfyG1 ILE 37 H -0.28 0.80 0.37 -0.55 8.25 8.59 3dfyG1 ILE 37 HA -0.07 0.24 1.13 -0.75 4.18 4.73 3dfyG1 ILE 37 HB -0.09 -0.04 0.06 -0.04 1.89 1.78 3dfyG1 ILE 37 HG12 -0.03 0.06 -0.03 -0.04 1.49 1.45 3dfyG1 ILE 37 HG13 -0.04 -0.09 -0.32 -0.04 1.21 0.72 3dfyG1 ILE 37 HG23 -0.04 0.00 -0.18 -0.04 0.93 0.67 3dfyG1 ILE 37 HD13 0.01 -0.03 -0.15 -0.04 0.88 0.66 3dfyG1 VAL 38 H -0.06 0.70 0.35 -0.55 8.24 8.69 3dfyG1 VAL 38 HA -0.07 0.30 1.09 -0.75 4.13 4.70 3dfyG1 VAL 38 HB -0.03 -0.09 0.09 -0.04 2.12 2.05 3dfyG1 VAL 38 HG13 -0.02 0.05 -0.13 -0.04 0.97 0.83 3dfyG1 VAL 38 HG23 -0.05 -0.00 -0.23 -0.04 0.95 0.62 3dfyG1 LEU 39 H -0.03 0.75 0.26 -0.55 8.37 8.80 3dfyG1 LEU 39 HA -0.02 0.20 0.91 -0.75 4.35 4.69 3dfyG1 LEU 39 HB2 -0.02 0.05 0.13 -0.04 1.64 1.75 3dfyG1 LEU 39 HB3 -0.01 -0.10 0.09 -0.04 1.64 1.57 3dfyG1 LEU 39 HG -0.01 0.07 -0.15 -0.04 1.64 1.50 3dfyG1 LEU 39 HD13 -0.03 0.01 -0.30 -0.04 0.93 0.57 3dfyG1 LEU 39 HD23 -0.02 -0.01 -0.12 -0.04 0.89 0.71 3dfyG1 GLU 40 H -0.01 0.71 0.30 -0.55 8.60 9.05 3dfyG1 GLU 40 HA -0.01 0.07 0.40 -0.75 4.29 4.00 3dfyG1 GLU 40 HB2 -0.00 -0.01 0.11 -0.04 2.09 2.15 3dfyG1 GLU 40 HB3 -0.00 0.05 0.10 -0.04 1.99 2.09 3dfyG1 GLU 40 HG2 -0.00 0.04 0.14 -0.04 2.34 2.47 3dfyG1 GLU 40 HG3 -0.00 -0.02 -0.14 -0.04 2.34 2.13 3dfyG1 SER 41 H -0.01 0.02 -0.35 -0.55 8.46 7.57 3dfyG1 SER 41 HA -0.00 0.18 0.57 -0.75 4.49 4.48 3dfyG1 SER 41 HB2 -0.00 0.06 0.13 -0.04 3.95 4.10 3dfyG1 SER 41 HB3 -0.00 0.02 0.07 -0.04 3.93 3.98 3dfyG1 GLY 42 H -0.01 0.54 -0.37 -0.55 8.43 8.05 3dfyG1 GLY 42 HA2 -0.00 0.03 0.27 -0.51 4.01 3.81 3dfyG1 GLY 42 HA3 0.00 0.17 0.70 -0.51 4.01 4.37 3dfyG1 VAL 43 H -0.01 -0.04 -0.30 -0.55 8.24 7.34 3dfyG1 VAL 43 HA 0.01 0.12 0.46 -0.75 4.13 3.96 3dfyG1 VAL 43 HB -0.01 -0.12 0.04 -0.04 2.12 1.99 3dfyG1 VAL 43 HG13 -0.01 0.03 -0.11 -0.04 0.97 0.84 3dfyG1 VAL 43 HG23 0.00 0.03 -0.06 -0.04 0.95 0.88 3dfyG1 LYS 44 H 0.01 0.22 0.23 -0.55 8.42 8.32 3dfyG1 LYS 44 HA -0.12 0.34 1.20 -0.75 4.32 4.99 3dfyG1 LYS 44 HB2 0.07 -0.04 0.12 -0.04 1.87 1.98 3dfyG1 LYS 44 HB3 -0.29 -0.01 0.00 -0.04 1.79 1.45 3dfyG1 LYS 44 HG2 -0.05 -0.01 -0.08 -0.04 1.46 1.27 3dfyG1 LYS 44 HG3 0.00 0.17 -0.25 -0.04 1.46 1.34 3dfyG1 LYS 44 HD2 0.11 -0.02 -0.03 -0.04 1.69 1.71 3dfyG1 LYS 44 HD3 0.06 -0.05 -0.07 -0.04 1.68 1.57 3dfyG1 LYS 44 HE2 0.01 -0.03 -0.08 -0.04 2.99 2.85 3dfyG1 LYS 44 HE3 0.02 0.10 -0.04 -0.04 2.99 3.04 3dfyG1 GLY 45 H -0.23 0.71 0.39 -0.55 8.43 8.76 3dfyG1 GLY 45 HA2 -0.05 0.15 0.91 -0.51 4.01 4.52 3dfyG1 GLY 45 HA3 -0.10 0.14 0.40 -0.51 4.01 3.94 3dfyG1 TYR 46 H 0.16 0.20 0.24 -0.55 8.29 8.34 3dfyG1 TYR 46 HA 0.05 0.43 1.29 -0.75 4.56 5.58 3dfyG1 TYR 46 HB2 0.06 -0.02 0.09 -0.04 3.06 3.14 3dfyG1 TYR 46 HB3 0.05 -0.01 0.02 -0.04 2.98 2.99 3dfyG1 TYR 46 HD2 0.03 0.02 -0.09 -0.04 7.15 7.07 3dfyG1 TYR 46 HE2 0.01 0.02 -0.10 -0.04 6.85 6.74 3dfyG1 GLY 47 H 0.17 0.66 0.44 -0.55 8.43 9.15 3dfyG1 GLY 47 HA2 0.17 0.15 0.77 -0.51 4.01 4.59 3dfyG1 GLY 47 HA3 0.16 0.15 0.42 -0.51 4.01 4.22 3dfyG1 GLU 48 H 0.01 0.24 0.19 -0.55 8.60 8.49 3dfyG1 GLU 48 HA 0.05 0.26 0.95 -0.75 4.29 4.79 3dfyG1 GLU 48 HB2 0.01 0.08 -0.25 -0.04 2.09 1.89 3dfyG1 GLU 48 HB3 -0.04 -0.13 -0.01 -0.04 1.99 1.78 3dfyG1 GLU 48 HG2 0.01 0.00 -0.51 -0.04 2.34 1.80 3dfyG1 GLU 48 HG3 0.05 0.10 -0.19 -0.04 2.34 2.27 3dfyG1 ALA 49 H 0.04 0.88 0.29 -0.55 8.40 9.06 3dfyG1 ALA 49 HA 0.01 0.17 0.83 -0.75 4.34 4.60 3dfyG1 ALA 49 HB3 0.04 -0.02 -0.14 -0.04 1.41 1.26 3dfyG1 SER 50 H 0.01 0.21 0.02 -0.55 8.46 8.15 3dfyG1 SER 50 HA 0.03 0.27 0.79 -0.75 4.49 4.83 3dfyG1 SER 50 HB2 -0.01 0.00 -0.20 -0.04 3.95 3.70 3dfyG1 SER 50 HB3 -0.00 -0.10 0.16 -0.04 3.93 3.94 3dfyG1 PRO 51 HA 0.04 0.05 0.46 -0.51 4.44 4.47 3dfyG1 PRO 51 HB2 0.06 0.01 -0.26 -0.04 2.28 2.06 3dfyG1 PRO 51 HB3 0.07 -0.00 -0.08 -0.04 2.02 1.97 3dfyG1 PRO 51 HG2 0.05 0.07 -0.01 -0.04 2.03 2.11 3dfyG1 PRO 51 HG3 0.05 0.01 -0.04 -0.04 2.03 2.01 3dfyG1 PRO 51 HD2 0.05 0.25 0.24 -0.04 3.68 4.18 3dfyG1 PRO 51 HD3 0.05 0.12 -0.19 -0.04 3.65 3.59 3dfyG1 SER 52 H 0.05 0.19 0.10 -0.55 8.46 8.25 3dfyG1 SER 52 HA 0.07 0.21 0.82 -0.75 4.49 4.84 3dfyG1 SER 52 HB2 0.03 0.16 -0.07 -0.04 3.95 4.02 3dfyG1 SER 52 HB3 0.02 0.02 0.12 -0.04 3.93 4.04 3dfyG1 PHE 53 H 0.19 0.22 0.15 -0.55 8.34 8.35 3dfyG1 PHE 53 HA -0.02 0.16 0.48 -0.75 4.62 4.48 3dfyG1 PHE 53 HB2 -0.01 0.07 0.15 -0.04 3.15 3.32 3dfyG1 PHE 53 HB3 -0.01 -0.06 0.14 -0.04 3.06 3.09 3dfyG1 PHE 53 HD2 -0.02 0.04 -0.21 -0.04 7.28 7.06 3dfyG1 PHE 53 HE2 -0.02 0.04 -0.04 -0.04 7.38 7.33 3dfyG1 PHE 53 HZ -0.01 0.02 -0.02 -0.04 7.32 7.27 3dfyG1 ARG 54 H 0.08 0.04 0.04 -0.55 8.46 8.06 3dfyG1 ARG 54 HA -0.19 0.18 0.42 -0.75 4.34 4.00 3dfyG1 ARG 54 HB2 0.02 0.03 0.10 -0.04 1.90 2.00 3dfyG1 ARG 54 HB3 -0.00 -0.08 0.07 -0.04 1.80 1.74 3dfyG1 ARG 54 HG2 -0.04 0.00 -0.21 -0.04 1.67 1.37 3dfyG1 ARG 54 HG3 -0.06 0.05 0.04 -0.04 1.67 1.66 3dfyG1 ARG 54 HD2 -0.01 0.01 0.01 -0.04 3.22 3.19 3dfyG1 ARG 54 HD3 -0.02 -0.03 -0.02 -0.04 3.22 3.11 3dfyG1 VAL 55 H -0.02 -0.12 -0.27 -0.55 8.24 7.27 3dfyG1 VAL 55 HA -0.05 0.24 0.79 -0.75 4.13 4.36 3dfyG1 VAL 55 HB -0.01 -0.11 0.05 -0.04 2.12 2.01 3dfyG1 VAL 55 HG13 -0.02 0.02 -0.16 -0.04 0.97 0.78 3dfyG1 VAL 55 HG23 -0.02 -0.01 -0.07 -0.04 0.95 0.81 3dfyG1 ASN 56 H -0.02 0.16 0.04 -0.55 8.53 8.17 3dfyG1 ASN 56 HA -0.03 0.31 0.96 -0.75 4.76 5.25 3dfyG1 ASN 56 HB2 -0.00 -0.14 0.19 -0.04 2.88 2.89 3dfyG1 ASN 56 HB3 -0.02 0.07 0.16 -0.04 2.79 2.96 3dfyG1 ASN 56 HD21 0.00 0.11 -0.16 -0.04 7.03 6.94 3dfyG1 ASN 56 HD22 0.01 -0.24 0.07 -0.04 7.74 7.54 3dfyG1 GLY 57 H -0.10 0.15 -0.07 -0.55 8.43 7.86 3dfyG1 GLY 57 HA2 -0.31 0.17 0.41 -0.51 4.01 3.77 3dfyG1 GLY 57 HA3 -0.12 0.11 0.56 -0.51 4.01 4.05 3dfyG1 GLU 58 H 0.03 0.13 -0.22 -0.55 8.60 8.00 3dfyG1 GLU 58 HA -0.02 0.24 0.53 -0.75 4.29 4.29 3dfyG1 GLU 58 HB2 0.05 -0.27 -0.13 -0.04 2.09 1.71 3dfyG1 GLU 58 HB3 0.04 -0.04 -0.08 -0.04 1.99 1.88 3dfyG1 GLU 58 HG2 -0.11 0.23 0.02 -0.04 2.34 2.45 3dfyG1 GLU 58 HG3 -0.04 0.15 -0.14 -0.04 2.34 2.27 3dfyG1 ARG 59 H 0.05 0.28 0.17 -0.55 8.46 8.40 3dfyG1 ARG 59 HA -0.01 0.18 0.79 -0.75 4.34 4.55 3dfyG1 ARG 59 HB2 0.02 -0.10 0.14 -0.04 1.90 1.91 3dfyG1 ARG 59 HB3 -0.05 -0.02 0.07 -0.04 1.80 1.75 3dfyG1 ARG 59 HG2 0.06 0.10 -0.22 -0.04 1.67 1.58 3dfyG1 ARG 59 HG3 -0.06 0.06 -0.02 -0.04 1.67 1.61 3dfyG1 ARG 59 HD2 -0.33 0.09 -0.04 -0.04 3.22 2.90 3dfyG1 ARG 59 HD3 -0.76 0.08 -0.08 -0.04 3.22 2.42 3dfyG1 VAL 60 H 0.01 0.27 0.10 -0.55 8.24 8.07 3dfyG1 VAL 60 HA 0.06 0.03 0.34 -0.75 4.13 3.80 3dfyG1 VAL 60 HB 0.03 0.11 0.12 -0.04 2.12 2.33 3dfyG1 VAL 60 HG13 0.00 0.02 -0.01 -0.04 0.97 0.94 3dfyG1 VAL 60 HG23 0.03 0.00 -0.14 -0.04 0.95 0.80 3dfyG1 GLU 61 H 0.01 0.10 -0.22 -0.55 8.60 7.93 3dfyG1 GLU 61 HA 0.02 0.11 0.39 -0.75 4.29 4.05 3dfyG1 GLU 61 HB2 0.00 0.05 -0.07 -0.04 2.09 2.03 3dfyG1 GLU 61 HB3 0.00 0.08 0.05 -0.04 1.99 2.08 3dfyG1 GLU 61 HG2 -0.02 0.10 0.01 -0.04 2.34 2.39 3dfyG1 GLU 61 HG3 -0.01 -0.01 0.01 -0.04 2.34 2.29 3dfyG1 ALA 62 H 0.06 0.13 -0.29 -0.55 8.40 7.75 3dfyG1 ALA 62 HA 0.10 0.11 0.47 -0.75 4.34 4.26 3dfyG1 ALA 62 HB3 0.17 0.03 0.10 -0.04 1.41 1.67 3dfyG1 LEU 63 H 0.14 0.32 -0.11 -0.55 8.37 8.18 3dfyG1 LEU 63 HA 0.11 0.05 0.35 -0.75 4.35 4.12 3dfyG1 LEU 63 HB2 0.09 0.11 0.12 -0.04 1.64 1.93 3dfyG1 LEU 63 HB3 0.06 0.00 -0.10 -0.04 1.64 1.56 3dfyG1 LEU 63 HG 0.25 0.01 0.01 -0.04 1.64 1.87 3dfyG1 LEU 63 HD13 0.19 -0.01 -0.08 -0.04 0.93 0.99 3dfyG1 LEU 63 HD23 0.09 -0.02 -0.09 -0.04 0.89 0.82 3dfyG1 LEU 64 H 0.04 0.39 -0.24 -0.55 8.37 8.00 3dfyG1 LEU 64 HA -0.00 -0.00 0.38 -0.75 4.35 3.97 3dfyG1 LEU 64 HB2 0.01 0.14 0.12 -0.04 1.64 1.87 3dfyG1 LEU 64 HB3 0.00 0.00 0.01 -0.04 1.64 1.61 3dfyG1 LEU 64 HG 0.02 0.08 0.02 -0.04 1.64 1.72 3dfyG1 LEU 64 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 3dfyG1 LEU 64 HD23 0.01 -0.01 -0.10 -0.04 0.89 0.74 3dfyG1 ALA 65 H 0.01 0.37 -0.28 -0.55 8.40 7.96 3dfyG1 ALA 65 HA -0.01 0.04 0.42 -0.75 4.34 4.04 3dfyG1 ALA 65 HB3 0.01 0.03 0.13 -0.04 1.41 1.54 3dfyG1 ILE 66 H -0.09 0.38 -0.48 -0.55 8.25 7.52 3dfyG1 ILE 66 HA -0.10 0.21 0.95 -0.75 4.18 4.49 3dfyG1 ILE 66 HB -0.28 -0.08 0.14 -0.04 1.89 1.64 3dfyG1 ILE 66 HG12 -0.35 0.19 0.08 -0.04 1.49 1.37 3dfyG1 ILE 66 HG13 -0.26 -0.03 -0.22 -0.04 1.21 0.65 3dfyG1 ILE 66 HG23 -0.27 0.06 -0.08 -0.04 0.93 0.60 3dfyG1 ILE 66 HD13 -1.13 -0.03 -0.04 -0.04 0.88 -0.36 3dfyG1 GLU 67 H -0.06 0.47 -0.24 -0.55 8.60 8.23 3dfyG1 GLU 67 HA -0.05 0.00 0.35 -0.75 4.29 3.84 3dfyG1 GLU 67 HB2 -0.03 0.06 0.20 -0.04 2.09 2.28 3dfyG1 GLU 67 HB3 -0.03 0.05 0.16 -0.04 1.99 2.13 3dfyG1 GLU 67 HG2 -0.02 0.04 -0.21 -0.04 2.34 2.11 3dfyG1 GLU 67 HG3 -0.02 -0.08 0.06 -0.04 2.34 2.26 3dfyG1 ASN 68 H -0.04 0.19 -0.19 -0.55 8.53 7.95 3dfyG1 ASN 68 HA -0.02 0.08 0.40 -0.75 4.76 4.46 3dfyG1 ASN 68 HB2 -0.02 0.02 0.11 -0.04 2.88 2.94 3dfyG1 ASN 68 HB3 -0.03 0.04 -0.01 -0.04 2.79 2.75 3dfyG1 ASN 68 HD21 -0.01 0.03 0.02 -0.04 7.03 7.02 3dfyG1 ASN 68 HD22 -0.01 0.01 0.02 -0.04 7.74 7.72 3dfyG1 ALA 69 H -0.06 0.15 -0.24 -0.55 8.40 7.70 3dfyG1 ALA 69 HA -0.04 0.06 0.41 -0.75 4.34 4.02 3dfyG1 ALA 69 HB3 -0.08 0.03 0.08 -0.04 1.41 1.40 3dfyG1 VAL 70 H -0.08 0.50 -0.15 -0.55 8.24 7.96 3dfyG1 VAL 70 HA -0.05 0.02 0.34 -0.75 4.13 3.70 3dfyG1 VAL 70 HB -0.05 0.14 0.09 -0.04 2.12 2.26 3dfyG1 VAL 70 HG13 -0.02 -0.02 -0.19 -0.04 0.97 0.70 3dfyG1 VAL 70 HG23 -0.11 0.02 -0.06 -0.04 0.95 0.75 3dfyG1 ARG 71 H -0.03 0.56 -0.08 -0.55 8.46 8.35 3dfyG1 ARG 71 HA -0.01 -0.05 0.38 -0.75 4.34 3.90 3dfyG1 ARG 71 HB2 -0.02 0.07 0.16 -0.04 1.90 2.08 3dfyG1 ARG 71 HB3 -0.02 0.09 0.19 -0.04 1.80 2.02 3dfyG1 ARG 71 HG2 -0.01 0.05 -0.16 -0.04 1.67 1.50 3dfyG1 ARG 71 HG3 -0.01 -0.12 0.06 -0.04 1.67 1.55 3dfyG1 ARG 71 HD2 -0.01 0.03 0.06 -0.04 3.22 3.26 3dfyG1 ARG 71 HD3 -0.01 0.01 0.16 -0.04 3.22 3.34 3dfyG1 GLU 72 H -0.02 0.52 -0.14 -0.55 8.60 8.41 3dfyG1 GLU 72 HA -0.01 0.03 0.39 -0.75 4.29 3.95 3dfyG1 GLU 72 HB2 -0.01 0.00 0.12 -0.04 2.09 2.16 3dfyG1 GLU 72 HB3 -0.01 0.07 0.08 -0.04 1.99 2.08 3dfyG1 GLU 72 HG2 -0.00 0.00 0.09 -0.04 2.34 2.38 3dfyG1 GLU 72 HG3 -0.01 -0.05 0.01 -0.04 2.34 2.25 3dfyG1 MET 73 H -0.01 0.33 -0.41 -0.55 8.47 7.83 3dfyG1 MET 73 HA 0.00 0.05 0.46 -0.75 4.52 4.28 3dfyG1 MET 73 HB2 -0.00 0.12 0.12 -0.04 2.15 2.34 3dfyG1 MET 73 HB3 0.01 -0.09 -0.07 -0.04 2.03 1.84 3dfyG1 MET 73 HG2 0.00 -0.04 -0.01 -0.04 2.63 2.53 3dfyG1 MET 73 HG3 -0.02 0.16 0.01 -0.04 2.56 2.68 3dfyG1 MET 73 HE3 0.02 -0.04 -0.15 -0.04 2.10 1.89 3dfyG1 ILE 74 H 0.00 0.29 -0.14 -0.55 8.25 7.85 3dfyG1 ILE 74 HA 0.02 0.27 1.08 -0.75 4.18 4.79 3dfyG1 ILE 74 HB 0.03 -0.09 0.04 -0.04 1.89 1.82 3dfyG1 ILE 74 HG12 0.01 0.24 0.02 -0.04 1.49 1.71 3dfyG1 ILE 74 HG13 0.01 0.01 -0.26 -0.04 1.21 0.93 3dfyG1 ILE 74 HG23 0.04 -0.01 -0.20 -0.04 0.93 0.72 3dfyG1 ILE 74 HD13 0.02 -0.04 -0.12 -0.04 0.88 0.70 3dfyG1 THR 75 H 0.00 0.51 0.06 -0.55 8.28 8.29 3dfyG1 THR 75 HA -0.00 -0.08 0.33 -0.75 4.39 3.88 3dfyG1 THR 75 HB -0.00 0.03 0.05 -0.04 4.32 4.36 3dfyG1 THR 75 HG23 -0.00 -0.00 -0.18 -0.04 1.22 0.99 3dfyG1 GLY 76 H -0.00 0.62 0.29 -0.55 8.43 8.79 3dfyG1 GLY 76 HA2 -0.00 0.01 0.33 -0.51 4.01 3.84 3dfyG1 GLY 76 HA3 -0.00 0.14 0.63 -0.51 4.01 4.27 3dfyG1 ILE 77 H 0.01 0.48 -0.22 -0.55 8.25 7.97 3dfyG1 ILE 77 HA 0.00 0.11 0.70 -0.75 4.18 4.23 3dfyG1 ILE 77 HB 0.02 0.07 0.07 -0.04 1.89 2.01 3dfyG1 ILE 77 HG12 0.01 -0.04 -0.07 -0.04 1.49 1.35 3dfyG1 ILE 77 HG13 0.01 0.13 -0.22 -0.04 1.21 1.08 3dfyG1 ILE 77 HG23 0.01 -0.02 -0.16 -0.04 0.93 0.72 3dfyG1 ILE 77 HD13 0.02 -0.02 -0.02 -0.04 0.88 0.82 3dfyG1 ASP 78 H -0.00 0.17 0.19 -0.55 8.40 8.21 3dfyG1 ASP 78 HA -0.00 0.17 