============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TRP 12 1.040 -8.829 17.374 15.109 -99.200 -91.000 TRP6 12 1.020 -7.916 17.293 17.292 -99.200 -91.000 PHE 30 1.000 -17.095 27.861 17.251 -99.200 -91.000 PHE 55 1.000 -2.274 33.762 20.734 -99.200 -91.000 PHE 62 1.000 -5.720 38.869 28.830 -99.200 -91.000 TYR 64 0.840 4.215 38.599 23.337 -99.200 -91.000 PHE 79 1.000 -27.452 28.012 11.741 -99.200 -91.000 TYR 82 0.840 -25.129 37.678 13.768 -99.200 -91.000 PHE 93 1.000 -30.802 29.607 14.915 -99.200 -91.000 TYR 106 0.840 -16.651 29.651 5.494 -99.200 -91.000 PHE 109 1.000 -13.607 36.080 8.849 -99.200 -91.000 PHE 125 1.000 -21.403 28.062 4.486 -99.200 -91.000 PHE 132 1.000 -12.627 16.119 17.768 -99.200 -91.000 TRP 136 1.040 -2.427 28.194 27.386 -99.200 -91.000 TRP6 136 1.020 -0.871 29.355 26.025 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dboA1 MET 1 HA 0.25 0.01 0.36 -0.75 4.52 4.38 2dboA1 MET 1 HB2 0.11 -0.11 0.05 -0.04 2.15 2.16 2dboA1 MET 1 HB3 0.12 -0.01 -0.06 -0.04 2.03 2.04 2dboA1 MET 1 HG2 0.04 0.10 -0.14 -0.04 2.63 2.58 2dboA1 MET 1 HG3 0.08 0.03 0.01 -0.04 2.56 2.64 2dboA1 MET 1 HE3 0.11 -0.01 -0.10 -0.04 2.10 2.06 2dboA1 ARG 2 H 0.14 0.61 0.33 -0.55 8.46 8.99 2dboA1 ARG 2 HA 0.01 0.30 1.15 -0.75 4.34 5.05 2dboA1 ARG 2 HB2 -0.34 -0.02 -0.22 -0.04 1.90 1.28 2dboA1 ARG 2 HB3 -0.44 -0.08 -0.04 -0.04 1.80 1.21 2dboA1 ARG 2 HG2 -0.16 -0.01 -0.11 -0.04 1.67 1.34 2dboA1 ARG 2 HG3 -0.11 0.01 -0.03 -0.04 1.67 1.50 2dboA1 ARG 2 HD2 -0.47 0.10 -0.09 -0.04 3.22 2.72 2dboA1 ARG 2 HD3 -0.20 -0.02 -0.06 -0.04 3.22 2.90 2dboA1 ALA 3 H -0.02 0.49 0.34 -0.55 8.40 8.67 2dboA1 ALA 3 HA 0.01 0.37 0.97 -0.75 4.34 4.94 2dboA1 ALA 3 HB3 0.04 -0.02 -0.13 -0.04 1.41 1.26 2dboA1 VAL 4 H 0.13 0.40 0.27 -0.55 8.24 8.50 2dboA1 VAL 4 HA 0.05 0.30 1.08 -0.75 4.13 4.81 2dboA1 VAL 4 HB 0.28 -0.07 0.18 -0.04 2.12 2.47 2dboA1 VAL 4 HG13 0.14 0.00 -0.15 -0.04 0.97 0.92 2dboA1 VAL 4 HG23 -0.03 -0.00 -0.09 -0.04 0.95 0.78 2dboA1 ILE 5 H 0.05 0.70 0.26 -0.55 8.25 8.71 2dboA1 ILE 5 HA 0.02 0.34 1.29 -0.75 4.18 5.07 2dboA1 ILE 5 HB 0.06 0.00 -0.02 -0.04 1.89 1.88 2dboA1 ILE 5 HG12 0.02 -0.09 -0.03 -0.04 1.49 1.35 2dboA1 ILE 5 HG13 0.02 0.04 -0.49 -0.04 1.21 0.74 2dboA1 ILE 5 HG23 0.06 0.01 -0.13 -0.04 0.93 0.83 2dboA1 ILE 5 HD13 0.06 -0.00 -0.11 -0.04 0.88 0.78 2dboA1 GLN 6 H -0.03 0.53 0.31 -0.55 8.47 8.74 2dboA1 GLN 6 HA -0.01 0.34 1.23 -0.75 4.36 5.17 