0.58 -0.75 4.63 4.62 3dfyG1 ASP 78 HB2 -0.00 0.12 0.16 -0.04 2.71 2.95 3dfyG1 ASP 78 HB3 -0.01 -0.09 0.13 -0.04 2.70 2.69 3dfyG1 VAL 79 H 0.00 0.27 0.15 -0.55 8.24 8.11 3dfyG1 VAL 79 HA 0.03 0.08 0.26 -0.75 4.13 3.75 3dfyG1 VAL 79 HB 0.00 0.04 0.09 -0.04 2.12 2.21 3dfyG1 VAL 79 HG13 -0.00 0.01 -0.00 -0.04 0.97 0.93 3dfyG1 VAL 79 HG23 -0.00 0.02 -0.08 -0.04 0.95 0.85 3dfyG1 ARG 80 H 0.01 0.08 -0.51 -0.55 8.46 7.49 3dfyG1 ARG 80 HA 0.07 0.15 0.52 -0.75 4.34 4.33 3dfyG1 ARG 80 HB2 0.01 0.06 0.09 -0.04 1.90 2.03 3dfyG1 ARG 80 HB3 0.01 0.02 0.03 -0.04 1.80 1.82 3dfyG1 ARG 80 HG2 -0.00 -0.09 -0.08 -0.04 1.67 1.46 3dfyG1 ARG 80 HG3 -0.02 0.02 -0.33 -0.04 1.67 1.31 3dfyG1 ARG 80 HD2 -0.00 0.03 -0.02 -0.04 3.22 3.19 3dfyG1 ARG 80 HD3 -0.00 0.02 -0.01 -0.04 3.22 3.19 3dfyG1 ASN 81 H -0.01 0.54 -0.43 -0.55 8.53 8.09 3dfyG1 ASN 81 HA -0.13 0.17 0.71 -0.75 4.76 4.76 3dfyG1 ASN 81 HB2 -0.03 0.15 0.17 -0.04 2.88 3.12 3dfyG1 ASN 81 HB3 -0.06 -0.07 0.20 -0.04 2.79 2.81 3dfyG1 ASN 81 HD21 -0.03 0.04 -0.03 -0.04 7.03 6.96 3dfyG1 ASN 81 HD22 -0.06 0.00 0.02 -0.04 7.74 7.66 3dfyG1 TYR 82 H -0.01 0.36 -0.58 -0.55 8.29 7.51 3dfyG1 TYR 82 HA -0.14 0.02 0.27 -0.75 4.56 3.96 3dfyG1 TYR 82 HB2 -0.41 -0.08 0.04 -0.04 3.06 2.58 3dfyG1 TYR 82 HB3 -0.18 0.38 0.12 -0.04 2.98 3.27 3dfyG1 TYR 82 HD2 -0.85 0.02 -0.16 -0.04 7.15 6.12 3dfyG1 TYR 82 HE2 -0.17 0.03 -0.06 -0.04 6.85 6.61 3dfyG1 ALA 83 H -0.68 0.18 -0.39 -0.55 8.40 6.96 3dfyG1 ALA 83 HA -0.32 0.04 0.40 -0.75 4.34 3.71 3dfyG1 ALA 83 HB3 -0.30 0.04 0.01 -0.04 1.41 1.12 3dfyG1 ARG 84 H -0.12 0.52 -0.23 -0.55 8.46 8.07 3dfyG1 ARG 84 HA 0.00 0.07 0.52 -0.75 4.34 4.17 3dfyG1 ARG 84 HB2 -0.02 0.17 0.14 -0.04 1.90 2.14 3dfyG1 ARG 84 HB3 0.00 0.02 0.03 -0.04 1.80 1.81 3dfyG1 ARG 84 HG2 -0.03 0.00 0.02 -0.04 1.67 1.63 3dfyG1 ARG 84 HG3 -0.07 -0.08 0.04 -0.04 1.67 1.52 3dfyG1 ARG 84 HD2 -0.03 0.02 0.07 -0.04 3.22 3.24 3dfyG1 ARG 84 HD3 -0.02 0.02 0.03 -0.04 3.22 3.21 3dfyG1 ILE 85 H 0.02 0.25 -0.15 -0.55 8.25 7.82 3dfyG1 ILE 85 HA 0.09 0.11 0.38 -0.75 4.18 4.01 3dfyG1 ILE 85 HB 0.17 0.11 0.11 -0.04 1.89 2.23 3dfyG1 ILE 85 HG12 0.06 0.06 -0.03 -0.04 1.49 1.54 3dfyG1 ILE 85 HG13 0.04 0.01 -0.06 -0.04 1.21 1.16 3dfyG1 ILE 85 HG23 0.17 -0.02 -0.16 -0.04 0.93 0.88 3dfyG1 ILE 85 HD13 0.06 -0.00 -0.15 -0.04 0.88 0.75 3dfyG1 PHE 86 H 0.27 0.55 -0.18 -0.55 8.34 8.42 3dfyG1 PHE 86 HA 0.08 -0.04 0.39 -0.75 4.62 4.29 3dfyG1 PHE 86 HB2 0.08 0.12 0.15 -0.04 3.15 3.46 3dfyG1 PHE 86 HB3 0.09 -0.06 -0.04 -0.04 3.06 3.00 3dfyG1 PHE 86 HD2 0.14 -0.02 -0.08 -0.04 7.28 7.28 3dfyG1 PHE 86 HE2 0.12 0.07 -0.04 -0.04 7.38 7.49 3dfyG1 PHE 86 HZ -0.01 0.04 -0.06 -0.04 7.32 7.24 3dfyG1 GLU 87 H 0.16 0.50 -0.22 -0.55 8.60 8.49 3dfyG1 GLU 87 HA 0.12 -0.01 0.41 -0.75 4.29 4.06 3dfyG1 GLU 87 HB2 0.08 0.03 0.12 -0.04 2.09 2.28 3dfyG1 GLU 87 HB3 0.07 0.11 0.14 -0.04 1.99 2.26 3dfyG1 GLU 87 HG2 0.07 0.01 -0.18 -0.04 2.34 2.20 3dfyG1 GLU 87 HG3 0.08 -0.06 0.04 -0.04 2.34 2.36 3dfyG1 ILE 88 H 0.10 0.53 -0.18 -0.55 8.25 8.15 3dfyG1 ILE 88 HA 0.07 0.04 0.45 -0.75 4.18 3.98 3dfyG1 ILE 88 HB 0.07 0.04 0.13 -0.04 1.89 2.09 3dfyG1 ILE 88 HG12 0.04 -0.06 0.05 -0.04 1.49 1.48 3dfyG1 ILE 88 HG13 0.05 0.14 0.12 -0.04 1.21 1.49 3dfyG1 ILE 88 HG23 0.04 0.03 -0.09 -0.04 0.93 0.86 3dfyG1 ILE 88 HD13 0.03 0.02 -0.02 -0.04 0.88 0.88 3dfyG1 THR 89 H 0.11 0.67 -0.13 -0.55 8.28 8.37 3dfyG1 THR 89 HA 0.05 0.07 0.42 -0.75 4.39 4.17 3dfyG1 THR 89 HB 0.04 -0.13 0.09 -0.04 4.32 4.28 3dfyG1 THR 89 HG23 0.06 0.01 -0.05 -0.04 1.22 1.20 3dfyG1 ASP 90 H 0.10 0.40 -0.61 -0.55 8.40 7.75 3dfyG1 ASP 90 HA 0.10 -0.03 0.41 -0.75 4.63 4.35 3dfyG1 ASP 90 HB2 0.11 0.29 0.13 -0.04 2.71 3.20 3dfyG1 ASP 90 HB3 0.13 -0.08 0.04 -0.04 2.70 2.75 3dfyG1 ARG 91 H 0.11 0.51 -0.42 -0.55 8.46 8.10 3dfyG1 ARG 91 HA 0.25 0.04 0.45 -0.75 4.34 4.33 3dfyG1 ARG 91 HB2 0.07 0.15 0.07 -0.04 1.90 2.15 3dfyG1 ARG 91 HB3 0.09 -0.08 0.10 -0.04 1.80 1.87 3dfyG1 ARG 91 HG2 0.12 -0.07 0.04 -0.04 1.67 1.72 3dfyG1 ARG 91 HG3 0.09 0.20 0.16 -0.04 1.67 2.07 3dfyG1 ARG 91 HD2 0.06 -0.04 0.04 -0.04 3.22 3.23 3dfyG1 ARG 91 HD3 0.07 -0.05 0.03 -0.04 3.22 3.23 3dfyG1 LEU 92 H 0.10 0.49 -0.63 -0.55 8.37 7.78 3dfyG1 LEU 92 HA 0.04 0.11 0.57 -0.75 4.35 4.32 3dfyG1 LEU 92 HB2 0.07 0.21 0.09 -0.04 1.64 1.97 3dfyG1 LEU 92 HB3 0.12 -0.15 0.11 -0.04 1.64 1.69 3dfyG1 LEU 92 HG 0.01 0.06 -0.06 -0.04 1.64 1.61 3dfyG1 LEU 92 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.80 3dfyG1 LEU 92 HD23 -0.12 0.00 -0.09 -0.04 0.89 0.64 3dfyG1 PHE 93 H 0.09 0.39 -0.69 -0.55 8.34 7.58 3dfyG1 PHE 93 HA 0.05 0.05 0.30 -0.75 4.62 4.27 3dfyG1 PHE 93 HB2 0.04 -0.04 0.12 -0.04 3.15 3.22 3dfyG1 PHE 93 HB3 0.06 0.16 0.10 -0.04 3.06 3.34 3dfyG1 PHE 93 HD2 0.03 0.05 -0.10 -0.04 7.28 7.22 3dfyG1 PHE 93 HE2 0.02 0.00 -0.01 -0.04 7.38 7.35 3dfyG1 PHE 93 HZ 0.01 -0.01 -0.00 -0.04 7.32 7.28 3dfyG1 GLY 94 H -0.31 0.08 -0.56 -0.55 8.43 7.09 3dfyG1 GLY 94 HA2 -0.16 0.21 0.67 -0.51 4.01 4.22 3dfyG1 GLY 94 HA3 -0.41 0.01 0.24 -0.51 4.01 3.34 3dfyG1 PHE 95 H 0.12 0.60 -0.38 -0.55 8.34 8.13 3dfyG1 PHE 95 HA -0.01 0.08 0.69 -0.75 4.62 4.64 3dfyG1 PHE 95 HB2 -0.03 0.07 0.12 -0.04 3.15 3.27 3dfyG1 PHE 95 HB3 -0.01 -0.17 0.14 -0.04 3.06 2.98 3dfyG1 PHE 95 HD2 -0.06 -0.10 -0.13 -0.04 7.28 6.95 3dfyG1 PHE 95 HE2 -0.05 -0.02 -0.20 -0.04 7.38 7.06 3dfyG1 PHE 95 HZ -0.03 0.03 -0.08 -0.04 7.32 7.19 3dfyG1 PRO 96 HA 0.07 0.07 0.33 -0.51 4.44 4.39 3dfyG1 PRO 96 HB2 0.02 0.08 -0.20 -0.04 2.28 2.15 3dfyG1 PRO 96 HB3 0.06 0.16 0.06 -0.04 2.02 2.26 3dfyG1 PRO 96 HG2 0.02 -0.14 0.10 -0.04 2.03 1.97 3dfyG1 PRO 96 HG3 0.02 0.13 0.11 -0.04 2.03 2.24 3dfyG1 PRO 96 HD2 -0.03 0.10 -0.23 -0.04 3.68 3.48 3dfyG1 PRO 96 HD3 0.02 0.40 -0.27 -0.04 3.65 3.75 3dfyG1 SER 97 H 0.05 0.13 -0.23 -0.55 8.46 7.87 3dfyG1 SER 97 HA 0.01 0.05 0.44 -0.75 4.49 4.24 3dfyG1 SER 97 HB2 0.03 -0.22 -0.14 -0.04 3.95 3.58 3dfyG1 SER 97 HB3 0.03 0.13 -0.05 -0.04 3.93 4.00 3dfyG1 LEU 98 H 0.10 0.28 -0.25 -0.55 8.37 7.95 3dfyG1 LEU 98 HA 0.04 -0.01 0.41 -0.75 4.35 4.04 3dfyG1 LEU 98 HB2 0.09 -0.09 0.06 -0.04 1.64 1.66 3dfyG1 LEU 98 HB3 0.08 0.22 0.07 -0.04 1.64 1.98 3dfyG1 LEU 98 HG -0.01 0.02 -0.11 -0.04 1.64 1.49 3dfyG1 LEU 98 HD13 0.02 -0.03 -0.07 -0.04 0.93 0.81 3dfyG1 LEU 98 HD23 -0.10 0.01 -0.05 -0.04 0.89 0.71 3dfyG1 LYS 99 H 0.06 0.43 -0.21 -0.55 8.42 8.15 3dfyG1 LYS 99 HA 0.02 0.06 0.36 -0.75 4.32 4.01 3dfyG1 LYS 99 HB2 0.06 0.13 -0.01 -0.04 1.87 2.02 3dfyG1 LYS 99 HB3 0.03 0.19 0.14 -0.04 1.79 2.12 3dfyG1 LYS 99 HG2 -0.04 -0.23 -0.26 -0.04 1.46 0.88 3dfyG1 LYS 99 HG3 0.00 0.05 -0.14 -0.04 1.46 1.34 3dfyG1 LYS 99 HD2 0.08 0.09 -0.16 -0.04 1.69 1.66 3dfyG1 LYS 99 HD3 0.04 0.03 -0.19 -0.04 1.68 1.51 3dfyG1 LYS 99 HE2 -0.04 -0.14 0.05 -0.04 2.99 2.83 3dfyG1 LYS 99 HE3 0.01 -0.02 -0.06 -0.04 2.99 2.88 3dfyG1 ALA 100 H 0.00 0.63 -0.16 -0.55 8.40 8.32 3dfyG1 ALA 100 HA -0.05 -0.18 0.46 -0.75 4.34 3.82 3dfyG1 ALA 100 HB3 -0.04 0.09 0.05 -0.04 1.41 1.47 3dfyG1 ALA 101 H 0.02 0.49 -0.21 -0.55 8.40 8.16 3dfyG1 ALA 101 HA 0.07 -0.08 0.36 -0.75 4.34 3.94 3dfyG1 ALA 101 HB3 0.04 0.03 -0.22 -0.04 1.41 1.21 3dfyG1 VAL 102 H 0.04 0.72 -0.12 -0.55 8.24 8.32 3dfyG1 VAL 102 HA 0.05 0.02 0.34 -0.75 4.13 3.78 3dfyG1 VAL 102 HB 0.03 0.09 0.06 -0.04 2.12 2.26 3dfyG1 VAL 102 HG13 0.05 0.00 -0.18 -0.04 0.97 0.80 3dfyG1 VAL 102 HG23 0.01 0.02 -0.05 -0.04 0.95 0.89 3dfyG1 GLN 103 H 0.01 0.56 -0.18 -0.55 8.47 8.32 3dfyG1 GLN 103 HA 0.16 0.07 0.39 -0.75 4.36 4.23 3dfyG1 GLN 103 HB2 -0.16 0.00 0.20 -0.04 2.15 2.15 3dfyG1 GLN 103 HB3 -0.64 -0.06 0.05 -0.04 2.02 1.33 3dfyG1 GLN 103 HG2 -0.16 0.02 -0.02 -0.04 2.40 2.20 3dfyG1 GLN 103 HG3 -0.10 0.34 0.12 -0.04 2.39 2.70 3dfyG1 GLN 103 HE21 -0.17 -0.04 0.01 -0.04 6.97 6.73 3dfyG1 GLN 103 HE22 -0.08 0.15 0.03 -0.04 7.69 7.74 3dfyG1 PHE 104 H 0.17 0.61 -0.10 -0.55 8.34 8.46 3dfyG1 PHE 104 HA 0.05 0.05 0.52 -0.75 4.62 4.50 3dfyG1 PHE 104 HB2 -0.00 -0.00 0.13 -0.04 3.15 3.23 3dfyG1 PHE 104 HB3 0.01 0.04 0.16 -0.04 3.06 3.23 3dfyG1 PHE 104 HD2 0.05 0.13 -0.02 -0.04 7.28 7.40 3dfyG1 PHE 104 HE2 0.06 0.05 0.03 -0.04 7.38 7.47 3dfyG1 PHE 104 HZ -0.12 -0.00 -0.01 -0.04 7.32 7.14 3dfyG1 ALA 105 H 0.16 0.64 -0.15 -0.55 8.40 8.50 3dfyG1 ALA 105 HA 0.07 0.03 0.12 -0.75 4.34 3.81 3dfyG1 ALA 105 HB3 0.03 0.04 -0.17 -0.04 1.41 1.27 3dfyG1 THR 106 H 0.05 0.44 -0.51 -0.55 8.28 7.72 3dfyG1 THR 106 HA -0.01 0.01 0.37 -0.75 4.39 4.01 3dfyG1 THR 106 HB 0.20 0.17 0.13 -0.04 4.32 4.79 3dfyG1 THR 106 HG23 0.06 -0.02 -0.06 -0.04 1.22 1.16 3dfyG1 LEU 107 H -0.11 0.38 -0.15 -0.55 8.37 7.95 3dfyG1 LEU 107 HA -0.22 0.06 0.47 -0.75 4.35 3.90 3dfyG1 LEU 107 HB2 -0.47 0.06 0.18 -0.04 1.64 1.37 3dfyG1 LEU 107 HB3 -0.30 -0.05 0.03 -0.04 1.64 1.28 3dfyG1 LEU 107 HG 0.12 0.17 0.08 -0.04 1.64 1.98 3dfyG1 LEU 107 HD13 0.06 -0.02 -0.04 -0.04 0.93 0.90 3dfyG1 LEU 107 HD23 -0.52 -0.00 -0.04 -0.04 0.89 0.29 3dfyG1 ASP 108 H -0.37 0.74 -0.09 -0.55 8.40 8.13 3dfyG1 ASP 108 HA -0.27 -0.04 0.46 -0.75 4.63 4.03 3dfyG1 ASP 108 HB2 -0.27 0.05 0.15 -0.04 2.71 2.60 3dfyG1 ASP 108 HB3 -0.07 0.03 0.26 -0.04 2.70 2.87 3dfyG1 ALA 109 H -0.10 0.53 -0.16 -0.55 8.40 8.13 3dfyG1 ALA 109 HA -0.04 0.08 0.30 -0.75 4.34 3.92 3dfyG1 ALA 109 HB3 -0.05 0.00 -0.03 -0.04 1.41 1.29 3dfyG1 LEU 110 H -0.09 0.51 -0.18 -0.55 8.37 8.07 3dfyG1 LEU 110 HA -0.04 -0.03 0.31 -0.75 4.35 3.83 3dfyG1 LEU 110 HB2 -0.07 0.04 0.08 -0.04 1.64 1.66 3dfyG1 LEU 110 HB3 -0.14 0.02 0.19 -0.04 1.64 1.67 3dfyG1 LEU 110 HG -0.06 0.02 -0.37 -0.04 1.64 1.19 3dfyG1 LEU 110 HD13 0.01 -0.02 -0.14 -0.04 0.93 0.73 3dfyG1 LEU 110 HD23 -0.12 0.03 -0.02 -0.04 0.89 0.73 3dfyG1 SER 111 H -0.11 0.75 -0.10 -0.55 8.46 8.46 3dfyG1 SER 111 HA -0.03 0.01 0.23 -0.75 4.49 3.95 3dfyG1 SER 111 HB2 -0.02 -0.03 -0.50 -0.04 3.95 3.36 3dfyG1 SER 111 HB3 -0.09 -0.04 -0.16 -0.04 3.93 3.61 3dfyG1 GLN 112 H -0.04 0.34 -0.42 -0.55 8.47 7.81 3dfyG1 GLN 112 HA 0.01 0.08 0.51 -0.75 4.36 4.20 3dfyG1 GLN 112 HB2 -0.01 0.15 0.20 -0.04 2.15 2.45 3dfyG1 GLN 112 HB3 0.01 -0.06 0.04 -0.04 2.02 1.97 3dfyG1 GLN 112 HG2 0.02 -0.04 0.08 -0.04 2.40 2.43 3dfyG1 GLN 112 HG3 -0.01 0.13 0.14 -0.04 2.39 2.62 3dfyG1 GLN 112 HE21 0.06 0.36 0.14 -0.04 6.97 7.49 3dfyG1 GLN 112 HE22 0.01 0.10 -0.11 -0.04 7.69 7.65 3dfyG1 GLU 113 H -0.01 0.45 -0.02 -0.55 8.60 8.47 3dfyG1 GLU 113 HA -0.00 0.03 0.44 -0.75 4.29 4.00 3dfyG1 GLU 113 HB2 -0.01 0.09 0.10 -0.04 2.09 2.23 3dfyG1 GLU 113 HB3 -0.00 -0.03 0.07 -0.04 1.99 1.98 3dfyG1 GLU 113 HG2 -0.00 -0.02 0.03 -0.04 2.34 2.31 3dfyG1 GLU 113 HG3 -0.01 0.10 0.03 -0.04 2.34 2.41 3dfyG1 LEU 114 H -0.01 0.28 -0.58 -0.55 8.37 7.52 3dfyG1 LEU 114 HA 0.00 0.11 0.70 -0.75 4.35 4.40 3dfyG1 LEU 114 HB2 -0.00 0.01 0.01 -0.04 1.64 1.62 3dfyG1 LEU 114 HB3 0.01 -0.04 0.06 -0.04 1.64 1.63 3dfyG1 LEU 114 HG -0.01 0.14 -0.11 -0.04 1.64 1.63 3dfyG1 LEU 114 HD13 0.00 -0.03 -0.10 -0.04 0.93 0.76 3dfyG1 LEU 114 HD23 0.01 0.00 -0.07 -0.04 0.89 0.78 3dfyG1 GLY 115 H 0.01 0.41 -0.33 -0.55 8.43 7.98 3dfyG1 GLY 115 HA2 0.02 0.01 0.36 -0.51 4.01 3.89 3dfyG1 GLY 115 HA3 0.01 0.00 0.43 -0.51 4.01 3.94 3dfyG1 THR 116 H 0.03 0.67 0.02 -0.55 8.28 8.45 3dfyG1 THR 116 HA 0.07 0.14 0.64 -0.75 4.39 4.49 3dfyG1 THR 116 HB 0.03 0.16 -0.23 -0.04 4.32 4.24 3dfyG1 THR 116 HG23 0.05 0.00 -0.20 -0.04 1.22 1.03 3dfyG1 GLN 117 H 0.30 0.15 0.14 -0.55 8.47 8.52 3dfyG1 GLN 117 HA 0.04 0.28 0.96 -0.75 4.36 4.89 3dfyG1 GLN 117 HB2 0.19 -0.05 0.06 -0.04 2.15 2.32 3dfyG1 GLN 117 HB3 0.18 -0.09 0.14 -0.04 2.02 2.22 3dfyG1 GLN 117 HG2 0.14 0.08 -0.10 -0.04 2.40 2.49 3dfyG1 GLN 117 HG3 0.23 0.00 -0.23 -0.04 2.39 2.35 3dfyG1 GLN 117 HE21 0.24 0.36 -0.03 -0.04 6.97 