2dboA1 GLN 6 HB2 -0.03 -0.07 0.08 -0.04 2.15 2.09 2dboA1 GLN 6 HB3 0.01 0.03 -0.04 -0.04 2.02 1.98 2dboA1 GLN 6 HG2 0.04 0.02 -0.16 -0.04 2.40 2.26 2dboA1 GLN 6 HG3 0.05 -0.02 -0.25 -0.04 2.39 2.13 2dboA1 GLN 6 HE21 0.20 -0.01 -0.09 -0.04 6.97 7.03 2dboA1 GLN 6 HE22 0.11 0.02 -0.11 -0.04 7.69 7.67 2dboA1 ARG 7 H -0.06 0.65 0.36 -0.55 8.46 8.87 2dboA1 ARG 7 HA -0.03 0.11 0.64 -0.75 4.34 4.30 2dboA1 ARG 7 HB2 -0.31 -0.02 0.17 -0.04 1.90 1.70 2dboA1 ARG 7 HB3 -0.17 -0.03 0.30 -0.04 1.80 1.86 2dboA1 ARG 7 HG2 0.03 -0.00 -0.07 -0.04 1.67 1.59 2dboA1 ARG 7 HG3 -0.60 0.02 0.09 -0.04 1.67 1.14 2dboA1 ARG 7 HD2 -0.81 -0.08 -0.01 -0.04 3.22 2.28 2dboA1 ARG 7 HD3 -0.73 0.02 -0.07 -0.04 3.22 2.41 2dboA1 VAL 8 H 0.17 0.62 0.45 -0.55 8.24 8.94 2dboA1 VAL 8 HA 0.17 0.20 1.22 -0.75 4.13 4.96 2dboA1 VAL 8 HB 0.12 -0.01 -0.01 -0.04 2.12 2.18 2dboA1 VAL 8 HG13 0.05 0.07 -0.24 -0.04 0.97 0.80 2dboA1 VAL 8 HG23 0.13 0.03 -0.47 -0.04 0.95 0.60 2dboA1 LYS 9 H 0.15 0.38 0.38 -0.55 8.42 8.77 2dboA1 LYS 9 HA 0.10 0.09 0.79 -0.75 4.32 4.55 2dboA1 LYS 9 HB2 0.03 -0.01 0.06 -0.04 1.87 1.90 2dboA1 LYS 9 HB3 0.02 0.01 0.06 -0.04 1.79 1.83 2dboA1 LYS 9 HG2 -0.13 -0.02 0.02 -0.04 1.46 1.29 2dboA1 LYS 9 HG3 -0.31 0.01 0.10 -0.04 1.46 1.22 2dboA1 LYS 9 HD2 -0.18 -0.00 -0.02 -0.04 1.69 1.44 2dboA1 LYS 9 HD3 -0.37 -0.00 0.00 -0.04 1.68 1.27 2dboA1 LYS 9 HE2 -1.53 0.02 -0.01 -0.04 2.99 1.43 2dboA1 LYS 9 HE3 -0.34 -0.02 -0.03 -0.04 2.99 2.56 2dboA1 LYS 10 H 0.13 0.13 0.26 -0.55 8.42 8.39 2dboA1 LYS 10 HA 0.15 0.27 0.62 -0.75 4.32 4.60 2dboA1 LYS 10 HB2 0.10 0.03 -0.23 -0.04 1.87 1.73 2dboA1 LYS 10 HB3 0.23 -0.08 -0.03 -0.04 1.79 1.87 2dboA1 LYS 10 HG2 0.42 -0.04 -0.06 -0.04 1.46 1.74 2dboA1 LYS 10 HG3 0.10 0.09 0.13 -0.04 1.46 1.73 2dboA1 LYS 10 HD2 0.05 0.00 -0.04 -0.04 1.69 1.65 2dboA1 LYS 10 HD3 0.20 -0.04 -0.07 -0.04 1.68 1.72 2dboA1 LYS 10 HE2 -0.11 0.02 -0.02 -0.04 2.99 2.83 2dboA1 LYS 10 HE3 -0.15 -0.01 -0.04 -0.04 2.99 2.75 2dboA1 SER 11 H 0.32 0.52 0.20 -0.55 8.46 8.95 2dboA1 SER 11 HA 0.17 0.18 0.61 -0.75 4.49 4.70 2dboA1 SER 11 HB2 0.09 0.00 -0.14 -0.04 3.95 3.86 2dboA1 SER 11 HB3 0.12 -0.01 -0.20 -0.04 3.93 3.80 2dboA1 TRP 12 H -0.11 0.48 0.37 -0.55 7.97 8.15 2dboA1 TRP 12 HA 0.07 0.17 0.68 -0.75 4.62 4.79 2dboA1 TRP 12 HB2 0.05 0.19 0.30 -0.04 3.23 3.73 2dboA1 TRP 12 HB3 0.03 -0.03 -0.02 -0.04 3.23 3.17 2dboA1 TRP 12 HD1 0.03 0.01 -0.30 -0.04 7.22 6.93 2dboA1 