7.49 3dfyG1 GLN 117 HE22 0.32 -0.02 -0.05 -0.04 7.69 7.90 3dfyG1 VAL 118 H -0.17 0.21 0.16 -0.55 8.24 7.89 3dfyG1 VAL 118 HA -0.08 0.13 0.37 -0.75 4.13 3.79 3dfyG1 VAL 118 HB -0.20 -0.04 0.12 -0.04 2.12 1.96 3dfyG1 VAL 118 HG13 -0.04 0.01 -0.13 -0.04 0.97 0.77 3dfyG1 VAL 118 HG23 -0.46 0.04 -0.04 -0.04 0.95 0.45 3dfyG1 CYS 119 H 0.45 0.11 -0.06 -0.55 8.50 8.45 3dfyG1 CYS 119 HA 0.04 0.17 0.40 -0.75 4.58 4.43 3dfyG1 CYS 119 HB2 -0.18 0.08 -0.03 -0.04 2.97 2.80 3dfyG1 CYS 119 HB3 -0.02 -0.05 0.16 -0.04 2.97 3.01 3dfyG1 TYR 120 H -0.08 0.09 -0.43 -0.55 8.29 7.32 3dfyG1 TYR 120 HA 0.02 0.14 0.49 -0.75 4.56 4.46 3dfyG1 TYR 120 HB2 0.03 -0.03 0.11 -0.04 3.06 3.13 3dfyG1 TYR 120 HB3 0.02 0.09 -0.01 -0.04 2.98 3.04 3dfyG1 TYR 120 HD2 0.04 -0.05 0.02 -0.04 7.15 7.11 3dfyG1 TYR 120 HE2 0.04 0.08 -0.04 -0.04 6.85 6.88 3dfyG1 LEU 121 H 0.08 0.37 -0.05 -0.55 8.37 8.22 3dfyG1 LEU 121 HA 0.04 0.06 0.38 -0.75 4.35 4.08 3dfyG1 LEU 121 HB2 -0.01 0.03 0.12 -0.04 1.64 1.74 3dfyG1 LEU 121 HB3 -0.05 0.01 0.05 -0.04 1.64 1.61 3dfyG1 LEU 121 HG -0.07 -0.00 -0.01 -0.04 1.64 1.51 3dfyG1 LEU 121 HD13 -0.00 0.01 -0.06 -0.04 0.93 0.84 3dfyG1 LEU 121 HD23 -0.16 -0.03 -0.06 -0.04 0.89 0.60 3dfyG1 LEU 122 H 0.01 0.38 -0.35 -0.55 8.37 7.86 3dfyG1 LEU 122 HA -0.00 0.10 0.48 -0.75 4.35 4.18 3dfyG1 LEU 122 HB2 -0.04 -0.01 0.03 -0.04 1.64 1.58 3dfyG1 LEU 122 HB3 -0.11 -0.02 0.07 -0.04 1.64 1.53 3dfyG1 LEU 122 HG 0.02 0.11 -0.07 -0.04 1.64 1.66 3dfyG1 LEU 122 HD13 0.08 -0.02 -0.15 -0.04 0.93 0.80 3dfyG1 LEU 122 HD23 0.06 -0.00 -0.09 -0.04 0.89 0.81 3dfyG1 GLY 123 H 0.04 0.36 -0.63 -0.55 8.43 7.66 3dfyG1 GLY 123 HA2 0.03 -0.03 0.27 -0.51 4.01 3.77 3dfyG1 GLY 123 HA3 -0.01 0.26 0.91 -0.51 4.01 4.66 3dfyG1 GLY 124 H 0.01 0.48 0.19 -0.55 8.43 8.56 3dfyG1 GLY 124 HA2 -0.03 -0.10 0.12 -0.51 4.01 3.49 3dfyG1 GLY 124 HA3 0.24 -0.07 0.31 -0.51 4.01 3.98 3dfyG1 LYS 125 H -0.01 0.44 -0.09 -0.55 8.42 8.20 3dfyG1 LYS 125 HA 0.01 0.08 0.45 -0.75 4.32 4.11 3dfyG1 LYS 125 HB2 -0.02 0.06 -0.06 -0.04 1.87 1.80 3dfyG1 LYS 125 HB3 -0.03 -0.04 -0.34 -0.04 1.79 1.34 3dfyG1 LYS 125 HG2 -0.01 -0.07 -0.17 -0.04 1.46 1.17 3dfyG1 LYS 125 HG3 -0.01 -0.07 0.07 -0.04 1.46 1.41 3dfyG1 LYS 125 HD2 -0.05 0.22 0.02 -0.04 1.69 1.84 3dfyG1 LYS 125 HD3 -0.03 -0.07 0.00 -0.04 1.68 1.54 3dfyG1 LYS 125 HE2 -0.02 -0.08 0.01 -0.04 2.99 2.87 3dfyG1 LYS 125 HE3 -0.03 0.05 0.01 -0.04 2.99 2.98 3dfyG1 ARG 126 H -0.02 0.50 -0.01 -0.55 8.46 8.38 3dfyG1 ARG 126 HA 0.00 0.18 0.97 -0.75 4.34 4.73 3dfyG1 ARG 126 HB2 -0.01 -0.02 0.06 -0.04 1.90 1.89 3dfyG1 ARG 126 HB3 -0.01 -0.03 0.08 -0.04 1.80 1.80 3dfyG1 ARG 126 HG2 0.00 0.04 -0.03 -0.04 1.67 1.64 3dfyG1 ARG 126 HG3 -0.00 -0.03 -0.34 -0.04 1.67 1.26 3dfyG1 ARG 126 HD2 0.03 0.12 0.02 -0.04 3.22 3.35 3dfyG1 ARG 126 HD3 0.06 -0.06 0.03 -0.04 3.22 3.21 3dfyG1 ASP 127 H -0.00 0.16 0.18 -0.55 8.40 8.19 3dfyG1 ASP 127 HA -0.00 0.13 0.80 -0.75 4.63 4.80 3dfyG1 ASP 127 HB2 0.01 0.02 0.09 -0.04 2.71 2.78 3dfyG1 ASP 127 HB3 0.02 -0.03 0.10 -0.04 2.70 2.75 3dfyG1 GLU 128 H -0.03 0.16 0.11 -0.55 8.60 8.30 3dfyG1 GLU 128 HA -0.06 0.35 0.85 -0.75 4.29 4.67 3dfyG1 GLU 128 HB2 -0.02 0.04 -0.14 -0.04 2.09 1.92 3dfyG1 GLU 128 HB3 -0.03 -0.05 -0.02 -0.04 1.99 1.85 3dfyG1 GLU 128 HG2 -0.05 0.00 -0.26 -0.04 2.34 2.00 3dfyG1 GLU 128 HG3 -0.04 0.03 0.01 -0.04 2.34 2.30 3dfyG1 ILE 129 H -0.11 0.51 0.36 -0.55 8.25 8.46 3dfyG1 ILE 129 HA -0.16 0.22 0.76 -0.75 4.18 4.25 3dfyG1 ILE 129 HB -1.14 0.00 -0.03 -0.04 1.89 0.69 3dfyG1 ILE 129 HG12 -0.22 0.08 -0.00 -0.04 1.49 1.30 3dfyG1 ILE 129 HG13 -0.27 -0.01 -0.35 -0.04 1.21 0.53 3dfyG1 ILE 129 HG23 -0.18 0.00 -0.35 -0.04 0.93 0.36 3dfyG1 ILE 129 HD13 -0.31 -0.03 -0.16 -0.04 0.88 0.35 3dfyG1 GLU 130 H -0.08 0.23 0.14 -0.55 8.60 8.35 3dfyG1 GLU 130 HA -0.01 0.32 1.15 -0.75 4.29 4.99 3dfyG1 GLU 130 HB2 0.00 -0.01 -0.08 -0.04 2.09 1.96 3dfyG1 GLU 130 HB3 0.07 -0.04 0.10 -0.04 1.99 2.08 3dfyG1 GLU 130 HG2 0.12 0.03 -0.23 -0.04 2.34 2.22 3dfyG1 GLU 130 HG3 0.01 0.09 -0.04 -0.04 2.34 2.37 3dfyG1 THR 131 H 0.10 0.72 0.33 -0.55 8.28 8.88 3dfyG1 THR 131 HA 0.20 0.25 1.04 -0.75 4.39 5.12 3dfyG1 THR 131 HB 0.11 -0.13 -0.06 -0.04 4.32 4.21 3dfyG1 THR 131 HG23 0.27 0.08 -0.04 -0.04 1.22 1.49 3dfyG1 ASP 132 H 0.14 0.24 0.34 -0.55 8.40 8.57 3dfyG1 ASP 132 HA 0.21 0.27 0.78 -0.75 4.63 5.14 3dfyG1 ASP 132 HB2 0.03 0.01 -0.03 -0.04 2.71 2.68 3dfyG1 ASP 132 HB3 0.09 -0.03 -0.06 -0.04 2.70 2.65 3dfyG1 LYS 133 H -0.11 0.41 0.36 -0.55 8.42 8.53 3dfyG1 LYS 133 HA -0.33 0.05 0.68 -0.75 4.32 3.96 3dfyG1 LYS 133 HB2 -1.91 0.08 -0.15 -0.04 1.87 -0.15 3dfyG1 LYS 133 HB3 -0.49 0.02 -0.01 -0.04 1.79 1.27 3dfyG1 LYS 133 HG2 -0.51 0.05 -0.04 -0.04 1.46 0.92 3dfyG1 LYS 133 HG3 -0.31 -0.02 -0.02 -0.04 1.46 1.06 3dfyG1 LYS 133 HD2 -0.33 -0.11 0.05 -0.04 1.69 1.26 3dfyG1 LYS 133 HD3 -1.17 0.07 -0.03 -0.04 1.68 0.51 3dfyG1 LYS 133 HE2 -0.06 0.00 -0.02 -0.04 2.99 2.87 3dfyG1 LYS 133 HE3 -0.12 0.05 -0.03 -0.04 2.99 2.85 3dfyG1 THR 134 H -0.13 0.13 0.08 -0.55 8.28 7.81 3dfyG1 THR 134 HA -0.06 0.33 1.03 -0.75 4.39 4.93 3dfyG1 THR 134 HB -0.05 -0.02 0.02 -0.04 4.32 4.23 3dfyG1 THR 134 HG23 -0.04 -0.01 -0.36 -0.04 1.22 0.78 3dfyG1 VAL 135 H -0.03 0.84 0.35 -0.55 8.24 8.85 3dfyG1 VAL 135 HA -0.03 0.10 0.78 -0.75 4.13 4.22 3dfyG1 VAL 135 HB -0.01 -0.04 0.23 -0.04 2.12 2.26 3dfyG1 VAL 135 HG13 -0.01 0.03 -0.02 -0.04 0.97 0.92 3dfyG1 VAL 135 HG23 0.00 0.01 -0.16 -0.04 0.95 0.76 3dfyG1 GLY 136 H -0.03 0.17 0.02 -0.55 8.43 8.04 3dfyG1 GLY 136 HA2 -0.04 0.01 0.42 -0.51 4.01 3.89 3dfyG1 GLY 136 HA3 -0.04 0.05 0.28 -0.51 4.01 3.78 3dfyG1 ILE 137 H -0.04 0.07 0.11 -0.55 8.25 7.83 3dfyG1 ILE 137 HA -0.02 0.12 0.48 -0.75 4.18 4.01 3dfyG1 ILE 137 HB -0.03 -0.01 0.09 -0.04 1.89 1.89 3dfyG1 ILE 137 HG12 -0.05 -0.05 0.01 -0.04 1.49 1.36 3dfyG1 ILE 137 HG13 -0.05 0.01 -0.07 -0.04 1.21 1.06 3dfyG1 ILE 137 HG23 -0.02 -0.01 -0.14 -0.04 0.93 0.71 3dfyG1 ILE 137 HD13 -0.05 0.04 -0.25 -0.04 0.88 0.58 3dfyG1 ASP 138 H -0.01 0.37 0.23 -0.55 8.40 8.43 3dfyG1 ASP 138 HA -0.01 0.07 0.40 -0.75 4.63 4.33 3dfyG1 ASP 138 HB2 -0.02 0.14 -0.53 -0.04 2.71 2.25 3dfyG1 ASP 138 HB3 -0.01 0.02 -0.20 -0.04 2.70 2.47 3dfyG1 THR 139 H -0.01 0.14 0.13 -0.55 8.28 7.99 3dfyG1 THR 139 HA -0.00 0.11 0.43 -0.75 4.39 4.17 3dfyG1 THR 139 HB -0.00 0.01 0.15 -0.04 4.32 4.44 3dfyG1 THR 139 HG23 -0.00 0.05 0.09 -0.04 1.22 1.31 3dfyG1 VAL 140 H -0.00 0.16 0.19 -0.55 8.24 8.05 3dfyG1 VAL 140 HA -0.00 0.13 0.39 -0.75 4.13 3.89 3dfyG1 VAL 140 HB -0.00 -0.03 0.12 -0.04 2.12 2.17 3dfyG1 VAL 140 HG13 -0.01 0.03 -0.12 -0.04 0.97 0.82 3dfyG1 VAL 140 HG23 0.00 0.02 0.10 -0.04 0.95 1.03 3dfyG1 GLU 141 H -0.01 0.04 -0.21 -0.55 8.60 7.88 3dfyG1 GLU 141 HA -0.01 0.15 0.39 -0.75 4.29 4.07 3dfyG1 GLU 141 HB2 -0.00 0.09 -0.02 -0.04 2.09 2.12 3dfyG1 GLU 141 HB3 -0.00 0.04 0.06 -0.04 1.99 2.05 3dfyG1 GLU 141 HG2 -0.00 -0.07 0.03 -0.04 2.34 2.26 3dfyG1 GLU 141 HG3 -0.00 -0.13 -0.02 -0.04 2.34 2.15 3dfyG1 ASN 142 H -0.01 0.05 -0.27 -0.55 8.53 7.76 3dfyG1 ASN 142 HA -0.00 0.12 0.46 -0.75 4.76 4.58 3dfyG1 ASN 142 HB2 -0.01 -0.03 0.05 -0.04 2.88 2.85 3dfyG1 ASN 142 HB3 -0.01 0.06 -0.00 -0.04 2.79 2.80 3dfyG1 ASN 142 HD21 -0.00 0.04 -0.03 -0.04 7.03 7.00 3dfyG1 ASN 142 HD22 -0.00 0.05 -0.03 -0.04 7.74 7.72 3dfyG1 ARG 143 H -0.01 0.46 -0.31 -0.55 8.46 8.05 3dfyG1 ARG 143 HA -0.01 0.06 0.39 -0.75 4.34 4.03 3dfyG1 ARG 143 HB2 -0.01 0.11 0.10 -0.04 1.90 2.05 3dfyG1 ARG 143 HB3 -0.01 0.01 -0.06 -0.04 1.80 1.69 3dfyG1 ARG 143 HG2 -0.01 0.23 -0.02 -0.04 1.67 1.83 3dfyG1 ARG 143 HG3 -0.01 -0.01 -0.19 -0.04 1.67 1.43 3dfyG1 ARG 143 HD2 -0.00 -0.04 -0.16 -0.04 3.22 2.98 3dfyG1 ARG 143 HD3 -0.01 -0.03 -0.04 -0.04 3.22 3.11 3dfyG1 VAL 144 H -0.01 0.39 -0.20 -0.55 8.24 7.86 3dfyG1 VAL 144 HA -0.02 0.07 0.34 -0.75 4.13 3.76 3dfyG1 VAL 144 HB -0.01 0.11 0.08 -0.04 2.12 2.26 3dfyG1 VAL 144 HG13 -0.02 0.01 -0.10 -0.04 0.97 0.83 3dfyG1 VAL 144 HG23 -0.02 0.07 -0.04 -0.04 0.95 0.92 3dfyG1 LYS 145 H -0.00 0.22 -0.45 -0.55 8.42 7.64 3dfyG1 LYS 145 HA 0.01 0.08 0.48 -0.75 4.32 4.13 3dfyG1 LYS 145 HB2 0.01 -0.01 0.07 -0.04 1.87 1.90 3dfyG1 LYS 145 HB3 0.00 0.05 0.17 -0.04 1.79 1.97 3dfyG1 LYS 145 HG2 0.01 -0.04 -0.03 -0.04 1.46 1.35 3dfyG1 LYS 145 HG3 0.01 0.03 -0.30 -0.04 1.46 1.16 3dfyG1 LYS 145 HD2 0.02 -0.05 0.05 -0.04 1.69 1.67 3dfyG1 LYS 145 HD3 0.01 0.00 0.00 -0.04 1.68 1.66 3dfyG1 LYS 145 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 3dfyG1 LYS 145 HE3 0.02 0.00 -0.10 -0.04 2.99 2.87 3dfyG1 GLU 146 H 0.00 0.45 -0.09 -0.55 8.60 8.41 3dfyG1 GLU 146 HA 0.01 0.03 0.41 -0.75 4.29 3.98 3dfyG1 GLU 146 HB2 -0.01 0.09 0.15 -0.04 2.09 2.28 3dfyG1 GLU 146 HB3 -0.01 -0.01 0.05 -0.04 1.99 1.98 3dfyG1 GLU 146 HG2 -0.01 -0.03 0.05 -0.04 2.34 2.31 3dfyG1 GLU 146 HG3 -0.01 0.30 0.13 -0.04 2.34 2.73 3dfyG1 ALA 147 H 0.01 0.53 -0.21 -0.55 8.40 8.18 3dfyG1 ALA 147 HA 0.05 -0.02 0.30 -0.75 4.34 3.92 3dfyG1 ALA 147 HB3 0.01 0.05 0.04 -0.04 1.41 1.47 3dfyG1 LYS 148 H 0.03 0.52 -0.13 -0.55 8.42 8.28 3dfyG1 LYS 148 HA 0.10 0.14 0.40 -0.75 4.32 4.21 3dfyG1 LYS 148 HB2 0.04 0.02 0.16 -0.04 1.87 2.04 3dfyG1 LYS 148 HB3 0.06 -0.04 0.04 -0.04 1.79 1.81 3dfyG1 LYS 148 HG2 0.01 0.08 0.09 -0.04 1.46 1.60 3dfyG1 LYS 148 HG3 0.01 0.23 0.14 -0.04 1.46 1.80 3dfyG1 LYS 148 HD2 -0.00 -0.05 -0.01 -0.04 1.69 1.58 3dfyG1 LYS 148 HD3 0.01 -0.06 -0.03 -0.04 1.68 1.56 3dfyG1 LYS 148 HE2 0.02 -0.06 -0.00 -0.04 2.99 2.90 3dfyG1 LYS 148 HE3 0.03 -0.00 0.01 -0.04 2.99 2.98 3dfyG1 LYS 149 H 0.06 0.52 -0.22 -0.55 8.42 8.23 3dfyG1 LYS 149 HA 0.07 -0.00 0.41 -0.75 4.32 4.05 3dfyG1 LYS 149 HB2 0.04 0.02 0.13 -0.04 1.87 2.02 3dfyG1 LYS 149 HB3 0.04 0.12 0.19 -0.04 1.79 2.09 3dfyG1 LYS 149 HG2 0.05 -0.00 -0.15 -0.04 1.46 1.32 3dfyG1 LYS 149 HG3 0.04 -0.03 0.04 -0.04 1.46 1.47 3dfyG1 LYS 149 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.64 3dfyG1 LYS 149 HD3 0.02 -0.02 -0.00 -0.04 1.68 1.64 3dfyG1 LYS 149 HE2 0.03 -0.00 -0.01 -0.04 2.99 2.97 3dfyG1 LYS 149 HE3 0.02 -0.04 -0.01 -0.04 2.99 2.92 3dfyG1 ILE 150 H 0.08 0.66 -0.14 -0.55 8.25 8.30 3dfyG1 ILE 150 HA 0.14 -0.03 0.41 -0.75 4.18 3.95 3dfyG1 ILE 150 HB 0.09 0.15 0.11 -0.04 1.89 2.19 3dfyG1 ILE 150 HG12 -0.12 -0.09 -0.06 -0.04 1.49 1.19 3dfyG1 ILE 150 HG13 -0.00 0.18 0.00 -0.04 1.21 1.35 3dfyG1 ILE 150 HG23 -0.01 -0.01 -0.20 -0.04 0.93 0.67 3dfyG1 ILE 150 HD13 -0.07 -0.02 -0.36 -0.04 0.88 0.39 3dfyG1 PHE 151 H 0.27 0.71 -0.04 -0.55 8.34 8.73 3dfyG1 PHE 151 HA 0.11 0.19 0.40 -0.75 4.62 4.56 3dfyG1 PHE 151 HB2 0.07 0.03 0.11 -0.04 3.15 3.32 3dfyG1 PHE 151 HB3 0.05 0.06 0.14 -0.04 3.06 3.27 3dfyG1 PHE 151 HD2 0.05 -0.02 -0.04 -0.04 7.28 7.24 3dfyG1 PHE 151 HE2 0.02 -0.06 -0.16 -0.04 7.38 7.14 3dfyG1 PHE 151 HZ 0.02 0.14 -0.12 -0.04 7.32 7.32 3dfyG1 GLU 152 H 0.18 0.57 -0.22 -0.55 8.60 8.59 3dfyG1 GLU 152 HA 0.02 0.01 0.40 -0.75 4.29 3.97 3dfyG1 GLU 152 HB2 0.09 -0.03 0.12 -0.04 2.09 2.23 3dfyG1 GLU 152 HB3 0.08 0.14 0.19 -0.04 1.99 2.36 3dfyG1 GLU 152 HG2 0.03 0.01 -0.29 -0.04 2.34 2.05 3dfyG1 GLU 152 HG3 0.03 -0.06 0.04 -0.04 2.34 2.31 3dfyG1 GLU 153 H 0.11 0.37 -0.32 -0.55 8.60 8.21 3dfyG1 GLU 153 HA 0.01 0.02 0.50 -0.75 4.29 4.07 3dfyG1 GLU 153 HB2 0.29 0.13 0.19 -0.04 2.09 2.66 3dfyG1 GLU 153 HB3 0.17 -0.11 0.10 -0.04 1.99 2.11 3dfyG1 GLU 153 HG2 0.08 -0.07 0.06 -0.04 2.34 2.37 3dfyG1 GLU 153 HG3 0.08 0.07 0.04 -0.04 2.34 2.49 3dfyG1 GLY 154 H -0.08 0.49 -0.58 -0.55 8.43 7.72 3dfyG1 GLY 154 HA2 -0.21 0.04 0.27 -0.51 4.01 3.60 3dfyG1 GLY 154 HA3 -0.22 0.08 0.82 -0.51 4.01 4.18 3dfyG1 PHE 155 H 0.12 0.27 -0.08 -0.55 8.34 8.10 3dfyG1 PHE 155 HA -0.01 0.02 0.52 -0.75 4.62 4.40 3dfyG1 