TRP 12 HE1 -0.48 -0.00 -0.11 -0.04 10.20 9.57 2dboA1 TRP 12 HE3 0.04 -0.11 -0.24 -0.04 7.59 7.23 2dboA1 TRP 12 HZ2 -0.63 0.01 -0.06 -0.04 7.44 6.72 2dboA1 TRP 12 HZ3 0.01 0.01 -0.18 -0.04 7.13 6.93 2dboA1 TRP 12 HH2 -0.10 0.02 -0.09 -0.04 7.19 6.98 2dboA1 VAL 13 H 0.30 0.60 0.35 -0.55 8.24 8.94 2dboA1 VAL 13 HA 0.08 0.20 0.99 -0.75 4.13 4.64 2dboA1 VAL 13 HB 0.14 0.06 0.08 -0.04 2.12 2.36 2dboA1 VAL 13 HG13 0.08 -0.04 -0.13 -0.04 0.97 0.84 2dboA1 VAL 13 HG23 0.06 0.00 -0.23 -0.04 0.95 0.74 2dboA1 GLU 14 H 0.18 0.42 0.24 -0.55 8.60 8.89 2dboA1 GLU 14 HA 0.19 0.21 0.85 -0.75 4.29 4.79 2dboA1 GLU 14 HB2 0.21 -0.03 -0.65 -0.04 2.09 1.58 2dboA1 GLU 14 HB3 0.41 0.03 -0.31 -0.04 1.99 2.09 2dboA1 GLU 14 HG2 0.55 0.16 0.06 -0.04 2.34 3.07 2dboA1 GLU 14 HG3 0.27 -0.16 -0.18 -0.04 2.34 2.22 2dboA1 VAL 15 H 0.11 0.84 0.17 -0.55 8.24 8.81 2dboA1 VAL 15 HA 0.07 0.13 0.98 -0.75 4.13 4.55 2dboA1 VAL 15 HB 0.06 0.07 0.17 -0.04 2.12 2.38 2dboA1 VAL 15 HG13 0.04 0.04 -0.05 -0.04 0.97 0.96 2dboA1 VAL 15 HG23 0.07 0.01 -0.07 -0.04 0.95 0.91 2dboA1 ASP 16 H 0.06 0.21 0.12 -0.55 8.40 8.24 2dboA1 ASP 16 HA 0.05 0.05 0.32 -0.75 4.63 4.29 2dboA1 ASP 16 HB2 0.04 0.22 0.14 -0.04 2.71 3.07 2dboA1 ASP 16 HB3 0.03 0.02 0.21 -0.04 2.70 2.92 2dboA1 GLY 17 H 0.10 0.01 -0.60 -0.55 8.43 7.40 2dboA1 GLY 17 HA2 0.11 -0.01 0.17 -0.51 4.01 3.77 2dboA1 GLY 17 HA3 0.07 0.21 0.61 -0.51 4.01 4.39 2dboA1 LYS 18 H 0.07 0.52 -0.48 -0.55 8.42 7.98 2dboA1 LYS 18 HA 0.05 0.14 0.80 -0.75 4.32 4.56 2dboA1 LYS 18 HB2 0.04 0.05 0.03 -0.04 1.87 1.95 2dboA1 LYS 18 HB3 0.04 0.02 0.01 -0.04 1.79 1.82 2dboA1 LYS 18 HG2 0.06 0.84 0.31 -0.04 1.46 2.62 2dboA1 LYS 18 HG3 0.06 -0.16 0.12 -0.04 1.46 1.44 2dboA1 LYS 18 HD2 0.04 -0.00 0.00 -0.04 1.69 1.69 2dboA1 LYS 18 HD3 0.04 -0.00 0.02 -0.04 1.68 1.69 2dboA1 LYS 18 HE2 0.04 -0.02 -0.00 -0.04 2.99 2.97 2dboA1 LYS 18 HE3 0.04 0.02 -0.01 -0.04 2.99 3.00 2dboA1 VAL 19 H 0.07 0.20 0.12 -0.55 8.24 8.08 2dboA1 VAL 19 HA 0.23 0.05 0.61 -0.75 4.13 4.27 2dboA1 VAL 19 HB 0.09 0.00 0.05 -0.04 2.12 2.22 2dboA1 VAL 19 HG13 -0.03 0.01 0.07 -0.04 0.97 0.98 2dboA1 VAL 19 HG23 0.12 0.01 -0.13 -0.04 0.95 0.91 2dboA1 VAL 20 H 0.17 0.68 0.46 -0.55 8.24 9.00 2dboA1 VAL 20 HA 0.08 0.22 1.00 -0.75 4.13 4.68 2dboA1 VAL 20 HB 0.09 0.00 0.15 -0.04 2.12 2.32 2dboA1 VAL 20 HG13 0.08 0.04 -0.07 -0.04 0.97 0.97 2dboA1 VAL 20 HG23 0.11 0.01 -0.11 -0.04 0.95 0.92 2dboA1 GLY 21 H 