PHE 155 HB2 0.04 0.08 -0.06 -0.04 3.15 3.17 3dfyG1 PHE 155 HB3 0.04 -0.05 -0.03 -0.04 3.06 2.98 3dfyG1 PHE 155 HD2 0.02 0.18 0.02 -0.04 7.28 7.46 3dfyG1 PHE 155 HE2 0.01 0.02 -0.11 -0.04 7.38 7.26 3dfyG1 PHE 155 HZ -0.00 -0.04 -0.13 -0.04 7.32 7.11 3dfyG1 ARG 156 H 0.12 0.11 0.19 -0.55 8.46 8.33 3dfyG1 ARG 156 HA 0.15 0.26 0.88 -0.75 4.34 4.88 3dfyG1 ARG 156 HB2 0.03 -0.04 0.09 -0.04 1.90 1.94 3dfyG1 ARG 156 HB3 0.05 0.02 0.21 -0.04 1.80 2.05 3dfyG1 ARG 156 HG2 -0.10 0.16 -0.37 -0.04 1.67 1.32 3dfyG1 ARG 156 HG3 -0.04 -0.04 -0.03 -0.04 1.67 1.51 3dfyG1 ARG 156 HD2 0.11 0.06 -0.15 -0.04 3.22 3.20 3dfyG1 ARG 156 HD3 0.01 0.10 -0.05 -0.04 3.22 3.24 3dfyG1 VAL 157 H 0.18 0.19 0.01 -0.55 8.24 8.07 3dfyG1 VAL 157 HA -0.00 0.25 0.81 -0.75 4.13 4.43 3dfyG1 VAL 157 HB 0.17 -0.02 0.03 -0.04 2.12 2.26 3dfyG1 VAL 157 HG13 0.04 -0.04 -0.20 -0.04 0.97 0.73 3dfyG1 VAL 157 HG23 0.23 0.01 -0.15 -0.04 0.95 1.00 3dfyG1 ILE 158 H -0.02 0.75 0.23 -0.55 8.25 8.66 3dfyG1 ILE 158 HA 0.03 0.12 1.14 -0.75 4.18 4.72 3dfyG1 ILE 158 HB 0.23 0.03 0.03 -0.04 1.89 2.14 3dfyG1 ILE 158 HG12 0.13 0.01 -0.24 -0.04 1.49 1.34 3dfyG1 ILE 158 HG13 0.15 -0.09 -0.53 -0.04 1.21 0.70 3dfyG1 ILE 158 HG23 0.06 0.00 -0.21 -0.04 0.93 0.74 3dfyG1 ILE 158 HD13 0.24 0.03 -0.13 -0.04 0.88 0.98 3dfyG1 LYS 159 H -0.02 0.39 0.20 -0.55 8.42 8.44 3dfyG1 LYS 159 HA -0.01 0.26 0.84 -0.75 4.32 4.65 3dfyG1 LYS 159 HB2 -0.03 -0.05 -0.05 -0.04 1.87 1.71 3dfyG1 LYS 159 HB3 -0.03 -0.09 -0.02 -0.04 1.79 1.61 3dfyG1 LYS 159 HG2 -0.03 0.02 -0.28 -0.04 1.46 1.13 3dfyG1 LYS 159 HG3 -0.04 0.02 -0.15 -0.04 1.46 1.24 3dfyG1 LYS 159 HD2 -0.03 -0.04 -0.17 -0.04 1.69 1.41 3dfyG1 LYS 159 HD3 -0.03 -0.03 -0.14 -0.04 1.68 1.45 3dfyG1 LYS 159 HE2 -0.03 -0.03 -0.15 -0.04 2.99 2.73 3dfyG1 LYS 159 HE3 -0.03 0.01 -0.19 -0.04 2.99 2.74 3dfyG1 ILE 160 H 0.00 0.80 0.45 -0.55 8.25 8.95 3dfyG1 ILE 160 HA -0.01 0.21 1.03 -0.75 4.18 4.65 3dfyG1 ILE 160 HB 0.01 -0.08 0.08 -0.04 1.89 1.86 3dfyG1 ILE 160 HG12 0.00 0.03 -0.18 -0.04 1.49 1.30 3dfyG1 ILE 160 HG13 0.05 0.06 -0.28 -0.04 1.21 0.99 3dfyG1 ILE 160 HG23 -0.01 0.01 -0.19 -0.04 0.93 0.71 3dfyG1 ILE 160 HD13 -0.10 0.00 -0.12 -0.04 0.88 0.62 3dfyG1 LYS 161 H -0.03 0.58 0.22 -0.55 8.42 8.64 3dfyG1 LYS 161 HA -0.06 0.13 0.79 -0.75 4.32 4.43 3dfyG1 LYS 161 HB2 -0.04 -0.06 0.09 -0.04 1.87 1.81 3dfyG1 LYS 161 HB3 -0.06 0.04 0.04 -0.04 1.79 1.77 3dfyG1 LYS 161 HG2 -0.04 -0.03 -0.10 -0.04 1.46 1.25 3dfyG1 LYS 161 HG3 -0.04 0.08 -0.12 -0.04 1.46 1.34 3dfyG1 LYS 161 HD2 -0.04 -0.01 -0.11 -0.04 1.69 1.49 3dfyG1 LYS 161 HD3 -0.05 -0.09 -0.02 -0.04 1.68 1.48 3dfyG1 LYS 161 HE2 -0.04 -0.01 -0.04 -0.04 2.99 2.85 3dfyG1 LYS 161 HE3 -0.05 0.05 -0.03 -0.04 2.99 2.91 3dfyG1 VAL 162 H -0.12 0.62 0.26 -0.55 8.24 8.45 3dfyG1 VAL 162 HA -0.06 0.10 0.68 -0.75 4.13 4.09 3dfyG1 VAL 162 HB -0.06 -0.21 0.07 -0.04 2.12 1.88 3dfyG1 VAL 162 HG13 0.01 0.05 -0.39 -0.04 0.97 0.61 3dfyG1 VAL 162 HG23 -0.41 0.02 -0.33 -0.04 0.95 0.19 3dfyG1 GLY 163 H -0.13 0.01 0.05 -0.55 8.43 7.82 3dfyG1 GLY 163 HA2 -1.08 -0.02 0.25 -0.51 4.01 2.66 3dfyG1 GLY 163 HA3 -0.40 0.47 1.01 -0.51 4.01 4.59 3dfyG1 GLU 164 H -0.04 0.04 -0.03 -0.55 8.60 8.03 3dfyG1 GLU 164 HA -0.00 0.33 0.91 -0.75 4.29 4.78 3dfyG1 GLU 164 HB2 -0.01 -0.04 0.00 -0.04 2.09 2.00 3dfyG1 GLU 164 HB3 -0.00 0.04 0.07 -0.04 1.99 2.05 3dfyG1 GLU 164 HG2 -0.04 0.10 -0.10 -0.04 2.34 2.27 3dfyG1 GLU 164 HG3 -0.05 -0.03 -0.19 -0.04 2.34 2.02 3dfyG1 ASN 165 H 0.09 -0.02 -0.13 -0.55 8.53 7.92 3dfyG1 ASN 165 HA 0.08 0.21 0.67 -0.75 4.76 4.97 3dfyG1 ASN 165 HB2 0.04 0.21 -0.20 -0.04 2.88 2.88 3dfyG1 ASN 165 HB3 0.05 -0.06 0.11 -0.04 2.79 2.85 3dfyG1 ASN 165 HD21 0.02 0.05 0.03 -0.04 7.03 7.09 3dfyG1 ASN 165 HD22 0.02 0.11 0.02 -0.04 7.74 7.85 3dfyG1 LEU 166 H 0.15 0.30 -0.00 -0.55 8.37 8.27 3dfyG1 LEU 166 HA 0.18 0.05 0.31 -0.75 4.35 4.14 3dfyG1 LEU 166 HB2 -0.08 0.04 0.09 -0.04 1.64 1.65 3dfyG1 LEU 166 HB3 0.01 -0.03 0.11 -0.04 1.64 1.70 3dfyG1 LEU 166 HG 0.01 0.04 -0.25 -0.04 1.64 1.40 3dfyG1 LEU 166 HD13 -0.16 -0.00 -0.01 -0.04 0.93 0.72 3dfyG1 LEU 166 HD23 -0.07 0.00 -0.01 -0.04 0.89 0.78 3dfyG1 LYS 167 H 0.05 0.09 -0.22 -0.55 8.42 7.79 3dfyG1 LYS 167 HA 0.03 0.13 0.37 -0.75 4.32 4.10 3dfyG1 LYS 167 HB2 0.02 -0.00 0.09 -0.04 1.87 1.94 3dfyG1 LYS 167 HB3 0.03 -0.03 0.04 -0.04 1.79 1.80 3dfyG1 LYS 167 HG2 0.01 0.04 0.03 -0.04 1.46 1.50 3dfyG1 LYS 167 HG3 0.01 0.04 0.00 -0.04 1.46 1.48 3dfyG1 LYS 167 HD2 0.01 -0.03 -0.17 -0.04 1.69 1.46 3dfyG1 LYS 167 HD3 0.01 -0.02 -0.08 -0.04 1.68 1.54 3dfyG1 LYS 167 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 3dfyG1 LYS 167 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 3dfyG1 GLU 168 H 0.05 0.10 -0.09 -0.55 8.60 8.12 3dfyG1 GLU 168 HA 0.03 0.10 0.56 -0.75 4.29 4.22 3dfyG1 GLU 168 HB2 0.04 0.01 0.12 -0.04 2.09 2.22 3dfyG1 GLU 168 HB3 0.03 0.00 0.03 -0.04 1.99 2.01 3dfyG1 GLU 168 HG2 0.01 0.03 0.05 -0.04 2.34 2.39 3dfyG1 GLU 168 HG3 0.02 -0.02 0.03 -0.04 2.34 2.33 3dfyG1 ASP 169 H 0.12 0.73 -0.09 -0.55 8.40 8.61 3dfyG1 ASP 169 HA 0.11 0.04 0.38 -0.75 4.63 4.41 3dfyG1 ASP 169 HB2 0.31 0.14 0.06 -0.04 2.71 3.18 3dfyG1 ASP 169 HB3 0.30 0.04 -0.05 -0.04 2.70 2.95 3dfyG1 ILE 170 H 0.15 0.50 -0.22 -0.55 8.25 8.13 3dfyG1 ILE 170 HA -0.04 0.06 0.40 -0.75 4.18 3.84 3dfyG1 ILE 170 HB 0.01 0.11 0.15 -0.04 1.89 2.12 3dfyG1 ILE 170 HG12 -0.21 0.03 0.05 -0.04 1.49 1.32 3dfyG1 ILE 170 HG13 0.17 0.10 0.09 -0.04 1.21 1.54 3dfyG1 ILE 170 HG23 -0.10 0.00 -0.17 -0.04 0.93 0.62 3dfyG1 ILE 170 HD13 -0.02 -0.03 -0.07 -0.04 0.88 0.72 3dfyG1 GLU 171 H 0.02 0.33 -0.08 -0.55 8.60 8.32 3dfyG1 GLU 171 HA -0.03 0.07 0.40 -0.75 4.29 3.98 3dfyG1 GLU 171 HB2 -0.00 0.04 0.14 -0.04 2.09 2.23 3dfyG1 GLU 171 HB3 0.01 0.00 0.21 -0.04 1.99 2.17 3dfyG1 GLU 171 HG2 -0.01 -0.02 -0.21 -0.04 2.34 2.05 3dfyG1 GLU 171 HG3 -0.02 0.03 0.04 -0.04 2.34 2.35 3dfyG1 ALA 172 H 0.02 0.77 -0.08 -0.55 8.40 8.57 3dfyG1 ALA 172 HA -0.02 -0.03 0.39 -0.75 4.34 3.93 3dfyG1 ALA 172 HB3 0.02 0.01 0.08 -0.04 1.41 1.47 3dfyG1 VAL 173 H 0.01 0.52 -0.21 -0.55 8.24 8.01 3dfyG1 VAL 173 HA -0.11 -0.01 0.31 -0.75 4.13 3.57 3dfyG1 VAL 173 HB -0.08 0.13 0.12 -0.04 2.12 2.25 3dfyG1 VAL 173 HG13 -0.22 -0.00 -0.21 -0.04 0.97 0.50 3dfyG1 VAL 173 HG23 0.17 0.02 -0.03 -0.04 0.95 1.07 3dfyG1 GLU 174 H -0.08 0.47 -0.18 -0.55 8.60 8.26 3dfyG1 GLU 174 HA -0.13 0.08 0.43 -0.75 4.29 3.91 3dfyG1 GLU 174 HB2 -0.09 0.03 0.10 -0.04 2.09 2.10 3dfyG1 GLU 174 HB3 -0.06 0.02 0.16 -0.04 1.99 2.06 3dfyG1 GLU 174 HG2 -0.07 -0.03 -0.17 -0.04 2.34 2.03 3dfyG1 GLU 174 HG3 -0.08 0.06 0.05 -0.04 2.34 2.33 3dfyG1 GLU 175 H -0.06 0.65 -0.02 -0.55 8.60 8.63 3dfyG1 GLU 175 HA -0.06 0.01 0.38 -0.75 4.29 3.87 3dfyG1 GLU 175 HB2 -0.04 0.07 0.13 -0.04 2.09 2.21 3dfyG1 GLU 175 HB3 -0.04 -0.06 -0.00 -0.04 1.99 1.85 3dfyG1 GLU 175 HG2 -0.03 0.22 0.06 -0.04 2.34 2.55 3dfyG1 GLU 175 HG3 -0.03 -0.12 -0.04 -0.04 2.34 2.11 3dfyG1 ILE 176 H -0.09 0.69 -0.14 -0.55 8.25 8.15 3dfyG1 ILE 176 HA -0.07 -0.02 0.35 -0.75 4.18 3.69 3dfyG1 ILE 176 HB -0.17 0.08 0.02 -0.04 1.89 1.79 3dfyG1 ILE 176 HG12 -0.04 -0.07 -0.19 -0.04 1.49 1.15 3dfyG1 ILE 176 HG13 -0.06 0.22 -0.01 -0.04 1.21 1.33 3dfyG1 ILE 176 HG23 -0.05 -0.02 -0.18 -0.04 0.93 0.64 3dfyG1 ILE 176 HD13 -0.04 -0.04 -0.17 -0.04 0.88 0.59 3dfyG1 ALA 177 H -0.21 0.46 -0.34 -0.55 8.40 7.76 3dfyG1 ALA 177 HA -0.23 0.02 0.30 -0.75 4.34 3.69 3dfyG1 ALA 177 HB3 -0.23 0.04 0.09 -0.04 1.41 1.27 3dfyG1 LYS 178 H -0.09 0.45 -0.12 -0.55 8.42 8.10 3dfyG1 LYS 178 HA -0.06 0.01 0.36 -0.75 4.32 3.88 3dfyG1 LYS 178 HB2 -0.06 0.12 0.14 -0.04 1.87 2.03 3dfyG1 LYS 178 HB3 -0.04 -0.07 0.02 -0.04 1.79 1.66 3dfyG1 LYS 178 HG2 -0.05 -0.03 0.04 -0.04 1.46 1.38 3dfyG1 LYS 178 HG3 -0.06 0.20 0.08 -0.04 1.46 1.64 3dfyG1 LYS 178 HD2 -0.05 -0.04 -0.02 -0.04 1.69 1.54 3dfyG1 LYS 178 HD3 -0.04 -0.05 -0.00 -0.04 1.68 1.55 3dfyG1 LYS 178 HE2 -0.04 0.01 -0.02 -0.04 2.99 2.90 3dfyG1 LYS 178 HE3 -0.05 0.03 -0.10 -0.04 2.99 2.83 3dfyG1 VAL 179 H -0.08 0.34 -0.32 -0.55 8.24 7.62 3dfyG1 VAL 179 HA -0.09 0.12 0.73 -0.75 4.13 4.14 3dfyG1 VAL 179 HB -0.05 -0.05 0.16 -0.04 2.12 2.14 3dfyG1 VAL 179 HG13 -0.04 -0.01 -0.01 -0.04 0.97 0.87 3dfyG1 VAL 179 HG23 -0.06 0.04 -0.04 -0.04 0.95 0.86 3dfyG1 THR 180 H -0.17 0.48 -0.43 -0.55 8.28 7.62 3dfyG1 THR 180 HA -1.26 0.19 0.82 -0.75 4.39 3.38 3dfyG1 THR 180 HB -0.27 -0.07 0.10 -0.04 4.32 4.03 3dfyG1 THR 180 HG23 -0.09 -0.03 -0.28 -0.04 1.22 0.78 3dfyG1 ARG 181 H -0.25 0.15 -0.12 -0.55 8.46 7.69 3dfyG1 ARG 181 HA -0.02 0.02 0.48 -0.75 4.34 4.07 3dfyG1 ARG 181 HB2 -0.02 -0.03 0.11 -0.04 1.90 1.92 3dfyG1 ARG 181 HB3 0.00 -0.04 0.06 -0.04 1.80 1.78 3dfyG1 ARG 181 HG2 -0.04 0.09 0.07 -0.04 1.67 1.75 3dfyG1 ARG 181 HG3 -0.07 0.18 0.12 -0.04 1.67 1.86 3dfyG1 ARG 181 HD2 -0.02 0.00 0.08 -0.04 3.22 3.23 3dfyG1 ARG 181 HD3 -0.01 -0.06 0.05 -0.04 3.22 3.16 3dfyG1 GLY 182 H 0.03 0.15 0.26 -0.55 8.43 8.32 3dfyG1 GLY 182 HA2 0.07 -0.05 0.35 -0.51 4.01 3.87 3dfyG1 GLY 182 HA3 0.19 0.18 0.85 -0.51 4.01 4.71 3dfyG1 ALA 183 H -0.00 0.41 0.13 -0.55 8.40 8.39 3dfyG1 ALA 183 HA 0.03 0.25 0.96 -0.75 4.34 4.82 3dfyG1 ALA 183 HB3 0.10 0.00 -0.05 -0.04 1.41 1.42 3dfyG1 LYS 184 H -0.15 0.71 0.41 -0.55 8.42 8.84 3dfyG1 LYS 184 HA -0.40 0.16 0.83 -0.75 4.32 4.16 3dfyG1 LYS 184 HB2 -0.01 -0.01 0.19 -0.04 1.87 2.01 3dfyG1 LYS 184 HB3 -0.10 -0.09 0.07 -0.04 1.79 1.63 3dfyG1 LYS 184 HG2 -0.01 0.01 0.00 -0.04 1.46 1.42 3dfyG1 LYS 184 HG3 -0.01 0.09 -0.03 -0.04 1.46 1.47 3dfyG1 LYS 184 HD2 0.21 0.00 0.02 -0.04 1.69 1.88 3dfyG1 LYS 184 HD3 0.29 -0.05 0.00 -0.04 1.68 1.88 3dfyG1 LYS 184 HE2 0.07 0.04 -0.00 -0.04 2.99 3.06 3dfyG1 LYS 184 HE3 0.11 -0.01 -0.00 -0.04 2.99 3.05 3dfyG1 TYR 185 H -0.20 0.19 0.24 -0.55 8.29 7.98 3dfyG1 TYR 185 HA -0.09 0.28 1.18 -0.75 4.56 5.17 3dfyG1 TYR 185 HB2 -0.14 -0.01 0.10 -0.04 3.06 2.97 3dfyG1 TYR 185 HB3 -0.09 -0.00 -0.01 -0.04 2.98 2.84 3dfyG1 TYR 185 HD2 -0.07 0.13 -0.01 -0.04 7.15 7.16 3dfyG1 TYR 185 HE2 -0.06 -0.01 -0.07 -0.04 6.85 6.67 3dfyG1 ILE 186 H 0.00 0.60 0.23 -0.55 8.25 8.53 3dfyG1 ILE 186 HA -0.14 0.17 0.96 -0.75 4.18 4.41 3dfyG1 ILE 186 HB -0.10 -0.07 -0.01 -0.04 1.89 1.67 3dfyG1 ILE 186 HG12 -0.47 0.05 -0.13 -0.04 1.49 0.89 3dfyG1 ILE 186 HG13 -0.40 -0.00 -0.42 -0.04 1.21 0.35 3dfyG1 ILE 186 HG23 -0.10 -0.01 -0.27 -0.04 0.93 0.51 3dfyG1 ILE 186 HD13 -0.26 -0.01 -0.22 -0.04 0.88 0.34 3dfyG1 VAL 187 H 0.01 0.60 0.27 -0.55 8.24 8.58 3dfyG1 VAL 187 HA 0.01 0.33 1.10 -0.75 4.13 4.81 3dfyG1 VAL 187 HB 0.11 -0.02 0.11 -0.04 2.12 2.28 3dfyG1 VAL 187 HG13 -0.03 -0.00 -0.23 -0.04 0.97 0.67 3dfyG1 VAL 187 HG23 0.07 0.01 -0.17 -0.04 0.95 0.82 3dfyG1 ASP 188 H -0.02 0.58 0.17 -0.55 8.40 8.59 3dfyG1 ASP 188 HA -0.02 0.14 0.91 -0.75 4.63 4.90 3dfyG1 ASP 188 HB2 -0.03 0.02 -0.11 -0.04 2.71 2.54 3dfyG1 ASP 188 HB3 -0.05 0.01 0.10 -0.04 2.70 2.72 3dfyG1 ALA 189 H -0.08 0.58 0.07 -0.55 8.40 8.42 3dfyG1 ALA 189 HA -0.30 0.13 0.37 -0.75 4.34 3.79 3dfyG1 ALA 189 HB3 -0.38 -0.01 -0.00 -0.04 1.41 0.98 3dfyG1 ASN 190 H -0.11 0.01 -0.35 -0.55 8.53 7.53 3dfyG1 ASN 190 HA -0.08 -0.06 0.28 -0.75 4.76 4.14 3dfyG1 ASN 190 HB2 -0.11 0.15 -0.15 -0.04 2.88 2.73 3dfyG1 ASN 190 HB3 -0.07 -0.02 0.14 -0.04 2.79 2.79 3dfyG1 ASN 190 HD21 -0.04 -0.01 -0.04 -0.04 7.03 6.89 3dfyG1 ASN 190 HD22 -0.05 -0.02 -0.02 -0.04 7.74 7.61 3dfyG1 MET 191 H -0.11 0.64 -0.11 -0.55 8.47 8.34 3dfyG1 MET 191 HA -0.08 0.04 -0.31 -0.75 4.52 3.42 3dfyG1 MET 191 HB2 -0.06 0.17 -0.11 -0.04 2.15 2.11 3dfyG1 MET 191 HB3 -0.04 -0.18 -0.16 -0.04 2.03 1.61 3dfyG1 MET 191 HG2 -0.05 0.23 -0.06 -0.04 2.63 2.71 3dfyG1 MET 191 HG3 -0.06 -0.14 -0.36 -0.04 2.56 1.95 3dfyG1 MET 191 HE3 -0.05 0.02 -0.09 -0.04 2.10 1.95 3dfyG1 GLY 192 H -0.23 0.52 -0.38 -0.55 8.43 7.79 3dfyG1 GLY 192 HA2 -0.08 0.03 0.51 -0.51 4.01 3.97 3dfyG1 GLY 192 HA3 -0.21 0.07 0.39 -0.51 4.01 3.75 3dfyG1 TYR 193 H -0.08 0.42 -0.01 -0.55 8.29 8.07 3dfyG1 TYR 193 HA 0.00 0.15 0.97 -0.75 4.56 4.93 3dfyG1 TYR 193 HB2 0.01 0.10 -0.02 -0.04 3.06 3.12 3dfyG1 TYR 193 HB3 0.05 -0.13 -0.02 -0.04 2.98 2.83 3dfyG1 TYR 193 HD2 0.03 0.09 -0.12 -0.04 7.15 7.11 3dfyG1 TYR 193 HE2 -0.33 -0.06 -0.17 -0.04 6.85 6.25 3dfyG1 THR 194 H 0.13 0.03 0.19 -0.55 8.28 8.07 3dfyG1 THR 194 HA 0.04 0.19 0.60 -0.75 4.39 4.47 3dfyG1 THR 194 HB 0.01 0.00 0.18 -0.04 4.32 4.47 3dfyG1 THR 194 HG23 0.03 0.06 0.07 -0.04 1.22 1.34 3dfyG1 GLN 195 H 0.00 0.19 0.15 -0.55 8.47 8.27 3dfyG1 GLN 195 HA 0.12 0.13 0.31 -0.75 4.36 4.17 3dfyG1 GLN 195 HB2 -0.16 -0.02 0.11 -0.04 2.15 2.04 3dfyG1 GLN 195 HB3 0.01 0.13 0.03 -0.04 2.02 2.15 3dfyG1 GLN 195 HG2 0.03 0.00 0.09 -0.04 2.40 2.48 3dfyG1 GLN 195 HG3 -0.04 -0.07 0.15 -0.04 2.39 2.40 3dfyG1 GLN 195 HE21 -0.10 0.07 -0.04 -0.04 6.97 6.86 3dfyG1 GLN 195 HE22 -0.04 -0.06 0.04 -0.04 7.69 7.58 3dfyG1 LYS 196 H -0.00 0.08 -0.11 -0.55 8.42 7.83 3dfyG1 LYS 196 HA 0.13 0.19 0.47 -0.75 4.32 4.35 3dfyG1 LYS 196 HB2 -0.00 -0.05 0.04 -0.04 1.87 1.82 3dfyG1 LYS 196 HB3 0.02 0.08 0.01 -0.04 1.79 1.86 3dfyG1 LYS 196 HG2 -0.08 -0.08 0.04 -0.04 1.46 1.29 3dfyG1 LYS 196 HG3 -0.03 0.07 0.01 -0.04 1.46 1.47 3dfyG1 LYS 196 HD2 0.07 0.06 -0.00 -0.04 1.69 1.77 3dfyG1 LYS 196 HD3 0.16 -0.02 -0.12 -0.04 1.68 1.65 3dfyG1 LYS 196 HE2 0.13 0.08 -0.04 -0.04 2.99 3.12 3dfyG1 LYS 196 HE3 -0.37 -0.05 -0.03 -0.04 2.99 2.50 3dfyG1 GLU 197 H 0.02 0.02 -0.25 -0.55 8.60 7.85 3dfyG1 GLU 197 HA -0.06 0.11 0.48 -0.75 4.29 4.06 3dfyG1 GLU 197 HB2 -0.02 -0.05 0.15 -0.04 2.09 2.13 3dfyG1 GLU 197 HB3 -0.24 0.00 0.05 -0.04 1.99 1.76 3dfyG1 GLU 197 HG2 -0.02 0.07 0.04 -0.04 2.34 2.38 3dfyG1 GLU 197 HG3 0.01 -0.07 0.07 -0.04 2.34 2.31 3dfyG1 ALA 198 H 0.09 0.59 -0.26 -0.55 8.40 8.27 3dfyG1 ALA 198 HA 0.21 -0.02 0.32 -0.75 4.34 4.10 3dfyG1 ALA 198 HB3 0.21 0.05 -0.06 -0.04 1.41 1.58 3dfyG1 VAL 199 H 0.16 0.33 -0.27 -0.55 8.24 7.91 3dfyG1 VAL 199 HA 0.19 0.12 0.43 -0.75 4.13 4.11 3dfyG1 VAL 199 HB 0.09 0.01 0.12 -0.04 2.12 2.31 3dfyG1 VAL 199 HG13 -0.05 0.02 -0.14 -0.04 0.97 0.76 3dfyG1 VAL 199 HG23 0.20 0.08 0.01 -0.04 0.95 1.19 3dfyG1 GLU 200 H 0.04 0.44 -0.16 -0.55 8.60 8.39 3dfyG1 GLU 200 HA -0.00 0.05 0.38 -0.75 4.29 3.96 3dfyG1 GLU 200 HB2 -0.00 0.05 0.13 -0.04 2.09 2.23 3dfyG1 GLU 200 HB3 -0.02 0.03 0.16 -0.04 1.99 2.11 3dfyG1 GLU 200 HG2 -0.02 -0.04 -0.02 -0.04 2.34 2.22 3dfyG1 GLU 200 HG3 -0.02 -0.02 -0.21 -0.04 2.34 2.04 3dfyG1 PHE 201 H 0.10 0.52 -0.25 -0.55 8.34 8.16 3dfyG1 PHE 201 HA -0.07 -0.03 0.38 -0.75 4.62 4.16 3dfyG1 PHE 201 HB2 -0.29 -0.07 0.07 -0.04 3.15 2.82 3dfyG1 PHE 201 HB3 0.03 0.19 0.11 -0.04 3.06 3.35 3dfyG1 PHE 201 HD2 -0.19 0.02 -0.13 -0.04 7.28 6.93 3dfyG1 PHE 201 HE2 -0.13 0.01 -0.28 -0.04 7.38 6.95 3dfyG1 PHE 201 HZ -0.05 0.04 -0.15 -0.04 7.32 7.12 3dfyG1 ALA 202 H 0.22 0.41 -0.16 -0.55 8.40 8.32 3dfyG1 ALA 202 HA 0.03 -0.01 0.37 -0.75 4.34 3.97 3dfyG1 ALA 202 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 3dfyG1 ARG 203 H -0.02 0.54 -0.13 -0.55 8.46 8.29 3dfyG1 ARG 203 HA -0.06 0.08 0.47 -0.75 4.34 4.07 3dfyG1 ARG 203 HB2 -0.02 -0.00 0.16 -0.04 1.90 1.99 3dfyG1 ARG 203 HB3 -0.02 -0.04 -0.01 -0.04 1.80 1.69 3dfyG1 ARG 203 HG2 -0.09 0.03 0.04 -0.04 1.67 1.62 3dfyG1 ARG 203 HG3 -0.06 0.11 0.02 -0.04 1.67 1.71 3dfyG1 ARG 203 HD2 -0.03 -0.09 -0.10 -0.04 3.22 2.95 3dfyG1 ARG 203 HD3 -0.03 -0.04 -0.02 -0.04 3.22 3.09 3dfyG1 ALA 204 H -0.07 0.69 -0.02 -0.55 8.40 8.46 3dfyG1 ALA 204 HA -0.04 -0.00 0.39 -0.75 4.34 3.93 3dfyG1 ALA 204 HB3 -0.11 -0.01 0.10 -0.04 1.41 1.36 3dfyG1 VAL 205 H -0.24 0.57 -0.11 -0.55 8.24 7.91 3dfyG1 VAL 205 HA -0.15 -0.01 0.35 -0.75 4.13 3.56 3dfyG1 VAL 205 HB -0.08 0.11 0.07 -0.04 2.12 2.17 3dfyG1 VAL 205 HG13 -0.16 0.02 -0.23 -0.04 0.97 0.56 3dfyG1 VAL 205 HG23 -0.78 0.02 -0.01 -0.04 0.95 0.14 3dfyG1 TYR 206 H 0.16 0.48 -0.26 -0.55 8.29 8.13 3dfyG1 TYR 206 HA 0.21 0.16 0.45 -0.75 4.56 4.63 3dfyG1 TYR 206 HB2 -0.24 0.03 0.17 -0.04 3.06 2.97 3dfyG1 TYR 206 HB3 -0.10 0.12 0.23 -0.04 2.98 3.19 3dfyG1 TYR 206 HD2 -0.03 0.02 -0.05 -0.04 7.15 7.05 3dfyG1 TYR 206 HE2 -0.02 -0.02 -0.02 -0.04 6.85 6.75 3dfyG1 GLN 207 H 0.05 0.53 -0.11 -0.55 8.47 8.39 3dfyG1 GLN 207 HA -0.11 0.04 0.49 -0.75 4.36 4.02 3dfyG1 GLN 207 HB2 -0.01 0.11 0.14 -0.04 2.15 2.34 3dfyG1 GLN 207 HB3 -0.02 -0.08 0.09 -0.04 2.02 1.97 3dfyG1 GLN 207 HG2 0.09 0.16 0.05 -0.04 2.40 2.66 3dfyG1 GLN 207 HG3 0.02 -0.10 -0.00 -0.04 2.39 2.27 3dfyG1 GLN 207 HE21 0.13 -0.02 -0.01 -0.04 6.97 7.03 3dfyG1 GLN 207 HE22 0.29 0.03 -0.04 -0.04 7.69 7.94 3dfyG1 LYS 208 H -0.07 0.37 -0.54 -0.55 8.42 7.63 3dfyG1 LYS 208 HA -0.07 0.10 0.69 -0.75 4.32 4.28 3dfyG1 LYS 208 HB2 -0.08 0.15 0.11 -0.04 1.87 2.01 3dfyG1 LYS 208 HB3 -0.07 -0.06 0.16 -0.04 1.79 1.77 3dfyG1 LYS 208 HG2 -0.06 -0.04 -0.04 -0.04 1.46 1.29 3dfyG1 LYS 208 HG3 -0.06 0.20 -0.02 -0.04 1.46 1.53 3dfyG1 LYS 208 HD2 -0.09 -0.00 -0.05 -0.04 1.69 1.50 3dfyG1 LYS 208 HD3 -0.07 -0.05 -0.00 -0.04 1.68 1.52 3dfyG1 LYS 208 HE2 -0.06 0.00 -0.11 -0.04 2.99 2.78 3dfyG1 LYS 208 HE3 -0.06 -0.09 -0.10 -0.04 2.99 2.70 3dfyG1 GLY 209 H -0.17 0.42 -0.42 -0.55 8.43 7.71 3dfyG1 GLY 209 HA2 -0.16 0.04 0.27 -0.51 4.01 3.65 3dfyG1 GLY 209 HA3 -0.08 0.01 0.41 -0.51 4.01 3.85 3dfyG1 ILE 210 H -0.05 0.29 -0.18 -0.55 8.25 7.77 3dfyG1 ILE 210 HA -0.01 0.15 0.80 -0.75 4.18 4.36 3dfyG1 ILE 210 HB -0.09 0.03 -0.05 -0.04 1.89 1.74 3dfyG1 ILE 210 HG12 -0.09 0.02 -0.10 -0.04 1.49 1.28 3dfyG1 ILE 210 HG13 -0.08 0.10 -0.29 -0.04 1.21 0.90 3dfyG1 ILE 210 HG23 -0.18 -0.02 -0.22 -0.04 0.93 0.48 3dfyG1 ILE 210 HD13 -0.15 -0.01 -0.08 -0.04 0.88 0.60 3dfyG1 ASP 211 H 0.04 0.20 0.14 -0.55 8.40 8.23 3dfyG1 ASP 211 HA -0.01 0.20 0.91 -0.75 4.63 4.97 3dfyG1 ASP 211 HB2 0.10 0.05 -0.07 -0.04 2.71 2.76 3dfyG1 ASP 211 HB3 0.05 -0.02 0.08 -0.04 2.70 2.77 3dfyG1 ILE 212 H -1.21 0.26 0.06 -0.55 8.25 6.82 3dfyG1 ILE 212 HA -0.20 0.13 0.87 -0.75 4.18 4.22 3dfyG1 ILE 212 HB -1.22 0.02 0.02 -0.04 1.89 0.67 3dfyG1 ILE 212 HG12 -0.28 0.02 -0.22 -0.04 1.49 0.97 3dfyG1 ILE 212 HG13 -0.81 0.03 -0.41 -0.04 1.21 -0.02 3dfyG1 ILE 212 HG23 -0.12 -0.05 -0.31 -0.04 0.93 0.41 3dfyG1 ILE 212 HD13 -0.22 -0.02 -0.13 -0.04 0.88 0.47 3dfyG1 ALA 213 H -0.15 0.42 0.27 -0.55 8.40 8.39 3dfyG1 ALA 213 HA 0.01 0.12 0.47 -0.75 4.34 4.19 3dfyG1 ALA 213 HB3 -0.25 -0.01 0.03 -0.04 1.41 1.14 3dfyG1 VAL 214 H -0.20 0.23 0.03 -0.55 8.24 7.76 3dfyG1 VAL 214 HA -0.14 0.32 0.66 -0.75 4.13 4.21 3dfyG1 VAL 214 HB -0.31 -0.13 -0.05 -0.04 2.12 1.58 3dfyG1 VAL 214 HG13 -0.28 -0.03 -0.38 -0.04 0.97 0.25 3dfyG1 VAL 214 HG23 -0.68 0.01 -0.38 -0.04 0.95 -0.14 3dfyG1 TYR 215 H 0.16 0.87 0.12 -0.55 8.29 8.89 3dfyG1 TYR 215 HA 0.03 0.12 0.80 -0.75 4.56 4.76 3dfyG1 TYR 215 HB2 0.21 0.03 -0.07 -0.04 3.06 3.19 3dfyG1 TYR 215 HB3 0.14 0.11 0.10 -0.04 2.98 3.30 3dfyG1 TYR 215 HD2 0.14 0.12 -0.05 -0.04 7.15 7.32 3dfyG1 TYR 215 HE2 0.08 0.01 -0.09 -0.04 6.85 6.80 3dfyG1 GLU 216 H 0.11 0.79 0.24 -0.55 8.60 9.19 3dfyG1 GLU 216 HA -0.03 0.08 0.71 -0.75 4.29 4.29 3dfyG1 GLU 216 HB2 -0.03 0.07 -0.15 -0.04 2.09 1.94 3dfyG1 GLU 216 HB3 -0.02 -0.12 0.09 -0.04 1.99 1.90 3dfyG1 GLU 216 HG2 -0.03 -0.07 -0.24 -0.04 2.34 1.95 3dfyG1 GLU 216 HG3 -0.02 0.02 -0.23 -0.04 2.34 2.07 3dfyG1 GLN 217 H -0.06 0.79 0.32 -0.55 8.47 8.97 3dfyG1 GLN 217 HA -0.08 0.13 0.45 -0.75 4.36 4.11 3dfyG1 GLN 217 HB2 -0.04 -0.17 0.17 -0.04 2.15 2.07 3dfyG1 GLN 217 HB3 -0.06 -0.05 0.03 -0.04 2.02 1.90 3dfyG1 GLN 217 HG2 -0.04 -0.09 0.06 -0.04 2.40 2.29 3dfyG1 GLN 217 HG3 -0.06 0.29 0.01 -0.04 2.39 2.59 3dfyG1 GLN 217 HE21 -0.01 0.06 -0.15 -0.04 6.97 6.83 3dfyG1 GLN 217 HE22 -0.03 0.49 -0.29 -0.04 7.69 7.82 3dfyG1 PRO 218 HA -0.16 -0.02 0.47 -0.51 4.44 4.22 3dfyG1 PRO 218 HB2 0.02 -0.01 -0.09 -0.04 2.28 2.16 3dfyG1 PRO 218 HB3 -0.46 0.05 -0.02 -0.04 2.02 1.55 3dfyG1 PRO 218 HG2 -0.13 -0.01 -0.04 -0.04 2.03 1.81 3dfyG1 PRO 218 HG3 -0.48 0.14 -0.07 -0.04 2.03 1.59 3dfyG1 PRO 218 HD2 -0.20 0.11 0.08 -0.04 3.68 3.63 3dfyG1 PRO 218 HD3 -0.55 0.18 -0.40 -0.04 3.65 2.84 3dfyG1 VAL 219 H -0.05 0.08 -0.26 -0.55 8.24 7.46 3dfyG1 VAL 219 HA 0.00 0.50 0.92 -0.75 4.13 4.80 3dfyG1 VAL 219 HB 0.01 -0.13 0.13 -0.04 2.12 2.09 3dfyG1 VAL 219 HG13 0.05 0.02 -0.36 -0.04 0.97 0.65 3dfyG1 VAL 219 HG23 0.01 0.02 -0.17 -0.04 0.95 0.77 3dfyG1 ARG 220 H -0.01 0.12 0.14 -0.55 8.46 8.16 3dfyG1 ARG 220 HA -0.03 0.13 0.44 -0.75 4.34 4.13 3dfyG1 ARG 220 HB2 -0.01 -0.06 0.13 -0.04 1.90 1.91 3dfyG1 ARG 220 HB3 -0.02 -0.07 0.09 -0.04 1.80 1.76 3dfyG1 ARG 220 HG2 -0.02 0.09 0.09 -0.04 1.67 1.78 3dfyG1 ARG 220 HG3 -0.01 0.10 0.11 -0.04 1.67 1.83 3dfyG1 ARG 220 HD2 -0.01 -0.06 0.05 -0.04 3.22 3.15 3dfyG1 ARG 220 HD3 -0.02 -0.00 0.04 -0.04 3.22 3.20 3dfyG1 ARG 221 H -0.03 0.20 0.15 -0.55 8.46 8.23 3dfyG1 ARG 221 HA -0.02 0.02 0.26 -0.75 4.34 3.84 3dfyG1 ARG 221 HB2 -0.02 0.14 -0.14 -0.04 1.90 1.84 3dfyG1 ARG 221 HB3 -0.03 -0.02 0.03 -0.04 1.80 1.74 3dfyG1 ARG 221 HG2 -0.03 -0.20 0.11 -0.04 1.67 1.52 3dfyG1 ARG 221 HG3 -0.02 0.06 -0.10 -0.04 1.67 1.57 3dfyG1 ARG 221 HD2 -0.04 -0.02 0.05 -0.04 3.22 3.17 3dfyG1 ARG 221 HD3 -0.04 0.03 0.03 -0.04 3.22 3.19 3dfyG1 GLU 222 H -0.02 0.06 -0.21 -0.55 8.60 7.89 3dfyG1 GLU 222 HA -0.01 0.19 0.56 -0.75 4.29 4.28 3dfyG1 GLU 222 HB2 -0.01 -0.03 0.01 -0.04 2.09 2.02 3dfyG1 GLU 222 HB3 -0.01 0.03 0.10 -0.04 1.99 2.07 3dfyG1 GLU 222 HG2 -0.02 -0.06 0.01 -0.04 2.34 2.23 3dfyG1 GLU 222 HG3 -0.02 0.04 0.02 -0.04 2.34 2.34 3dfyG1 ASP 223 H -0.01 0.36 -0.47 -0.55 8.40 7.73 3dfyG1 ASP 223 HA -0.00 0.13 0.63 -0.75 4.63 4.64 3dfyG1 ASP 223 HB2 -0.01 -0.01 0.06 -0.04 2.71 2.71 3dfyG1 ASP 223 HB3 0.00 0.13 0.15 -0.04 2.70 2.95 3dfyG1 ILE 224 H 0.01 0.50 0.00 -0.55 8.25 8.22 3dfyG1 ILE 224 HA 0.02 0.07 0.32 -0.75 4.18 3.84 3dfyG1 ILE 224 HB 0.02 -0.00 0.07 -0.04 1.89 1.94 3dfyG1 ILE 224 HG12 0.01 0.12 0.06 -0.04 1.49 1.64 3dfyG1 ILE 224 HG13 0.01 0.04 0.02 -0.04 1.21 1.24 3dfyG1 ILE 224 HG23 0.03 0.02 -0.07 -0.04 0.93 0.87 3dfyG1 ILE 224 HD13 0.01 -0.00 -0.05 -0.04 0.88 0.80 3dfyG1 GLU 225 H 0.02 0.12 -0.08 -0.55 8.60 8.10 3dfyG1 GLU 225 HA 0.05 0.21 0.44 -0.75 4.29 4.24 3dfyG1 GLU 225 HB2 0.01 -0.07 0.07 -0.04 2.09 2.05 3dfyG1 GLU 225 HB3 0.03 0.04 -0.02 -0.04 1.99 2.00 3dfyG1 GLU 225 HG2 0.01 -0.03 0.05 -0.04 2.34 2.33 3dfyG1 GLU 225 HG3 0.01 0.03 0.03 -0.04 2.34 2.37 3dfyG1 GLY 226 H 0.03 0.07 -0.41 -0.55 8.43 7.58 3dfyG1 GLY 226 HA2 0.08 0.04 0.44 -0.51 4.01 4.05 3dfyG1 GLY 226 HA3 0.04 0.00 0.29 -0.51 4.01 3.83 3dfyG1 LEU 227 H 0.05 0.47 -0.10 -0.55 8.37 8.24 3dfyG1 LEU 227 HA 0.05 -0.07 0.38 -0.75 4.35 3.96 3dfyG1 LEU 227 HB2 0.04 0.16 0.12 -0.04 1.64 1.93 3dfyG1 LEU 227 HB3 0.04 0.11 -0.13 -0.04 1.64 1.62 3dfyG1 LEU 227 HG 0.01 0.03 -0.06 -0.04 1.64 1.58 3dfyG1 LEU 227 HD13 0.02 -0.03 -0.10 -0.04 0.93 0.77 3dfyG1 LEU 227 HD23 -0.02 -0.04 -0.05 -0.04 0.89 0.75 3dfyG1 LYS 228 H 0.09 0.34 -0.24 -0.55 8.42 8.06 3dfyG1 LYS 228 HA 0.09 0.33 0.59 -0.75 4.32 4.58 3dfyG1 LYS 228 HB2 0.07 -0.03 0.10 -0.04 1.87 1.97 3dfyG1 LYS 228 HB3 0.09 -0.03 0.16 -0.04 1.79 1.97 3dfyG1 LYS 228 HG2 0.09 -0.09 -0.09 -0.04 1.46 1.33 3dfyG1 LYS 228 HG3 0.09 0.33 0.05 -0.04 1.46 1.88 3dfyG1 LYS 228 HD2 0.04 -0.07 -0.02 -0.04 1.69 1.60 3dfyG1 LYS 228 HD3 0.03 -0.14 -0.02 -0.04 1.68 1.52 3dfyG1 LYS 228 HE2 0.05 0.45 0.07 -0.04 2.99 3.52 3dfyG1 LYS 228 HE3 0.02 -0.13 0.01 -0.04 2.99 2.85 