0.16 0.15 0.10 -0.55 8.43 8.29 2dboA1 GLY 21 HA2 0.09 0.04 0.52 -0.51 4.01 4.15 2dboA1 GLY 21 HA3 0.12 0.22 0.52 -0.51 4.01 4.36 2dboA1 SER 22 H 0.08 0.28 0.21 -0.55 8.46 8.48 2dboA1 SER 22 HA 0.24 0.24 1.00 -0.75 4.49 5.22 2dboA1 SER 22 HB2 0.04 -0.04 -0.16 -0.04 3.95 3.74 2dboA1 SER 22 HB3 -0.00 -0.01 -0.01 -0.04 3.93 3.86 2dboA1 ILE 23 H 0.17 0.55 0.32 -0.55 8.25 8.75 2dboA1 ILE 23 HA 0.05 0.12 0.70 -0.75 4.18 4.30 2dboA1 ILE 23 HB 0.07 -0.02 -0.13 -0.04 1.89 1.78 2dboA1 ILE 23 HG12 0.12 0.03 -0.17 -0.04 1.49 1.43 2dboA1 ILE 23 HG13 0.12 0.05 -0.38 -0.04 1.21 0.97 2dboA1 ILE 23 HG23 0.07 -0.02 -0.46 -0.04 0.93 0.48 2dboA1 ILE 23 HD13 0.09 -0.03 -0.47 -0.04 0.88 0.44 2dboA1 ASN 24 H 0.04 0.12 0.00 -0.55 8.53 8.15 2dboA1 ASN 24 HA 0.05 0.12 0.80 -0.75 4.76 4.98 2dboA1 ASN 24 HB2 0.01 0.06 0.22 -0.04 2.88 3.12 2dboA1 ASN 24 HB3 -0.00 0.02 0.26 -0.04 2.79 3.03 2dboA1 ASN 24 HD21 -0.02 0.00 -0.03 -0.04 7.03 6.94 2dboA1 ASN 24 HD22 -0.01 0.06 0.05 -0.04 7.74 7.79 2dboA1 GLU 25 H 0.02 0.05 0.19 -0.55 8.60 8.31 2dboA1 GLU 25 HA 0.13 0.10 0.49 -0.75 4.29 4.26 2dboA1 GLU 25 HB2 0.01 -0.02 0.24 -0.04 2.09 2.29 2dboA1 GLU 25 HB3 0.02 -0.02 0.22 -0.04 1.99 2.17 2dboA1 GLU 25 HG2 0.11 -0.01 -0.19 -0.04 2.34 2.22 2dboA1 GLU 25 HG3 0.33 0.05 0.14 -0.04 2.34 2.82 2dboA1 GLY 26 H 0.28 0.59 0.30 -0.55 8.43 9.05 2dboA1 GLY 26 HA2 0.19 -0.05 0.37 -0.51 4.01 4.01 2dboA1 GLY 26 HA3 0.13 0.22 0.68 -0.51 4.01 4.54 2dboA1 LEU 27 H 0.15 0.80 0.35 -0.55 8.37 9.12 2dboA1 LEU 27 HA 0.14 0.20 1.14 -0.75 4.35 5.07 2dboA1 LEU 27 HB2 0.14 -0.02 0.03 -0.04 1.64 1.74 2dboA1 LEU 27 HB3 0.10 0.02 -0.17 -0.04 1.64 1.54 2dboA1 LEU 27 HG 0.42 -0.06 -0.29 -0.04 1.64 1.68 2dboA1 LEU 27 HD13 0.18 -0.00 -0.08 -0.04 0.93 0.98 2dboA1 LEU 27 HD23 0.04 0.02 -0.12 -0.04 0.89 0.78 2dboA1 ASN 28 H 0.02 0.61 0.27 -0.55 8.53 8.89 2dboA1 ASN 28 HA -0.02 0.15 0.87 -0.75 4.76 5.01 2dboA1 ASN 28 HB2 -0.05 -0.01 -0.01 -0.04 2.88 2.77 2dboA1 ASN 28 HB3 -0.11 -0.03 0.18 -0.04 2.79 2.78 2dboA1 ASN 28 HD21 -0.24 -0.05 -0.22 -0.04 7.03 6.47 2dboA1 ASN 28 HD22 -0.09 0.00 -0.16 -0.04 7.74 7.45 2dboA1 VAL 29 H -0.04 0.93 0.29 -0.55 8.24 8.87 2dboA1 VAL 29 HA -0.01 0.23 1.14 -0.75 4.13 4.73 2dboA1 VAL 29 HB 0.12 -0.03 -0.03 -0.04 2.12 2.14 2dboA1 VAL 29 HG13 0.14 -0.02 -0.35 -0.04 0.97 0.70 2dboA1 VAL 29 HG23 0.11 0.00 -0.33 -0.04 0.95 0.70 2dboA1 PHE 30 H 0.08 0.68 0.25 -0.55 8.34 8.80 2dboA1 PHE 30 HA -0.00 0.23 0.78 -0.75 4.62 4.87 2dboA1 PHE 30 HB2 -0.03 0.06 0.35 -0.04 3.15 3.49 2dboA1 PHE 30 HB3 -0.06 -0.03 -0.02 -0.04 3.06 2.90 2dboA1 PHE 30 HD2 -0.04 0.09 -0.03 -0.04 7.28 7.26 2dboA1 PHE 30 HE2 -0.05 -0.01 -0.08 -0.04 7.38 7.19 2dboA1 PHE 30 HZ -0.07 -0.01 -0.07 -0.04 7.32 7.13 2dboA1 LEU 31 H 0.16 0.64 0.26 -0.55 8.37 8.88 2dboA1 LEU 31 HA -0.04 0.38 1.15 -0.75 4.35 5.09 2dboA1 LEU 31 HB2 -0.14 0.03 -0.19 -0.04 1.64 1.30 2dboA1 LEU 31 HB3 0.08 -0.12 -0.04 -0.04 1.64 1.52 2dboA1 LEU 31 HG -0.16 -0.05 -0.27 -0.04 1.64 1.11 2dboA1 LEU 31 HD13 -0.84 0.05 -0.13 -0.04 0.93 -0.02 2dboA1 LEU 31 HD23 -0.41 -0.01 -0.12 -0.04 0.89 0.30 2dboA1 GLY 32 H -0.01 0.74 0.30 -0.55 8.43 8.91 2dboA1 GLY 32 HA2 0.09 0.02 0.77 -0.51 4.01 4.37 2dboA1 GLY 32 HA3 0.04 0.04 0.26 -0.51 4.01 3.84 2dboA1 VAL 33 H 0.17 0.12 0.08 -0.55 8.24 8.06 2dboA1 VAL 33 HA 0.14 0.13 0.80 -0.75 4.13 4.45 2dboA1 VAL 33 HB 0.13 -0.04 0.07 -0.04 2.12 2.23 2dboA1 VAL 33 HG13 0.06 0.02 -0.12 -0.04 0.97 0.89 2dboA1 VAL 33 HG23 0.13 0.04 -0.11 -0.04 0.95 0.98 2dboA1 ARG 34 H 0.02 0.16 0.21 -0.55 8.46 8.29 2dboA1 ARG 34 HA -0.37 0.25 1.00 -0.75 4.34 4.47 2dboA1 ARG 34 HB2 -0.91 -0.02 -0.02 -0.04 1.90 0.91 2dboA1 ARG 34 HB3 -0.17 -0.05 0.10 -0.04 1.80 1.63 2dboA1 ARG 34 HG2 -0.26 0.49 0.05 -0.04 1.67 1.92 2dboA1 ARG 34 HG3 -0.75 -0.02 0.09 -0.04 1.67 0.95 2dboA1 ARG 34 HD2 -0.19 -0.03 -0.02 -0.04 3.22 2.94 2dboA1 ARG 34 HD3 -0.10 -0.03 0.01 -0.04 3.22 3.05 2dboA1 LYS 35 H -0.16 0.89 0.27 -0.55 8.42 8.87 2dboA1 LYS 35 HA -0.03 -0.08 0.46 -0.75 4.32 3.92 2dboA1 LYS 35 HB2 -0.06 0.01 0.12 -0.04 1.87 1.90 2dboA1 LYS 35 HB3 -0.03 -0.04 0.05 -0.04 1.79 1.73 2dboA1 LYS 35 HG2 -0.01 -0.17 -0.00 -0.04 1.46 1.23 2dboA1 LYS 35 HG3 -0.03 0.17 -0.40 -0.04 1.46 1.16 2dboA1 LYS 35 HD2 -0.02 0.04 0.08 -0.04 1.69 1.75 2dboA1 LYS 35 HD3 -0.01 -0.11 0.02 -0.04 1.68 1.54 2dboA1 LYS 35 HE2 0.01 -0.18 0.04 -0.04 2.99 2.81 2dboA1 LYS 35 HE3 0.02 0.25 0.06 -0.04 2.99 3.28 2dboA1 GLY 36 H -0.02 0.11 0.13 -0.55 8.43 8.11 2dboA1 GLY 36 HA2 -0.01 -0.02 0.37 -0.51 4.01 3.84 2dboA1 GLY 36 HA3 -0.02 0.20 0.80 -0.51 4.01 4.47 2dboA1 ASP 37 H -0.03 0.44 -0.46 -0.55 8.40 7.80 2dboA1 ASP 37 HA 0.03 -0.05 0.35 -0.75 4.63 4.20 2dboA1 ASP 37 HB2 0.02 0.22 0.16 -0.04 2.71 3.06 2dboA1 ASP 37 HB3 0.05 -0.04 -0.04 -0.04 2.70 2.63 2dboA1 THR 38 H 0.04 0.05 0.22 -0.55 8.28 8.05 2dboA1 THR 38 HA 0.03 0.29 0.91 -0.75 