3dfyG1 PHE 229 H 0.24 0.50 -0.09 -0.55 8.34 8.43 3dfyG1 PHE 229 HA 0.08 0.05 0.45 -0.75 4.62 4.45 3dfyG1 PHE 229 HB2 0.05 0.03 0.15 -0.04 3.15 3.34 3dfyG1 PHE 229 HB3 0.07 0.03 0.22 -0.04 3.06 3.34 3dfyG1 PHE 229 HD2 0.08 0.03 -0.10 -0.04 7.28 7.25 3dfyG1 PHE 229 HE2 0.06 -0.01 -0.09 -0.04 7.38 7.30 3dfyG1 PHE 229 HZ -0.04 -0.00 -0.04 -0.04 7.32 7.20 3dfyG1 VAL 230 H 0.26 0.64 -0.04 -0.55 8.24 8.55 3dfyG1 VAL 230 HA 0.18 -0.04 0.35 -0.75 4.13 3.87 3dfyG1 VAL 230 HB 0.08 0.11 0.11 -0.04 2.12 2.38 3dfyG1 VAL 230 HG13 0.13 -0.02 -0.17 -0.04 0.97 0.87 3dfyG1 VAL 230 HG23 0.19 0.04 0.00 -0.04 0.95 1.14 3dfyG1 ARG 231 H 0.10 0.65 -0.13 -0.55 8.46 8.53 3dfyG1 ARG 231 HA 0.07 -0.06 0.43 -0.75 4.34 4.02 3dfyG1 ARG 231 HB2 0.07 0.01 0.25 -0.04 1.90 2.19 3dfyG1 ARG 231 HB3 0.09 0.16 0.27 -0.04 1.80 2.28 3dfyG1 ARG 231 HG2 0.02 0.04 -0.29 -0.04 1.67 1.39 3dfyG1 ARG 231 HG3 0.05 -0.20 -0.01 -0.04 1.67 1.47 3dfyG1 ARG 231 HD2 0.07 0.15 -0.72 -0.04 3.22 2.68 3dfyG1 ARG 231 HD3 0.08 0.11 -0.09 -0.04 3.22 3.28 3dfyG1 PHE 232 H 0.11 0.46 -0.24 -0.55 8.34 8.12 3dfyG1 PHE 232 HA -0.14 0.05 0.39 -0.75 4.62 4.17 3dfyG1 PHE 232 HB2 -0.18 0.14 0.19 -0.04 3.15 3.26 3dfyG1 PHE 232 HB3 -0.52 -0.04 0.07 -0.04 3.06 2.53 3dfyG1 PHE 232 HD2 -0.30 0.03 -0.05 -0.04 7.28 6.92 3dfyG1 PHE 232 HE2 -0.11 -0.03 -0.00 -0.04 7.38 7.20 3dfyG1 PHE 232 HZ -0.07 -0.04 0.00 -0.04 7.32 7.17 3dfyG1 HIS 233 H -0.05 0.31 -0.12 -0.55 8.41 8.00 3dfyG1 HIS 233 HA -0.10 0.12 0.69 -0.75 4.63 4.58 3dfyG1 HIS 233 HB2 -0.18 0.00 0.10 -0.04 3.26 3.14 3dfyG1 HIS 233 HB3 -0.11 -0.09 0.03 -0.04 3.20 2.99 3dfyG1 HIS 233 HD2 -1.69 0.04 -0.03 -0.04 6.97 5.24 3dfyG1 HIS 233 HE1 -0.04 -0.03 -0.02 -0.04 7.75 7.62 3dfyG1 SER 234 H 0.02 0.61 -0.04 -0.55 8.46 8.50 3dfyG1 SER 234 HA -0.08 -0.01 0.55 -0.75 4.49 4.20 3dfyG1 SER 234 HB2 0.21 -0.14 0.07 -0.04 3.95 4.04 3dfyG1 SER 234 HB3 0.11 0.14 0.12 -0.04 3.93 4.26 3dfyG1 PRO 235 HA -0.29 0.15 0.54 -0.51 4.44 4.33 3dfyG1 PRO 235 HB2 -0.71 -0.00 0.07 -0.04 2.28 1.60 3dfyG1 PRO 235 HB3 -0.77 0.02 0.09 -0.04 2.02 1.32 3dfyG1 PRO 235 HG2 -2.00 -0.00 -0.01 -0.04 2.03 -0.03 3dfyG1 PRO 235 HG3 -1.02 0.02 0.03 -0.04 2.03 1.02 3dfyG1 PRO 235 HD2 -0.47 -0.07 0.18 -0.04 3.68 3.29 3dfyG1 PRO 235 HD3 -0.41 0.24 0.19 -0.04 3.65 3.63 3dfyG1 PHE 236 H -0.23 -0.01 -0.25 -0.55 8.34 7.29 3dfyG1 PHE 236 HA 0.06 0.26 0.85 -0.75 4.62 5.04 3dfyG1 PHE 236 HB2 0.11 -0.13 -0.07 -0.04 3.15 3.03 3dfyG1 PHE 236 HB3 0.08 0.23 0.02 -0.04 3.06 3.34 3dfyG1 PHE 236 HD2 -0.01 0.06 -0.05 -0.04 7.28 7.23 3dfyG1 PHE 236 HE2 0.04 0.04 0.05 -0.04 7.38 7.47 3dfyG1 PHE 236 HZ 0.12 0.15 -0.03 -0.04 7.32 7.52 3dfyG1 PRO 237 HA 0.19 0.09 0.48 -0.51 4.44 4.69 3dfyG1 PRO 237 HB2 0.20 -0.05 0.07 -0.04 2.28 2.46 3dfyG1 PRO 237 HB3 0.41 0.01 0.05 -0.04 2.02 2.44 3dfyG1 PRO 237 HG2 0.27 0.09 0.14 -0.04 2.03 2.49 3dfyG1 PRO 237 HG3 0.21 0.06 0.07 -0.04 2.03 2.33 3dfyG1 PRO 237 HD2 0.20 0.19 0.10 -0.04 3.68 4.13 3dfyG1 PRO 237 HD3 0.27 0.18 0.25 -0.04 3.65 4.30 3dfyG1 VAL 238 H 0.17 0.18 0.27 -0.55 8.24 8.30 3dfyG1 VAL 238 HA 0.13 0.29 0.99 -0.75 4.13 4.78 3dfyG1 VAL 238 HB 0.09 -0.00 0.23 -0.04 2.12 2.39 3dfyG1 VAL 238 HG13 -0.03 -0.01 -0.05 -0.04 0.97 0.83 3dfyG1 VAL 238 HG23 0.14 0.06 -0.12 -0.04 0.95 0.99 3dfyG1 ALA 239 H 0.02 0.63 0.28 -0.55 8.40 8.78 3dfyG1 ALA 239 HA 0.14 0.34 1.06 -0.75 4.34 5.13 3dfyG1 ALA 239 HB3 0.05 -0.01 -0.31 -0.04 1.41 1.10 3dfyG1 ALA 240 H 0.08 0.66 0.25 -0.55 8.40 8.85 3dfyG1 ALA 240 HA 0.01 0.03 0.81 -0.75 4.34 4.43 3dfyG1 ALA 240 HB3 0.04 0.02 -0.00 -0.04 1.41 1.42 3dfyG1 ASP 241 H -0.00 0.01 0.10 -0.55 8.40 7.96 3dfyG1 ASP 241 HA 0.02 0.37 0.88 -0.75 4.63 5.15 3dfyG1 ASP 241 HB2 -0.01 0.04 -0.11 -0.04 2.71 2.59 3dfyG1 ASP 241 HB3 -0.02 -0.13 0.13 -0.04 2.70 2.64 3dfyG1 GLU 242 H -0.02 0.13 0.13 -0.55 8.60 8.30 3dfyG1 GLU 242 HA -0.01 0.13 0.33 -0.75 4.29 3.98 3dfyG1 GLU 242 HB2 -0.03 -0.03 0.11 -0.04 2.09 2.09 3dfyG1 GLU 242 HB3 -0.03 0.07 0.04 -0.04 1.99 2.03 3dfyG1 GLU 242 HG2 -0.04 0.07 -0.01 -0.04 2.34 2.32 3dfyG1 GLU 242 HG3 -0.03 0.03 0.02 -0.04 2.34 2.32 3dfyG1 SER 243 H -0.00 -0.14 -0.33 -0.55 8.46 7.44 3dfyG1 SER 243 HA 0.00 0.18 0.53 -0.75 4.49 4.44 3dfyG1 SER 243 HB2 0.01 -0.15 -0.02 -0.04 3.95 3.75 3dfyG1 SER 243 HB3 0.01 0.06 0.02 -0.04 3.93 3.98 3dfyG1 ALA 244 H 0.01 0.45 -0.59 -0.55 8.40 7.72 3dfyG1 ALA 244 HA 0.03 0.09 0.82 -0.75 4.34 4.51 3dfyG1 ALA 244 HB3 0.03 0.02 -0.11 -0.04 1.41 1.31 3dfyG1 ARG 245 H 0.02 0.06 -0.02 -0.55 8.46 7.97 3dfyG1 ARG 245 HA 0.01 0.16 0.83 -0.75 4.34 4.58 3dfyG1 ARG 245 HB2 0.03 -0.06 0.08 -0.04 1.90 1.90 3dfyG1 ARG 245 HB3 0.02 0.09 -0.00 -0.04 1.80 1.87 3dfyG1 ARG 245 HG2 0.00 -0.08 -0.07 -0.04 1.67 1.49 3dfyG1 ARG 245 HG3 0.01 0.07 -0.23 -0.04 1.67 1.48 3dfyG1 ARG 245 HD2 -0.01 0.09 0.06 -0.04 3.22 3.32 3dfyG1 ARG 245 HD3 0.01 -0.05 0.02 -0.04 3.22 3.16 3dfyG1 THR 246 H 0.04 -0.00 0.15 -0.55 8.28 7.92 3dfyG1 THR 246 HA 0.02 0.32 0.94 -0.75 4.39 4.92 3dfyG1 THR 246 HB 0.11 0.01 0.18 -0.04 4.32 4.57 3dfyG1 THR 246 HG23 0.07 0.07 -0.04 -0.04 1.22 1.27 3dfyG1 LYS 247 H -0.08 0.23 0.17 -0.55 8.42 8.19 3dfyG1 LYS 247 HA -0.07 0.12 0.36 -0.75 4.32 3.99 3dfyG1 LYS 247 HB2 -0.20 0.09 0.02 -0.04 1.87 1.74 3dfyG1 LYS 247 HB3 -0.13 0.06 0.15 -0.04 1.79 1.83 3dfyG1 LYS 247 HG2 -0.43 -0.12 0.12 -0.04 1.46 0.99 3dfyG1 LYS 247 HG3 -0.95 0.06 -0.14 -0.04 1.46 0.39 3dfyG1 LYS 247 HD2 -0.23 0.06 -0.02 -0.04 1.69 1.46 3dfyG1 LYS 247 HD3 -0.15 -0.04 0.00 -0.04 1.68 1.45 3dfyG1 LYS 247 HE2 -0.32 -0.03 -0.01 -0.04 2.99 2.60 3dfyG1 LYS 247 HE3 -0.49 0.04 -0.04 -0.04 2.99 2.47 3dfyG1 PHE 248 H -0.02 0.05 -0.26 -0.55 8.34 7.55 3dfyG1 PHE 248 HA -0.00 0.16 0.48 -0.75 4.62 4.51 3dfyG1 PHE 248 HB2 -0.03 -0.04 0.04 -0.04 3.15 3.09 3dfyG1 PHE 248 HB3 -0.02 0.08 0.01 -0.04 3.06 3.09 3dfyG1 PHE 248 HD2 -0.02 -0.00 0.02 -0.04 7.28 7.23 3dfyG1 PHE 248 HE2 -0.02 0.04 -0.01 -0.04 7.38 7.36 3dfyG1 PHE 248 HZ -0.01 0.05 -0.02 -0.04 7.32 7.30 3dfyG1 ASP 249 H 0.11 0.06 -0.22 -0.55 8.40 7.80 3dfyG1 ASP 249 HA 0.06 0.11 0.46 -0.75 4.63 4.51 3dfyG1 ASP 249 HB2 0.04 0.02 0.21 -0.04 2.71 2.95 3dfyG1 ASP 249 HB3 0.03 0.37 0.20 -0.04 2.70 3.26 3dfyG1 VAL 250 H 0.03 0.34 -0.21 -0.55 8.24 7.85 3dfyG1 VAL 250 HA 0.03 0.05 0.38 -0.75 4.13 3.83 3dfyG1 VAL 250 HB -0.00 0.07 0.06 -0.04 2.12 2.20 3dfyG1 VAL 250 HG13 0.02 0.02 -0.15 -0.04 0.97 0.82 3dfyG1 VAL 250 HG23 0.03 0.01 -0.12 -0.04 0.95 0.83 3dfyG1 MET 251 H 0.02 0.43 -0.18 -0.55 8.47 8.20 3dfyG1 MET 251 HA 0.01 0.08 0.36 -0.75 4.52 4.22 3dfyG1 MET 251 HB2 -0.00 0.06 0.13 -0.04 2.15 2.29 3dfyG1 MET 251 HB3 0.07 0.04 0.09 -0.04 2.03 2.20 3dfyG1 MET 251 HG2 0.05 -0.02 -0.01 -0.04 2.63 2.61 3dfyG1 MET 251 HG3 0.04 -0.01 -0.07 -0.04 2.56 2.48 3dfyG1 MET 251 HE3 -0.02 -0.01 -0.02 -0.04 2.10 2.01 3dfyG1 ARG 252 H 0.06 0.38 -0.36 -0.55 8.46 7.98 3dfyG1 ARG 252 HA 0.04 0.04 0.43 -0.75 4.34 4.09 3dfyG1 ARG 252 HB2 0.05 0.02 0.13 -0.04 1.90 2.06 3dfyG1 ARG 252 HB3 0.04 0.14 0.18 -0.04 1.80 2.12 3dfyG1 ARG 252 HG2 0.02 -0.02 -0.16 -0.04 1.67 1.47 3dfyG1 ARG 252 HG3 0.02 -0.01 0.04 -0.04 1.67 1.68 3dfyG1 ARG 252 HD2 0.02 -0.01 0.02 -0.04 3.22 3.20 3dfyG1 ARG 252 HD3 0.02 0.01 0.01 -0.04 3.22 3.22 3dfyG1 LEU 253 H 0.03 0.50 -0.09 -0.55 8.37 8.27 3dfyG1 LEU 253 HA 0.03 -0.03 0.38 -0.75 4.35 3.98 3dfyG1 LEU 253 HB2 0.03 0.14 0.13 -0.04 1.64 1.90 3dfyG1 LEU 253 HB3 0.03 -0.08 -0.02 -0.04 1.64 1.54 3dfyG1 LEU 253 HG 0.03 0.23 0.04 -0.04 1.64 1.90 3dfyG1 LEU 253 HD13 0.03 -0.03 -0.22 -0.04 0.93 0.67 3dfyG1 LEU 253 HD23 0.03 -0.03 -0.05 -0.04 0.89 0.80 3dfyG1 VAL 254 H 0.02 0.52 -0.28 -0.55 8.24 7.96 3dfyG1 VAL 254 HA 0.02 0.06 0.43 -0.75 4.13 3.88 3dfyG1 VAL 254 HB 0.02 0.07 0.12 -0.04 2.12 2.28 3dfyG1 VAL 254 HG13 0.01 0.02 -0.10 -0.04 0.97 0.85 3dfyG1 VAL 254 HG23 0.01 0.05 -0.06 -0.04 0.95 0.90 3dfyG1 LYS 255 H 0.02 0.53 -0.02 -0.55 8.42 8.40 3dfyG1 LYS 255 HA 0.02 0.05 0.45 -0.75 4.32 4.09 3dfyG1 LYS 255 HB2 0.02 0.03 0.17 -0.04 1.87 2.05 3dfyG1 LYS 255 HB3 0.02 -0.06 0.05 -0.04 1.79 1.76 3dfyG1 LYS 255 HG2 0.02 -0.03 0.05 -0.04 1.46 1.46 3dfyG1 LYS 255 HG3 0.02 0.12 0.11 -0.04 1.46 1.67 3dfyG1 LYS 255 HD2 0.03 -0.04 -0.10 -0.04 1.69 1.54 3dfyG1 LYS 255 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.61 3dfyG1 LYS 255 HE2 0.03 0.00 -0.01 -0.04 2.99 2.97 3dfyG1 LYS 255 HE3 0.03 0.01 -0.03 -0.04 2.99 2.96 3dfyG1 GLU 256 H 0.03 0.40 -0.36 -0.55 8.60 8.12 3dfyG1 GLU 256 HA 0.02 0.09 0.57 -0.75 4.29 4.22 3dfyG1 GLU 256 HB2 0.03 -0.02 -0.00 -0.04 2.09 2.05 3dfyG1 GLU 256 HB3 0.03 -0.09 0.04 -0.04 1.99 1.93 3dfyG1 GLU 256 HG2 0.02 0.09 0.03 -0.04 2.34 2.44 3dfyG1 GLU 256 HG3 0.02 -0.12 -0.06 -0.04 2.34 2.14 3dfyG1 GLU 257 H 0.03 0.31 -0.40 -0.55 8.60 8.00 3dfyG1 GLU 257 HA 0.03 0.05 0.33 -0.75 4.29 3.95 3dfyG1 GLU 257 HB2 0.04 0.12 -0.08 -0.04 2.09 2.14 3dfyG1 GLU 257 HB3 0.05 -0.04 0.17 -0.04 1.99 2.13 3dfyG1 GLU 257 HG2 0.03 0.02 0.02 -0.04 2.34 2.37 3dfyG1 GLU 257 HG3 0.03 0.11 -0.21 -0.04 2.34 2.23 3dfyG1 ALA 258 H 0.04 0.39 -0.06 -0.55 8.40 8.21 3dfyG1 ALA 258 HA 0.06 0.17 0.54 -0.75 4.34 4.35 3dfyG1 ALA 258 HB3 0.04 -0.06 -0.01 -0.04 1.41 1.35 3dfyG1 VAL 259 H 0.05 0.16 -0.05 -0.55 8.24 7.85 3dfyG1 VAL 259 HA 0.07 0.25 0.93 -0.75 4.13 4.62 3dfyG1 VAL 259 HB 0.09 0.10 0.18 -0.04 2.12 2.45 3dfyG1 VAL 259 HG13 0.05 -0.06 -0.36 -0.04 0.97 0.56 3dfyG1 VAL 259 HG23 0.06 -0.03 -0.14 -0.04 0.95 0.80 3dfyG1 ASP 260 H 0.13 0.46 0.39 -0.55 8.40 8.83 3dfyG1 ASP 260 HA 0.04 0.24 0.79 -0.75 4.63 4.94 3dfyG1 ASP 260 HB2 0.28 -0.10 0.12 -0.04 2.71 2.98 3dfyG1 ASP 260 HB3 0.14 0.04 0.11 -0.04 2.70 2.96 3dfyG1 TYR 261 H 0.22 0.37 0.30 -0.55 8.29 8.63 3dfyG1 TYR 261 HA 0.06 0.43 1.01 -0.75 4.56 5.31 3dfyG1 TYR 261 HB2 0.08 -0.06 -0.32 -0.04 3.06 2.71 3dfyG1 TYR 261 HB3 0.08 -0.09 -0.30 -0.04 2.98 2.62 3dfyG1 TYR 261 HD2 0.11 -0.09 -0.42 -0.04 7.15 6.71 3dfyG1 TYR 261 HE2 0.18 0.05 -0.14 -0.04 6.85 6.91 3dfyG1 VAL 262 H 0.21 0.58 0.29 -0.55 8.24 8.77 3dfyG1 VAL 262 HA 0.11 0.09 0.92 -0.75 4.13 4.50 3dfyG1 VAL 262 HB 0.09 0.08 0.04 -0.04 2.12 2.29 3dfyG1 VAL 262 HG13 0.08 -0.03 -0.30 -0.04 0.97 0.69 3dfyG1 VAL 262 HG23 0.06 -0.00 -0.16 -0.04 0.95 0.80 3dfyG1 ASN 263 H 0.08 0.73 0.22 -0.55 8.53 9.02 3dfyG1 ASN 263 HA 0.12 0.18 0.79 -0.75 4.76 5.10 3dfyG1 ASN 263 HB2 0.04 -0.04 -0.14 -0.04 2.88 2.71 3dfyG1 ASN 263 HB3 0.03 -0.05 0.11 -0.04 2.79 2.84 3dfyG1 ASN 263 HD21 -0.02 -0.04 -0.16 -0.04 7.03 6.77 3dfyG1 ASN 263 HD22 -0.01 -0.06 -0.14 -0.04 7.74 7.48 3dfyG1 ILE 264 H 0.12 0.70 0.30 -0.55 8.25 8.82 3dfyG1 ILE 264 HA 0.04 0.17 0.64 -0.75 4.18 4.28 3dfyG1 ILE 264 HB 0.19 0.04 0.09 -0.04 1.89 2.17 3dfyG1 ILE 264 HG12 0.12 -0.01 -0.14 -0.04 1.49 1.42 3dfyG1 ILE 264 HG13 0.22 0.07 -0.14 -0.04 1.21 1.32 3dfyG1 ILE 264 HG23 -0.01 -0.04 -0.25 -0.04 0.93 0.60 3dfyG1 ILE 264 HD13 0.34 0.01 -0.13 -0.04 0.88 1.06 3dfyG1 LYS 265 H -0.03 0.35 0.14 -0.55 8.42 8.31 3dfyG1 LYS 265 HA -0.10 0.25 0.71 -0.75 4.32 4.43 3dfyG1 LYS 265 HB2 -0.03 0.09 0.03 -0.04 1.87 1.91 3dfyG1 LYS 265 HB3 -0.05 -0.19 -0.11 -0.04 1.79 1.40 3dfyG1 LYS 265 HG2 -0.05 -0.03 -0.48 -0.04 1.46 0.86 3dfyG1 LYS 265 HG3 -0.03 0.10 -0.48 -0.04 1.46 1.01 3dfyG1 LYS 265 HD2 -0.02 0.02 -0.17 -0.04 1.69 1.48 3dfyG1 LYS 265 HD3 -0.03 -0.07 -0.29 -0.04 1.68 1.25 3dfyG1 LYS 265 HE2 -0.03 -0.09 0.00 -0.04 2.99 2.84 3dfyG1 LYS 265 HE3 -0.02 -0.00 -0.13 -0.04 2.99 2.80 3dfyG1 LEU 266 H -0.15 0.30 0.07 -0.55 8.37 8.04 3dfyG1 LEU 266 HA -0.17 0.17 0.39 -0.75 4.35 3.98 3dfyG1 LEU 266 HB2 -0.14 -0.02 0.04 -0.04 1.64 1.48 3dfyG1 LEU 266 HB3 -0.15 -0.01 -0.03 -0.04 1.64 1.41 3dfyG1 LEU 266 HG -0.26 0.02 -0.00 -0.04 1.64 