4.39 4.86 2dboA1 THR 38 HB 0.02 -0.06 0.24 -0.04 4.32 4.48 2dboA1 THR 38 HG23 0.02 0.07 -0.09 -0.04 1.22 1.17 2dboA1 GLU 39 H 0.03 0.24 0.19 -0.55 8.60 8.51 2dboA1 GLU 39 HA 0.04 0.12 0.46 -0.75 4.29 4.17 2dboA1 GLU 39 HB2 0.02 -0.01 0.15 -0.04 2.09 2.22 2dboA1 GLU 39 HB3 0.02 0.07 0.03 -0.04 1.99 2.07 2dboA1 GLU 39 HG2 0.02 -0.04 0.08 -0.04 2.34 2.36 2dboA1 GLU 39 HG3 0.01 0.06 0.07 -0.04 2.34 2.44 2dboA1 GLU 40 H 0.03 0.12 -0.07 -0.55 8.60 8.13 2dboA1 GLU 40 HA 0.03 0.11 0.41 -0.75 4.29 4.08 2dboA1 GLU 40 HB2 0.02 0.03 0.10 -0.04 2.09 2.20 2dboA1 GLU 40 HB3 0.03 0.01 0.00 -0.04 1.99 2.00 2dboA1 GLU 40 HG2 0.03 -0.02 -0.05 -0.04 2.34 2.26 2dboA1 GLU 40 HG3 0.02 0.03 0.06 -0.04 2.34 2.41 2dboA1 ASP 41 H 0.05 0.07 -0.41 -0.55 8.40 7.56 2dboA1 ASP 41 HA 0.07 0.11 0.39 -0.75 4.63 4.44 2dboA1 ASP 41 HB2 0.08 0.13 0.12 -0.04 2.71 3.01 2dboA1 ASP 41 HB3 0.09 0.08 0.03 -0.04 2.70 2.86 2dboA1 ILE 42 H 0.09 0.27 -0.25 -0.55 8.25 7.81 2dboA1 ILE 42 HA 0.27 0.03 0.39 -0.75 4.18 4.11 2dboA1 ILE 42 HB 0.07 0.21 0.19 -0.04 1.89 2.32 2dboA1 ILE 42 HG12 0.27 0.00 0.03 -0.04 1.49 1.75 2dboA1 ILE 42 HG13 0.13 0.04 0.09 -0.04 1.21 1.43 2dboA1 ILE 42 HG23 0.03 -0.01 -0.10 -0.04 0.93 0.82 2dboA1 ILE 42 HD13 0.09 -0.04 -0.02 -0.04 0.88 0.87 2dboA1 GLU 43 H 0.04 0.36 -0.13 -0.55 8.60 8.33 2dboA1 GLU 43 HA -0.00 0.04 0.35 -0.75 4.29 3.92 2dboA1 GLU 43 HB2 0.02 0.01 0.23 -0.04 2.09 2.30 2dboA1 GLU 43 HB3 0.02 0.04 -0.02 -0.04 1.99 1.98 2dboA1 GLU 43 HG2 -0.00 -0.01 0.00 -0.04 2.34 2.29 2dboA1 GLU 43 HG3 0.01 -0.04 -0.01 -0.04 2.34 2.25 2dboA1 LYS 44 H 0.04 0.67 0.07 -0.55 8.42 8.64 2dboA1 LYS 44 HA 0.03 0.02 0.33 -0.75 4.32 3.95 2dboA1 LYS 44 HB2 0.05 0.02 0.13 -0.04 1.87 2.03 2dboA1 LYS 44 HB3 0.04 -0.01 0.12 -0.04 1.79 1.90 2dboA1 LYS 44 HG2 0.03 0.03 0.07 -0.04 1.46 1.54 2dboA1 LYS 44 HG3 0.03 0.01 0.11 -0.04 1.46 1.57 2dboA1 LYS 44 HD2 0.03 -0.04 -0.02 -0.04 1.69 1.62 2dboA1 LYS 44 HD3 0.04 -0.06 -0.10 -0.04 1.68 1.51 2dboA1 LYS 44 HE2 0.04 0.04 0.10 -0.04 2.99 3.13 2dboA1 LYS 44 HE3 0.03 -0.01 0.04 -0.04 2.99 3.00 2dboA1 LEU 45 H 0.09 0.23 -0.99 -0.55 8.37 7.14 2dboA1 LEU 45 HA 0.10 0.11 0.71 -0.75 4.35 4.51 2dboA1 LEU 45 HB2 0.15 0.07 -0.04 -0.04 1.64 1.78 2dboA1 LEU 45 HB3 0.28 0.02 0.11 -0.04 1.64 2.01 2dboA1 LEU 45 HG 0.28 -0.04 -0.28 -0.04 1.64 1.56 2dboA1 LEU 45 HD13 0.10 -0.01 -0.27 -0.04 0.93 0.71 2dboA1 LEU 45 HD23 0.17 -0.02 -0.28 -0.04 0.89 0.72 2dboA1 VAL 46 H 0.05 0.84 0.23 -0.55 8.24 8.82 2dboA1 VAL 46 HA -0.08 -0.04 0.27 -0.75 4.13 3.54 2dboA1 VAL 46 HB -0.10 0.04 0.04 -0.04 2.12 2.06 2dboA1 VAL 46 HG13 -0.17 -0.01 -0.17 -0.04 0.97 0.58 2dboA1 VAL 46 HG23 -0.53 0.04 0.06 -0.04 0.95 0.47 2dboA1 ASN 47 H 0.02 0.39 -0.73 -0.55 8.53 7.66 2dboA1 ASN 47 HA 0.00 0.05 0.44 -0.75 4.76 4.49 2dboA1 ASN 47 HB2 0.01 0.18 -0.01 -0.04 2.88 3.02 2dboA1 ASN 47 HB3 0.02 0.03 -0.01 -0.04 2.79 2.78 2dboA1 ASN 47 HD21 0.01 -0.02 -0.08 -0.04 7.03 6.90 2dboA1 ASN 47 HD22 0.02 0.04 -0.13 -0.04 7.74 7.63 2dboA1 LYS 48 H 0.04 0.33 -0.03 -0.55 8.42 8.21 2dboA1 LYS 48 HA 0.04 0.01 0.31 -0.75 4.32 3.92 2dboA1 LYS 48 HB2 0.05 0.15 0.19 -0.04 1.87 2.21 2dboA1 LYS 48 HB3 0.04 -0.03 -0.06 -0.04 1.79 1.70 2dboA1 LYS 48 HG2 0.03 0.11 0.08 -0.04 1.46 1.64 2dboA1 LYS 48 HG3 0.03 -0.02 0.03 -0.04 1.46 1.45 2dboA1 LYS 48 HD2 0.02 -0.03 -0.00 -0.04 1.69 1.64 2dboA1 LYS 48 HD3 0.03 -0.06 -0.06 -0.04 1.68 1.55 2dboA1 LYS 48 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.91 2dboA1 LYS 48 HE3 0.02 0.07 0.02 -0.04 2.99 3.06 2dboA1 ILE 49 H 0.06 0.45 -0.44 -0.55 8.25 7.77 2dboA1 ILE 49 HA 0.08 0.03 0.32 -0.75 4.18 3.86 2dboA1 ILE 49 HB 0.08 0.11 -0.05 -0.04 1.89 1.99 2dboA1 ILE 49 HG12 0.19 -0.05 -0.19 -0.04 1.49 1.41 2dboA1 ILE 49 HG13 0.11 -0.03 -0.14 -0.04 1.21 1.11 2dboA1 ILE 49 HG23 0.11 -0.02 -0.22 -0.04 0.93 0.76 2dboA1 ILE 49 HD13 0.11 0.06 -0.20 -0.04 0.88 0.82 2dboA1 LEU 50 H 0.04 0.43 -0.16 -0.55 8.37 8.13 2dboA1 LEU 50 HA 0.06 -0.03 0.50 -0.75 4.35 4.13 2dboA1 LEU 50 HB2 0.01 0.25 0.25 -0.04 1.64 2.11 2dboA1 LEU 50 HB3 0.02 -0.05 0.01 -0.04 1.64 1.58 2dboA1 LEU 50 HG 0.01 -0.06 0.06 -0.04 1.64 1.61 2dboA1 LEU 50 HD13 0.01 -0.00 -0.03 -0.04 0.93 0.87 2dboA1 LEU 50 HD23 -0.03 0.05 0.03 -0.04 0.89 0.90 2dboA1 ASN 51 H 0.05 0.44 -0.26 -0.55 8.53 8.21 2dboA1 ASN 51 HA 0.06 0.09 0.88 -0.75 4.76 5.04 2dboA1 ASN 51 HB2 0.04 0.05 -0.02 -0.04 2.88 2.90 2dboA1 ASN 51 HB3 0.04 -0.04 0.12 -0.04 2.79 2.86 2dboA1 ASN 51 HD21 0.02 -0.04 -0.07 -0.04 7.03 6.90 2dboA1 ASN 51 HD22 0.02 -0.00 -0.13 -0.04 7.74 7.59 2dboA1 LEU 52 H 0.08 0.29 -0.34 -0.55 8.37 7.86 2dboA1 LEU 52 HA 0.06 0.04 0.44 -0.75 4.35 4.13 2dboA1 LEU 52 HB2 0.08 0.18 0.19 -0.04 1.64 2.04 2dboA1 LEU 52 HB3 0.08 -0.12 -0.01 -0.04 1.64 1.55 2dboA1 LEU 52 HG 0.04 0.07 -0.03 -0.04 1.64 1.68 2dboA1 LEU 52 HD13 0.04 -0.02 -0.10 -0.04 0.93 0.80 2dboA1 LEU 