1.35 3dfyG1 LEU 266 HD13 -0.16 0.02 -0.19 -0.04 0.93 0.55 3dfyG1 LEU 266 HD23 -0.70 0.02 -0.14 -0.04 0.89 0.02 3dfyG1 MET 267 H -0.07 0.06 -0.34 -0.55 8.47 7.57 3dfyG1 MET 267 HA -0.03 0.09 0.34 -0.75 4.52 4.16 3dfyG1 MET 267 HB2 -0.03 0.01 -0.07 -0.04 2.15 2.02 3dfyG1 MET 267 HB3 -0.01 0.06 0.04 -0.04 2.03 2.08 3dfyG1 MET 267 HG2 -0.05 -0.06 0.04 -0.04 2.63 2.52 3dfyG1 MET 267 HG3 -0.02 0.06 0.10 -0.04 2.56 2.66 3dfyG1 MET 267 HE3 -0.07 0.01 -0.05 -0.04 2.10 1.95 3dfyG1 LYS 268 H -0.04 0.36 -0.46 -0.55 8.42 7.74 3dfyG1 LYS 268 HA -0.00 0.13 0.83 -0.75 4.32 4.52 3dfyG1 LYS 268 HB2 -0.02 0.06 0.19 -0.04 1.87 2.06 3dfyG1 LYS 268 HB3 -0.00 0.04 0.08 -0.04 1.79 1.87 3dfyG1 LYS 268 HG2 -0.01 -0.00 -0.10 -0.04 1.46 1.31 3dfyG1 LYS 268 HG3 -0.02 -0.18 -0.15 -0.04 1.46 1.07 3dfyG1 LYS 268 HD2 -0.00 0.12 -0.11 -0.04 1.69 1.66 3dfyG1 LYS 268 HD3 -0.01 -0.12 -0.17 -0.04 1.68 1.34 3dfyG1 LYS 268 HE2 -0.02 -0.19 -0.08 -0.04 2.99 2.66 3dfyG1 LYS 268 HE3 -0.01 -0.03 0.12 -0.04 2.99 3.03 3dfyG1 SER 269 H -0.04 0.21 0.13 -0.55 8.46 8.21 3dfyG1 SER 269 HA 0.00 0.26 0.91 -0.75 4.49 4.91 3dfyG1 SER 269 HB2 -0.07 -0.01 -0.02 -0.04 3.95 3.82 3dfyG1 SER 269 HB3 -0.03 -0.24 -0.07 -0.04 3.93 3.55 3dfyG1 GLY 270 H -0.07 0.53 0.14 -0.55 8.43 8.49 3dfyG1 GLY 270 HA2 -0.08 0.01 0.34 -0.51 4.01 3.77 3dfyG1 GLY 270 HA3 -0.07 0.12 0.49 -0.51 4.01 4.03 3dfyG1 ILE 271 H -0.21 0.19 0.10 -0.55 8.25 7.78 3dfyG1 ILE 271 HA -0.17 0.11 0.46 -0.75 4.18 3.82 3dfyG1 ILE 271 HB -0.54 0.00 0.05 -0.04 1.89 1.36 3dfyG1 ILE 271 HG12 -0.04 -0.04 0.05 -0.04 1.49 1.41 3dfyG1 ILE 271 HG13 0.10 0.07 -0.18 -0.04 1.21 1.16 3dfyG1 ILE 271 HG23 0.24 0.03 -0.15 -0.04 0.93 1.01 3dfyG1 ILE 271 HD13 0.13 0.01 -0.07 -0.04 0.88 0.90 3dfyG1 SER 272 H -0.32 0.10 -0.05 -0.55 8.46 7.65 3dfyG1 SER 272 HA 0.10 0.13 0.36 -0.75 4.49 4.32 3dfyG1 SER 272 HB2 0.07 0.07 -0.03 -0.04 3.95 4.01 3dfyG1 SER 272 HB3 -0.05 0.02 0.06 -0.04 3.93 3.91 3dfyG1 ASP 273 H -0.03 0.30 -0.12 -0.55 8.40 8.00 3dfyG1 ASP 273 HA -0.02 0.04 0.41 -0.75 4.63 4.30 3dfyG1 ASP 273 HB2 -0.02 0.42 0.19 -0.04 2.71 3.26 3dfyG1 ASP 273 HB3 -0.02 -0.12 0.06 -0.04 2.70 2.58 3dfyG1 ALA 274 H -0.05 0.31 -0.58 -0.55 8.40 7.54 3dfyG1 ALA 274 HA 0.02 -0.00 0.27 -0.75 4.34 3.88 3dfyG1 ALA 274 HB3 -0.29 0.03 -0.01 -0.04 1.41 1.09 3dfyG1 LEU 275 H 0.16 0.53 -0.21 -0.55 8.37 8.29 3dfyG1 LEU 275 HA 0.31 0.05 0.41 -0.75 4.35 4.37 3dfyG1 LEU 275 HB2 0.19 0.14 0.16 -0.04 1.64 2.08 3dfyG1 LEU 275 HB3 0.17 0.00 -0.01 -0.04 1.64 1.76 3dfyG1 LEU 275 HG 0.46 0.03 0.05 -0.04 1.64 2.14 3dfyG1 LEU 275 HD13 0.33 -0.03 -0.07 -0.04 0.93 1.13 3dfyG1 LEU 275 HD23 0.17 0.00 0.00 -0.04 0.89 1.03 3dfyG1 ALA 276 H 0.07 0.34 -0.25 -0.55 8.40 8.01 3dfyG1 ALA 276 HA 0.03 0.07 0.42 -0.75 4.34 4.10 3dfyG1 ALA 276 HB3 -0.03 0.01 0.10 -0.04 1.41 1.45 3dfyG1 ILE 277 H 0.04 0.63 -0.10 -0.55 8.25 8.27 3dfyG1 ILE 277 HA 0.01 -0.01 0.35 -0.75 4.18 3.77 3dfyG1 ILE 277 HB 0.07 0.09 0.04 -0.04 1.89 2.06 3dfyG1 ILE 277 HG12 0.01 -0.05 -0.12 -0.04 1.49 1.28 3dfyG1 ILE 277 HG13 -0.00 0.03 -0.04 -0.04 1.21 1.15 3dfyG1 ILE 277 HG23 0.06 -0.00 -0.21 -0.04 0.93 0.74 3dfyG1 ILE 277 HD13 0.02 -0.04 -0.41 -0.04 0.88 0.40 3dfyG1 VAL 278 H 0.10 0.46 -0.30 -0.55 8.24 7.95 3dfyG1 VAL 278 HA -0.01 0.02 0.35 -0.75 4.13 3.73 3dfyG1 VAL 278 HB 0.07 0.14 0.14 -0.04 2.12 2.43 3dfyG1 VAL 278 HG13 -0.10 0.01 -0.15 -0.04 0.97 0.69 3dfyG1 VAL 278 HG23 0.07 0.01 -0.02 -0.04 0.95 0.96 3dfyG1 GLU 279 H 0.02 0.40 -0.18 -0.55 8.60 8.30 3dfyG1 GLU 279 HA -0.01 0.06 0.38 -0.75 4.29 3.97 3dfyG1 GLU 279 HB2 0.01 0.07 0.17 -0.04 2.09 2.30 3dfyG1 GLU 279 HB3 -0.00 -0.03 -0.01 -0.04 1.99 1.92 3dfyG1 GLU 279 HG2 0.03 0.18 0.09 -0.04 2.34 2.60 3dfyG1 GLU 279 HG3 0.02 -0.06 0.01 -0.04 2.34 2.26 3dfyG1 ILE 280 H -0.00 0.57 -0.09 -0.55 8.25 8.18 3dfyG1 ILE 280 HA -0.01 0.03 0.31 -0.75 4.18 3.75 3dfyG1 ILE 280 HB -0.01 0.02 0.08 -0.04 1.89 1.94 3dfyG1 ILE 280 HG12 -0.02 -0.02 -0.01 -0.04 1.49 1.39 3dfyG1 ILE 280 HG13 -0.02 0.22 0.05 -0.04 1.21 1.42 3dfyG1 ILE 280 HG23 -0.01 -0.02 -0.20 -0.04 0.93 0.66 3dfyG1 ILE 280 HD13 -0.05 -0.06 -0.10 -0.04 0.88 0.62 3dfyG1 ALA 281 H -0.01 0.65 -0.19 -0.55 8.40 8.30 3dfyG1 ALA 281 HA -0.02 -0.04 0.34 -0.75 4.34 3.86 3dfyG1 ALA 281 HB3 -0.03 0.03 -0.02 -0.04 1.41 1.35 3dfyG1 GLU 282 H -0.04 0.59 -0.10 -0.55 8.60 8.51 3dfyG1 GLU 282 HA -0.05 0.06 0.48 -0.75 4.29 4.03 3dfyG1 GLU 282 HB2 -0.04 0.05 0.09 -0.04 2.09 2.15 3dfyG1 GLU 282 HB3 -0.05 -0.05 0.14 -0.04 1.99 1.99 3dfyG1 GLU 282 HG2 -0.08 -0.02 0.05 -0.04 2.34 2.25 3dfyG1 GLU 282 HG3 -0.07 0.34 0.16 -0.04 2.34 2.73 3dfyG1 SER 283 H -0.02 0.35 -0.64 -0.55 8.46 7.60 3dfyG1 SER 283 HA -0.02 0.11 0.79 -0.75 4.49 4.62 3dfyG1 SER 283 HB2 -0.01 0.07 0.09 -0.04 3.95 4.05 3dfyG1 SER 283 HB3 -0.01 -0.10 0.15 -0.04 3.93 3.93 3dfyG1 SER 284 H -0.02 0.39 -0.17 -0.55 8.46 8.11 3dfyG1 SER 284 HA -0.01 0.17 0.85 -0.75 4.49 4.75 3dfyG1 SER 284 HB2 -0.00 -0.03 0.16 -0.04 3.95 4.03 3dfyG1 SER 284 HB3 -0.00 -0.01 -0.10 -0.04 3.93 3.78 3dfyG1 GLY 285 H -0.03 0.19 0.02 -0.55 8.43 8.07 3dfyG1 GLY 285 HA2 -0.04 0.00 0.31 -0.51 4.01 3.77 3dfyG1 GLY 285 HA3 -0.02 0.06 0.48 -0.51 4.01 4.01 3dfyG1 LEU 286 H -0.04 0.23 -0.13 -0.55 8.37 7.88 3dfyG1 LEU 286 HA -0.07 0.19 0.61 -0.75 4.35 4.33 3dfyG1 LEU 286 HB2 -0.02 0.00 -0.00 -0.04 1.64 1.57 3dfyG1 LEU 286 HB3 -0.04 -0.12 -0.04 -0.04 1.64 1.40 3dfyG1 LEU 286 HG -0.01 0.01 -0.21 -0.04 1.64 1.39 3dfyG1 LEU 286 HD13 0.01 0.01 -0.23 -0.04 0.93 0.67 3dfyG1 LEU 286 HD23 0.01 -0.04 -0.15 -0.04 0.89 0.67 3dfyG1 LYS 287 H -0.29 0.63 0.39 -0.55 8.42 8.60 3dfyG1 LYS 287 HA -0.25 0.18 0.81 -0.75 4.32 4.31 3dfyG1 LYS 287 HB2 -1.64 0.03 0.10 -0.04 1.87 0.32 3dfyG1 LYS 287 HB3 -1.02 -0.08 0.07 -0.04 1.79 0.71 3dfyG1 LYS 287 HG2 -0.27 0.11 -0.05 -0.04 1.46 1.21 3dfyG1 LYS 287 HG3 -0.34 -0.02 0.02 -0.04 1.46 1.07 3dfyG1 LYS 287 HD2 -0.14 -0.07 0.06 -0.04 1.69 1.50 3dfyG1 LYS 287 HD3 -0.16 0.07 0.01 -0.04 1.68 1.57 3dfyG1 LYS 287 HE2 -0.06 0.04 -0.02 -0.04 2.99 2.90 3dfyG1 LYS 287 HE3 -0.02 -0.02 0.00 -0.04 2.99 2.92 3dfyG1 LEU 288 H -0.08 0.26 0.26 -0.55 8.37 8.27 3dfyG1 LEU 288 HA 0.22 0.20 1.16 -0.75 4.35 5.18 3dfyG1 LEU 288 HB2 -0.10 0.19 0.00 -0.04 1.64 1.69 3dfyG1 LEU 288 HB3 0.31 -0.05 0.00 -0.04 1.64 1.86 3dfyG1 LEU 288 HG -0.05 0.05 -0.45 -0.04 1.64 1.15 3dfyG1 LEU 288 HD13 -0.16 0.02 -0.07 -0.04 0.93 0.69 3dfyG1 LEU 288 HD23 0.10 -0.01 -0.09 -0.04 0.89 0.85 3dfyG1 MET 289 H 0.36 0.59 0.45 -0.55 8.47 9.31 3dfyG1 MET 289 HA 0.27 0.20 0.79 -0.75 4.52 5.02 3dfyG1 MET 289 HB2 0.15 0.02 -0.02 -0.04 2.15 2.26 3dfyG1 MET 289 HB3 0.27 0.04 -0.16 -0.04 2.03 2.15 3dfyG1 MET 289 HG2 0.16 0.02 -0.18 -0.04 2.63 2.59 3dfyG1 MET 289 HG3 0.06 -0.06 -0.39 -0.04 2.56 2.12 3dfyG1 MET 289 HE3 -0.02 -0.01 -0.26 -0.04 2.10 1.77 3dfyG1 ILE 290 H -0.20 0.47 0.27 -0.55 8.25 8.25 3dfyG1 ILE 290 HA -0.24 0.29 1.07 -0.75 4.18 4.54 3dfyG1 ILE 290 HB -2.03 0.02 -0.09 -0.04 1.89 -0.25 3dfyG1 ILE 290 HG12 -0.25 0.03 -0.15 -0.04 1.49 1.09 3dfyG1 ILE 290 HG13 -0.31 0.12 0.06 -0.04 1.21 1.03 3dfyG1 ILE 290 HG23 -0.45 0.01 0.03 -0.04 0.93 0.47 3dfyG1 ILE 290 HD13 -0.23 -0.02 -0.06 -0.04 0.88 0.53 3dfyG1 GLY 291 H -0.11 0.61 0.20 -0.55 8.43 8.59 3dfyG1 GLY 291 HA2 -0.04 0.33 0.92 -0.51 4.01 4.70 3dfyG1 GLY 291 HA3 -0.04 -0.02 0.32 -0.51 4.01 3.76 3dfyG1 CYS 292 H -0.03 0.32 0.24 -0.55 8.50 8.49 3dfyG1 CYS 292 HA -0.05 0.01 0.66 -0.75 4.58 4.45 3dfyG1 CYS 292 HB2 -0.03 -0.24 0.08 -0.04 2.97 2.74 3dfyG1 CYS 292 HB3 -0.04 0.12 -0.15 -0.04 2.97 2.85 3dfyG1 MET 293 H -0.02 -0.02 0.04 -0.55 8.47 7.92 3dfyG1 MET 293 HA 0.01 0.25 0.81 -0.75 4.52 4.84 3dfyG1 MET 293 HB2 0.00 -0.13 0.21 -0.04 2.15 2.19 3dfyG1 MET 293 HB3 0.02 0.13 0.07 -0.04 2.03 2.22 3dfyG1 MET 293 HG2 -0.01 -0.18 -0.20 -0.04 2.63 2.20 3dfyG1 MET 293 HG3 0.00 0.16 -0.03 -0.04 2.56 2.65 3dfyG1 MET 293 HE3 -0.01 -0.02 -0.15 -0.04 2.10 1.88 3dfyG1 GLY 294 H 0.02 0.14 0.04 -0.55 8.43 8.09 3dfyG1 GLY 294 HA2 0.06 0.28 0.82 -0.51 4.01 4.66 3dfyG1 GLY 294 HA3 0.07 0.09 0.29 -0.51 4.01 3.94 3dfyG1 GLU 295 H -0.02 -0.05 -0.18 -0.55 8.60 7.80 3dfyG1 GLU 295 HA -0.08 0.05 0.28 -0.75 4.29 3.79 3dfyG1 GLU 295 HB2 -0.06 -0.02 -0.09 -0.04 2.09 1.87 3dfyG1 GLU 295 HB3 -0.10 -0.05 -0.13 -0.04 1.99 1.66 3dfyG1 GLU 295 HG2 -0.09 0.12 -0.19 -0.04 2.34 2.13 3dfyG1 GLU 295 HG3 -0.05 0.02 -0.08 -0.04 2.34 2.18 3dfyG1 SER 296 H -0.24 0.01 0.06 -0.55 8.46 7.76 3dfyG1 SER 296 HA -0.33 0.31 0.52 -0.75 4.49 4.24 3dfyG1 SER 296 HB2 -0.74 -0.00 0.14 -0.04 3.95 3.30 3dfyG1 SER 296 HB3 -1.71 0.18 0.02 -0.04 3.93 2.39 3dfyG1 SER 297 H -0.18 0.30 0.09 -0.55 8.46 8.12 3dfyG1 SER 297 HA -0.07 0.11 0.30 -0.75 4.49 4.07 3dfyG1 SER 297 HB2 -0.73 0.02 0.03 -0.04 3.95 3.22 3dfyG1 SER 297 HB3 -0.01 0.20 0.10 -0.04 3.93 4.18 3dfyG1 LEU 298 H -0.20 0.10 -0.27 -0.55 8.37 7.46 3dfyG1 LEU 298 HA -0.14 0.26 0.28 -0.75 4.35 4.00 3dfyG1 LEU 298 HB2 -0.13 0.06 0.01 -0.04 1.64 1.53 3dfyG1 LEU 298 HB3 -0.08 -0.10 -0.08 -0.04 1.64 1.34 3dfyG1 LEU 298 HG -0.05 0.11 0.02 -0.04 1.64 1.68 3dfyG1 LEU 298 HD13 -0.13 0.02 -0.04 -0.04 0.93 0.74 3dfyG1 LEU 298 HD23 0.04 -0.02 -0.42 -0.04 0.89 0.45 3dfyG1 GLY 299 H -0.14 0.06 -0.43 -0.55 8.43 7.38 3dfyG1 GLY 299 HA2 -0.12 0.14 0.53 -0.51 4.01 4.04 3dfyG1 GLY 299 HA3 -0.11 -0.04 0.21 -0.51 4.01 3.56 3dfyG1 ILE 300 H -0.14 0.64 -0.15 -0.55 8.25 8.05 3dfyG1 ILE 300 HA -0.16 -0.02 0.35 -0.75 4.18 3.60 3dfyG1 ILE 300 HB -0.23 0.08 -0.11 -0.04 1.89 1.59 3dfyG1 ILE 300 HG12 -0.32 0.15 -0.19 -0.04 1.49 1.10 3dfyG1 ILE 300 HG13 -0.24 -0.00 -0.05 -0.04 1.21 0.87 3dfyG1 ILE 300 HG23 -0.50 0.07 -0.26 -0.04 0.93 0.20 3dfyG1 ILE 300 HD13 -0.04 -0.05 -0.11 -0.04 0.88 0.65 3dfyG1 ASN 301 H -0.04 0.32 -0.59 -0.55 8.53 7.67 3dfyG1 ASN 301 HA 0.03 0.03 0.28 -0.75 4.76 4.35 3dfyG1 ASN 301 HB2 0.22 0.03 0.15 -0.04 2.88 3.24 3dfyG1 ASN 301 HB3 -0.01 0.37 0.04 -0.04 2.79 3.16 3dfyG1 ASN 301 HD21 0.29 0.02 -0.02 -0.04 7.03 7.28 3dfyG1 ASN 301 HD22 0.10 0.13 -0.08 -0.04 7.74 7.86 3dfyG1 GLN 302 H -0.33 0.34 -0.51 -0.55 8.47 7.42 3dfyG1 GLN 302 HA -1.59 0.07 0.42 -0.75 4.36 2.50 3dfyG1 GLN 302 HB2 -0.38 0.06 0.14 -0.04 2.15 1.94 3dfyG1 GLN 302 HB3 -0.68 -0.05 0.04 -0.04 2.02 1.28 3dfyG1 GLN 302 HG2 -1.36 0.04 0.11 -0.04 2.40 1.15 3dfyG1 GLN 302 HG3 -0.48 0.10 0.18 -0.04 2.39 2.15 3dfyG1 GLN 302 HE21 -0.09 0.34 0.21 -0.04 6.97 7.39 3dfyG1 GLN 302 HE22 -0.19 0.25 0.20 -0.04 7.69 7.91 3dfyG1 SER 303 H -0.20 0.26 -0.15 -0.55 8.46 7.82 3dfyG1 SER 303 HA -0.00 0.05 0.46 -0.75 4.49 4.24 3dfyG1 SER 303 HB2 -0.14 0.10 0.07 -0.04 3.95 3.94 3dfyG1 SER 303 HB3 -0.10 0.04 -0.03 -0.04 3.93 3.79 3dfyG1 VAL 304 H -0.21 0.50 -0.19 -0.55 8.24 7.79 3dfyG1 VAL 304 HA -0.21 0.06 0.29 -0.75 4.13 3.53 3dfyG1 VAL 304 HB -0.45 0.03 0.05 -0.04 2.12 1.71 3dfyG1 VAL 304 HG13 -0.52 0.01 -0.28 -0.04 0.97 0.14 3dfyG1 VAL 304 HG23 -0.98 0.04 -0.15 -0.04 0.95 -0.18 3dfyG1 HIS 305 H 0.09 0.56 -0.14 -0.55 8.41 8.39 3dfyG1 HIS 305 HA 0.02 0.04 0.41 -0.75 4.63 4.34 3dfyG1 HIS 305 HB2 0.31 0.16 0.13 -0.04 3.26 3.83 3dfyG1 HIS 305 HB3 0.21 -0.09 -0.07 -0.04 3.20 3.21 3dfyG1 HIS 305 HD2 0.19 0.13 0.04 -0.04 6.97 7.29 3dfyG1 HIS 305 HE1 0.06 0.05 0.10 -0.04 7.75 7.91 3dfyG1 PHE 306 H 0.31 0.35 -0.35 -0.55 8.34 8.09 3dfyG1 PHE 306 HA 0.16 0.05 0.36 -0.75 4.62 4.44 3dfyG1 PHE 306 HB2 0.13 0.08 0.11 -0.04 3.15 3.44 3dfyG1 PHE 306 HB3 0.08 0.05 0.10 -0.04 3.06 3.25 3dfyG1 PHE 306 HD2 0.24 0.01 -0.14 -0.04 7.28 7.35 3dfyG1 PHE 306 HE2 0.27 0.03 -0.10 -0.04 7.38 7.54 3dfyG1 PHE 306 HZ 0.12 0.05 -0.39 -0.04 7.32 7.05 3dfyG1 ALA 307 H 0.19 0.64 -0.17 -0.55 8.40 8.51 3dfyG1 ALA 307 HA 0.49 -0.03 0.41 -0.75 4.34 4.46 3dfyG1 ALA 307 HB3 0.25 0.00 -0.00 -0.04 1.41 1.62 3dfyG1 LEU 308 H -0.01 0.55 -0.15 -0.55 8.37 8.21 3dfyG1 LEU 308 HA -0.03 0.08 0.38 -0.75 4.35 4.02 3dfyG1 LEU 308 HB2 -0.14 -0.09 0.10 -0.04 1.64 1.48 3dfyG1 LEU 308 HB3 -0.13 0.14 -0.08 -0.04 1.64 1.53 3dfyG1 LEU 308 HG -0.15 0.00 -0.14 -0.04 1.64 1.31 3dfyG1 LEU 308 HD13 -0.23 -0.04 -0.28 -0.04 0.93 0.34 3dfyG1 LEU 308 HD23 -0.10 0.06 -0.42 -0.04 0.89 0.39 3dfyG1 GLY 309 H -0.04 0.54 -0.06 -0.55 8.43 8.33 3dfyG1 GLY 309 HA2 -0.06 -0.03 0.43 -0.51 4.01 3.83 3dfyG1 GLY 309 HA3 -0.06 0.03 0.35 -0.51 4.01 3.81 3dfyG1 THR 310 H -0.18 0.42 -0.07 -0.55 8.28 7.89 3dfyG1 THR 310 HA -0.14 0.23 0.54 -0.75 4.39 4.26 3dfyG1 THR 310 HB -0.25 -0.01 0.04 -0.04 4.32 4.05 3dfyG1 THR 310 HG23 -0.66 0.01 0.07 -0.04 1.22 0.59 3dfyG1 GLY 311 H -0.01 0.31 -0.29 -0.55 8.43 7.90 3dfyG1 GLY 311 HA2 0.05 0.10 0.30 -0.51 4.01 3.94 3dfyG1 GLY 311 HA3 -0.02 0.08 0.31 -0.51 4.01 3.87 3dfyG1 ALA 312 H -0.25 -0.05 -0.37 -0.55 8.40 7.18 3dfyG1 ALA 312 HA -0.23 0.25 0.45 -0.75 4.34 4.06 3dfyG1 ALA 312 HB3 -0.55 -0.01 -0.02 -0.04 1.41 0.78 3dfyG1 PHE 313 H -0.04 0.08 -0.31 -0.55 8.34 7.51 3dfyG1 PHE 313 HA -0.03 0.24 0.87 -0.75 4.62 4.94 3dfyG1 PHE 313 HB2 -0.40 -0.00 -0.10 -0.04 3.15 2.61 3dfyG1 PHE 313 HB3 -0.28 0.07 -0.07 -0.04 3.06 2.74 3dfyG1 PHE 313 HD2 0.09 0.01 -0.37 -0.04 7.28 6.97 3dfyG1 PHE 313 HE2 0.19 0.02 -0.20 -0.04 7.38 7.35 3dfyG1 PHE 313 HZ 0.43 -0.03 -0.16 -0.04 7.32 7.52 3dfyG1 GLU 314 H 0.11 0.54 0.37 -0.55 8.60 9.08 3dfyG1 GLU 314 HA -0.14 0.14 0.56 -0.75 4.29 4.09 3dfyG1 GLU 314 HB2 0.26 -0.01 0.17 -0.04 2.09 2.46 3dfyG1 GLU 314 HB3 -0.36 -0.02 -0.00 -0.04 1.99 1.57 3dfyG1 GLU 314 HG2 -0.02 0.01 0.10 -0.04 2.34 2.39 3dfyG1 GLU 314 HG3 0.09 -0.01 0.05 -0.04 2.34 2.43 3dfyG1 PHE 315 H 0.12 0.15 0.17 -0.55 8.34 8.23 3dfyG1 PHE 315 HA 0.05 0.29 0.86 -0.75 4.62 5.06 3dfyG1 PHE 315 HB2 0.00 -0.09 -0.04 -0.04 3.15 2.98 3dfyG1 PHE 315 HB3 0.01 -0.04 -0.11 -0.04 3.06 2.87 3dfyG1 PHE 315 HD2 0.04 -0.03 -0.11 -0.04 7.28 7.14 3dfyG1 PHE 315 HE2 0.06 0.05 -0.09 -0.04 7.38 7.36 3dfyG1 PHE 315 HZ 0.04 0.03 -0.06 -0.04 7.32 7.29 3dfyG1 HIS 316 H 0.30 0.38 0.17 -0.55 8.41 8.71 3dfyG1 HIS 316 HA 0.01 0.11 0.99 -0.75 4.63 5.00 3dfyG1 HIS 316 HB2 0.06 0.29 0.02 -0.04 3.26 3.59 3dfyG1 HIS 316 HB3 -0.01 -0.10 -0.09 -0.04 3.20 2.97 3dfyG1 HIS 316 HD2 -0.04 -0.08 -0.12 -0.04 6.97 6.69 3dfyG1 HIS 316 HE1 0.06 0.23 -0.13 -0.04 7.75 7.87 3dfyG1 ASP 317 H 0.02 0.88 0.19 -0.55 8.40 8.94 3dfyG1 ASP 317 HA 0.06 0.09 0.80 -0.75 4.63 4.83 3dfyG1 ASP 317 HB2 0.01 0.04 -0.10 -0.04 2.71 2.62 3dfyG1 ASP 317 HB3 -0.01 0.04 0.13 -0.04 2.70 2.83 3dfyG1 LEU 318 H 0.09 0.32 -0.31 -0.55 8.37 7.92 3dfyG1 LEU 318 HA 0.03 0.04 0.70 -0.75 4.35 4.36 3dfyG1 LEU 318 HB2 0.03 0.12 0.03 -0.04 1.64 1.79 3dfyG1 LEU 318 HB3 -0.04 -0.07 -0.02 -0.04 1.64 1.48 3dfyG1 LEU 318 HG 0.03 -0.04 -0.34 -0.04 1.64 1.24 3dfyG1 LEU 318 HD13 -0.07 0.02 -0.23 -0.04 0.93 0.61 3dfyG1 LEU 318 HD23 -0.08 -0.00 -0.32 -0.04 0.89 0.45 3dfyG1 ASP 319 H 0.06 0.14 -0.16 -0.55 8.40 7.89 3dfyG1 ASP 319 HA 0.11 0.32 0.92 -0.75 4.63 5.23 3dfyG1 ASP 319 HB2 -0.08 0.05 0.11 -0.04 2.71 2.75 3dfyG1 ASP 319 HB3 -0.02 0.35 -0.08 -0.04 2.70 2.91 3dfyG1 SER 320 H 0.10 0.05 -0.07 -0.55 8.46 7.99 3dfyG1 SER 320 HA 0.08 0.13 0.30 -0.75 4.49 4.24 3dfyG1 SER 320 HB2 0.05 0.04 -0.07 -0.04 3.95 3.93 3dfyG1 SER 320 HB3 0.05 0.12 -0.00 -0.04 3.93 4.06 3dfyG1 HIS 321 H 0.45 0.03 -0.38 -0.55 8.41 7.97 3dfyG1 HIS 321 HA -0.07 0.10 0.35 -0.75 4.63 4.25 3dfyG1 HIS 321 HB2 0.01 -0.09 -0.14 -0.04 3.26 3.00 3dfyG1 HIS 321 HB3 -0.02 -0.01 -0.47 -0.04 3.20 2.66 3dfyG1 HIS 321 HD2 0.33 -0.04 -0.14 -0.04 6.97 7.07 3dfyG1 HIS 321 HE1 0.11 0.35 -0.02 -0.04 7.75 8.14 3dfyG1 LEU 322 H -0.20 0.36 -0.58 -0.55 8.37 7.41 3dfyG1 LEU 322 HA -0.16 0.14 0.58 -0.75 4.35 4.16 3dfyG1 LEU 322 HB2 -0.11 0.11 0.07 -0.04 1.64 1.67 3dfyG1 LEU 322 HB3 -0.06 0.03 0.10 -0.04 1.64 1.66 3dfyG1 LEU 322 HG -0.60 -0.17 -0.04 -0.04 1.64 0.79 3dfyG1 LEU 322 HD13 0.13 0.01 -0.01 -0.04 0.93 1.03 3dfyG1 LEU 322 HD23 -0.18 0.01 -0.09 -0.04 0.89 0.59 3dfyG1 MET 323 H 0.00 0.32 -0.29 -0.55 8.47 7.96 3dfyG1 MET 323 HA 0.06 0.13 0.71 -0.75 4.52 4.67 3dfyG1 MET 323 HB2 0.24 0.08 0.03 -0.04 2.15 2.46 3dfyG1 MET 323 HB3 0.23 -0.09 0.11 -0.04 2.03 2.25 3dfyG1 MET 323 HG2 0.04 0.14 -0.03 -0.04 2.63 2.74 3dfyG1 MET 323 HG3 0.09 -0.09 -0.05 -0.04 2.56 2.46 3dfyG1 MET 323 HE3 -0.03 0.00 -0.01 -0.04 2.10 2.03 3dfyG1 LEU 324 H -0.02 0.11 -0.34 -0.55 8.37 7.57 3dfyG1 LEU 324 HA -0.07 0.22 0.81 -0.75 4.35 4.56 3dfyG1 LEU 324 HB2 -0.09 -0.05 -0.06 -0.04 1.64 1.39 3dfyG1 LEU 324 HB3 -0.08 -0.03 -0.04 -0.04 1.64 1.45 3dfyG1 LEU 324 HG -0.18 0.13 -0.15 -0.04 1.64 1.40 3dfyG1 LEU 324 HD13 -0.25 -0.03 -0.21 -0.04 0.93 0.40 3dfyG1 LEU 324 HD23 -0.81 0.01 -0.26 -0.04 0.89 -0.21 3dfyG1 LYS 325 H 0.02 0.43 0.17 -0.55 8.42 8.49 3dfyG1 LYS 325 HA 0.04 0.20 0.92 -0.75 4.32 4.72 3dfyG1 LYS 325 HB2 0.04 -0.04 -0.04 -0.04 1.87 1.79 3dfyG1 LYS 325 HB3 0.04 0.06 -0.11 -0.04 1.79 1.74 3dfyG1 LYS 325 HG2 0.03 0.41 0.17 -0.04 1.46 2.04 3dfyG1 LYS 325 HG3 0.04 -0.15 0.14 -0.04 1.46 1.45 3dfyG1 LYS 325 HD2 0.03 -0.09 0.02 -0.04 1.69 1.60 3dfyG1 LYS 325 HD3 0.03 -0.04 -0.03 -0.04 1.68 1.60 3dfyG1 LYS 325 HE2 0.05 0.40 -0.10 -0.04 2.99 3.29 3dfyG1 LYS 325 HE3 0.03 -0.08 -0.02 -0.04 2.99 2.88 3dfyG1 GLU 326 H 0.05 0.34 0.07 -0.55 8.60 8.51 3dfyG1 GLU 326 HA 0.09 0.13 0.88 -0.75 4.29 4.63 3dfyG1 GLU 326 HB2 0.07 0.02 -0.03 -0.04 2.09 2.11 3dfyG1 GLU 326 HB3 0.07 0.05 -0.06 -0.04 1.99 2.02 3dfyG1 GLU 326 HG2 0.22 0.12 -0.09 -0.04 2.34 2.55 3dfyG1 GLU 326 HG3 0.03 0.04 -0.40 -0.04 2.34 1.97 3dfyG1 GLU 327 H 0.04 0.16 0.11 -0.55 8.60 8.36 3dfyG1 GLU 327 HA 0.03 0.12 0.44 -0.75 4.29 4.13 3dfyG1 GLU 327 HB2 0.02 0.04 0.03 -0.04 2.09 2.14 3dfyG1 GLU 327 HB3 0.02 0.03 0.10 -0.04 1.99 2.09 3dfyG1 GLU 327 HG2 0.02 -0.06 0.16 -0.04 2.34 2.43 3dfyG1 GLU 327 HG3 0.02 0.00 0.04 -0.04 2.34 2.36 3dfyG1 VAL 328 H 0.04 0.03 -0.19 -0.55 8.24 7.57 3dfyG1 VAL 328 HA 0.05 0.24 1.01 -0.75 4.13 4.68 3dfyG1 VAL 328 HB 0.02 0.02 -0.08 -0.04 2.12 2.03 3dfyG1 VAL 328 HG13 0.00 -0.04 0.01 -0.04 0.97 0.91 3dfyG1 VAL 328 HG23 0.01 0.06 -0.14 -0.04 0.95 0.84 3dfyG1 PHE 329 H 0.17 0.21 0.09 -0.55 8.34 8.26 3dfyG1 PHE 329 HA -0.03 -0.06 0.44 -0.75 4.62 4.22 3dfyG1 PHE 329 HB2 -0.05 0.08 0.13 -0.04 3.15 3.28 3dfyG1 PHE 329 HB3 -0.07 0.07 0.16 -0.04 3.06 3.18 3dfyG1 PHE 329 HD2 -0.09 0.07 -0.02 -0.04 7.28 7.20 3dfyG1 PHE 329 HE2 -0.28 0.13 -0.02 -0.04 7.38 7.17 3dfyG1 PHE 329 HZ -2.23 -0.03 -0.15 -0.04 7.32 4.87 3dfyG1 ARG 330 H -0.61 -0.05 0.14 -0.55 8.46 7.39 3dfyG1 ARG 330 HA -0.25 0.35 0.89 -0.75 4.34 4.58 3dfyG1 ARG 330 HB2 -0.22 -0.26 0.04 -0.04 1.90 1.42 3dfyG1 ARG 330 HB3 -0.18 0.04 0.13 -0.04 1.80 1.74 3dfyG1 ARG 330 HG2 -0.09 0.10 -0.20 -0.04 1.67 1.43 3dfyG1 ARG 330 HG3 -0.09 0.31 -0.17 -0.04 1.67 1.68 3dfyG1 ARG 330 HD2 -0.00 0.04 -0.01 -0.04 3.22 3.20 3dfyG1 ARG 330 HD3 -0.02 -0.18 0.00 -0.04 3.22 2.98 3dfyG1 GLY 331 H -2.29 0.07 -0.11 -0.55 8.43 5.56 3dfyG1 GLY 331 HA2 -0.26 0.13 0.60 -0.51 4.01 3.96 3dfyG1 GLY 331 HA3 -0.87 0.03 0.22 -0.51 4.01 2.87 3dfyG1 LYS 332 H 0.22 0.10 0.05 -0.55 8.42 8.23 3dfyG1 LYS 332 HA 0.12 0.26 0.80 -0.75 4.32 4.74 3dfyG1 LYS 332 HB2 0.31 -0.07 0.19 -0.04 1.87 2.25 3dfyG1 LYS 332 HB3 0.23 0.02 0.22 -0.04 1.79 2.22 3dfyG1 LYS 332 HG2 0.07 0.09 -0.06 -0.04 1.46 1.53 3dfyG1 LYS 332 HG3 0.08 -0.02 -0.08 -0.04 1.46 1.40 3dfyG1 LYS 332 HD2 0.10 -0.07 0.07 -0.04 1.69 1.74 3dfyG1 LYS 332 HD3 0.09 0.03 0.05 -0.04 1.68 1.81 3dfyG1 LYS 332 HE2 0.07 0.04 -0.00 -0.04 2.99 3.06 3dfyG1 LYS 332 HE3 0.10 -0.02 0.01 -0.04 2.99 3.04 3dfyG1 PHE 333 H -0.03 0.35 -0.47 -0.55 8.34 7.64 3dfyG1 PHE 333 HA 0.06 0.13 0.56 -0.75 4.62 4.62 3dfyG1 PHE 333 HB2 -0.03 0.19 0.06 -0.04 3.15 3.33 3dfyG1 PHE 333 HB3 -0.05 -0.01 -0.22 -0.04 3.06 2.75 3dfyG1 PHE 333 HD2 0.07 0.04 -0.37 -0.04 7.28 6.97 3dfyG1 PHE 333 HE2 0.04 0.05 -0.16 -0.04 7.38 7.26 3dfyG1 PHE 333 HZ -0.08 -0.04 -0.15 -0.04 7.32 7.01 3dfyG1 ILE 334 H 0.24 0.77 0.26 -0.55 8.25 8.98 3dfyG1 ILE 334 HA -0.16 0.15 0.94 -0.75 4.18 4.36 3dfyG1 ILE 334 HB 0.04 -0.04 0.00 -0.04 1.89 1.85 3dfyG1 ILE 334 HG12 -0.03 0.04 -0.17 -0.04 1.49 1.29 3dfyG1 ILE 334 HG13 0.04 -0.12 -0.38 -0.04 1.21 0.72 3dfyG1 ILE 334 HG23 -0.05 0.01 -0.25 -0.04 0.93 0.60 3dfyG1 ILE 334 HD13 0.01 0.02 -0.24 -0.04 0.88 0.64 3dfyG1 GLN 335 H -0.28 0.18 0.13 -0.55 8.47 7.95 3dfyG1 GLN 335 HA 0.17 0.25 0.82 -0.75 4.36 4.85 3dfyG1 GLN 335 HB2 0.15 -0.12 0.00 -0.04 2.15 2.15 3dfyG1 GLN 335 HB3 -0.17 -0.03 0.17 -0.04 2.02 1.95 3dfyG1 GLN 335 HG2 0.12 -0.07 -0.04 -0.04 2.40 2.37 3dfyG1 GLN 335 HG3 0.06 0.11 -0.14 -0.04 2.39 2.38 3dfyG1 GLN 335 HE21 0.21 -0.11 -0.20 -0.04 6.97 6.83 3dfyG1 GLN 335 HE22 0.10 0.46 -0.10 -0.04 7.69 8.11 3dfyG1 ASP 336 H 0.01 0.98 0.14 -0.55 8.40 8.99 3dfyG1 ASP 336 HA -0.06 0.10 0.86 -0.75 4.63 4.78 3dfyG1 ASP 336 HB2 -0.04 -0.02 -0.15 -0.04 2.71 2.46 3dfyG1 ASP 336 HB3 -0.03 0.02 0.01 -0.04 2.70 2.65 3dfyG1 GLY 337 H -0.07 0.12 0.00 -0.55 8.43 7.94 3dfyG1 GLY 337 HA2 -0.16 0.06 0.34 -0.51 4.01 3.74 3dfyG1 GLY 337 HA3 -0.18 0.16 0.56 -0.51 4.01 4.03 3dfyG1 PRO 338 HA -0.20 0.06 0.51 -0.51 4.44 4.30 3dfyG1 PRO 338 HB2 -0.13 0.03 0.17 -0.04 2.28 2.31 3dfyG1 PRO 338 HB3 -1.32 -0.03 0.03 -0.04 2.02 0.66 3dfyG1 PRO 338 HG2 -0.19 0.01 0.01 -0.04 2.03 1.81 3dfyG1 PRO 338 HG3 -0.33 0.26 -0.09 -0.04 2.03 1.83 3dfyG1 PRO 338 HD2 -0.26 0.13 0.28 -0.04 3.68 3.79 3dfyG1 PRO 338 HD3 -0.59 0.18 0.07 -0.04 3.65 3.26 3dfyG1 ARG 339 H -0.09 0.44 -0.49 -0.55 8.46 7.76 3dfyG1 ARG 339 HA -0.03 0.25 1.15 -0.75 4.34 4.95 3dfyG1 ARG 339 HB2 -0.05 0.15 0.11 -0.04 1.90 2.07 3dfyG1 ARG 339 HB3 -0.04 -0.03 -0.01 -0.04 1.80 1.68 3dfyG1 ARG 339 HG2 -0.04 0.01 -0.11 -0.04 1.67 1.48 3dfyG1 ARG 339 HG3 -0.06 -0.06 -0.20 -0.04 1.67 1.31 3dfyG1 ARG 339 HD2 -0.04 -0.03 -0.04 -0.04 3.22 3.07 3dfyG1 ARG 339 HD3 -0.04 -0.01 -0.06 -0.04 3.22 3.07 3dfyG1 MET 340 H -0.06 0.60 0.38 -0.55 8.47 8.85 3dfyG1 MET 340 HA 0.08 0.46 1.07 -0.75 4.52 5.39 3dfyG1 MET 340 HB2 -0.15 -0.06 0.03 -0.04 2.15 1.93 3dfyG1 MET 340 HB3 -0.17 -0.06 -0.06 -0.04 2.03 1.70 3dfyG1 MET 340 HG2 -0.09 -0.11 -0.16 -0.04 2.63 2.23 3dfyG1 MET 340 HG3 0.12 0.18 -0.36 -0.04 2.56 2.46 3dfyG1 MET 340 HE3 -0.01 0.06 -0.21 -0.04 2.10 1.89 3dfyG1 ARG 341 H 0.09 0.44 0.35 -0.55 8.46 8.79 3dfyG1 ARG 341 HA -0.03 0.28 0.89 -0.75 4.34 4.73 3dfyG1 ARG 341 HB2 0.02 -0.08 -0.00 -0.04 1.90 1.79 3dfyG1 ARG 341 HB3 0.01 0.10 0.22 -0.04 1.80 2.08 3dfyG1 ARG 341 HG2 -0.02 0.16 0.15 -0.04 1.67 1.92 3dfyG1 ARG 341 HG3 -0.01 -0.13 -0.44 -0.04 1.67 1.04 3dfyG1 ARG 341 HD2 -0.00 0.03 -0.03 -0.04 3.22 3.18 3dfyG1 ARG 341 HD3 -0.01 -0.03 -0.08 -0.04 3.22 3.06 3dfyG1 VAL 342 H -0.00 0.34 0.24 -0.55 8.24 8.27 3dfyG1 VAL 342 HA 0.05 0.06 0.81 -0.75 4.13 4.29 3dfyG1 VAL 342 HB -0.12 -0.06 0.05 -0.04 2.12 1.95 3dfyG1 VAL 342 HG13 0.03 0.03 0.02 -0.04 0.97 1.01 3dfyG1 VAL 342 HG23 0.08 0.06 -0.00 -0.04 0.95 1.05 3dfyG1 LYS 343 H 0.10 0.14 0.01 -0.55 8.42 8.12 3dfyG1 LYS 343 HA 0.06 0.28 0.67 -0.75 4.32 4.57 3dfyG1 LYS 343 HB2 0.05 -0.00 -0.16 -0.04 1.87 1.72 3dfyG1 LYS 343 HB3 0.07 0.00 0.00 -0.04 1.79 1.83 3dfyG1 LYS 343 HG2 0.04 0.01 0.00 -0.04 1.46 1.47 3dfyG1 LYS 343 HG3 0.03 0.04 -0.01 -0.04 1.46 1.48 3dfyG1 LYS 343 HD2 0.02 -0.01 -0.08 -0.04 1.69 1.58 3dfyG1 LYS 343 HD3 0.03 -0.01 -0.05 -0.04 1.68 1.62 3dfyG1 LYS 343 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 3dfyG1 LYS 343 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.92