52 HD23 0.03 -0.02 -0.12 -0.04 0.89 0.74 2dboA1 ARG 53 H 0.07 0.20 0.05 -0.55 8.46 8.23 2dboA1 ARG 53 HA 0.15 0.07 -0.17 -0.75 4.34 3.64 2dboA1 ARG 53 HB2 0.08 0.08 -0.06 -0.04 1.90 1.95 2dboA1 ARG 53 HB3 0.04 -0.11 -0.60 -0.04 1.80 1.08 2dboA1 ARG 53 HG2 0.05 0.08 0.04 -0.04 1.67 1.79 2dboA1 ARG 53 HG3 0.02 0.01 -0.02 -0.04 1.67 1.64 2dboA1 ARG 53 HD2 0.03 0.07 -0.31 -0.04 3.22 2.97 2dboA1 ARG 53 HD3 0.05 -0.00 -0.09 -0.04 3.22 3.13 2dboA1 ILE 54 H 0.12 0.39 0.19 -0.55 8.25 8.40 2dboA1 ILE 54 HA 0.19 0.19 0.99 -0.75 4.18 4.81 2dboA1 ILE 54 HB -0.21 -0.04 0.05 -0.04 1.89 1.65 2dboA1 ILE 54 HG12 -0.08 0.12 0.00 -0.04 1.49 1.50 2dboA1 ILE 54 HG13 -0.81 0.02 -0.09 -0.04 1.21 0.29 2dboA1 ILE 54 HG23 0.08 -0.01 -0.20 -0.04 0.93 0.75 2dboA1 ILE 54 HD13 -0.27 -0.02 -0.07 -0.04 0.88 0.48 2dboA1 PHE 55 H 0.22 0.53 0.29 -0.55 8.34 8.84 2dboA1 PHE 55 HA -0.20 0.12 0.65 -0.75 4.62 4.43 2dboA1 PHE 55 HB2 0.15 0.01 -0.01 -0.04 3.15 3.26 2dboA1 PHE 55 HB3 0.10 0.04 0.04 -0.04 3.06 3.20 2dboA1 PHE 55 HD2 0.12 0.08 -0.05 -0.04 7.28 7.39 2dboA1 PHE 55 HE2 0.12 0.01 -0.03 -0.04 7.38 7.44 2dboA1 PHE 55 HZ 0.08 -0.01 -0.20 -0.04 7.32 7.15 2dboA1 GLU 56 H 0.00 0.25 0.25 -0.55 8.60 8.55 2dboA1 GLU 56 HA 0.11 0.14 0.92 -0.75 4.29 4.70 2dboA1 GLU 56 HB2 -0.08 0.19 0.07 -0.04 2.09 2.24 2dboA1 GLU 56 HB3 -0.28 -0.19 0.01 -0.04 1.99 1.48 2dboA1 GLU 56 HG2 -0.44 -0.07 0.12 -0.04 2.34 1.91 2dboA1 GLU 56 HG3 -0.04 0.05 -0.20 -0.04 2.34 2.11 2dboA1 ASP 57 H 0.15 0.29 0.17 -0.55 8.40 8.47 2dboA1 ASP 57 HA 0.18 0.24 0.78 -0.75 4.63 5.08 2dboA1 ASP 57 HB2 0.12 -0.07 0.22 -0.04 2.71 2.94 2dboA1 ASP 57 HB3 0.19 0.11 0.02 -0.04 2.70 2.98 2dboA1 GLU 58 H 0.09 0.17 0.14 -0.55 8.60 8.46 2dboA1 GLU 58 HA 0.07 0.21 0.60 -0.75 4.29 4.42 2dboA1 GLU 58 HB2 0.05 0.04 0.13 -0.04 2.09 2.27 2dboA1 GLU 58 HB3 0.07 -0.00 0.09 -0.04 1.99 2.10 2dboA1 GLU 58 HG2 0.04 0.04 -0.21 -0.04 2.34 2.18 2dboA1 GLU 58 HG3 0.04 0.02 0.00 -0.04 2.34 2.36 2dboA1 ARG 59 H 0.08 -0.03 -0.24 -0.55 8.46 7.72 2dboA1 ARG 59 HA 0.03 0.23 0.79 -0.75 4.34 4.64 2dboA1 ARG 59 HB2 0.06 -0.01 0.01 -0.04 1.90 1.92 2dboA1 ARG 59 HB3 0.03 0.05 0.06 -0.04 1.80 1.90 2dboA1 ARG 59 HG2 0.04 0.06 -0.04 -0.04 1.67 1.68 2dboA1 ARG 59 HG3 0.05 -0.14 -0.20 -0.04 1.67 1.34 2dboA1 ARG 59 HD2 0.05 -0.01 -0.02 -0.04 3.22 3.20 2dboA1 ARG 59 HD3 0.07 -0.00 -0.01 -0.04 3.22 3.24 2dboA1 GLY 60 H 0.04 0.09 -0.19 -0.55 8.43 7.83 2dboA1 GLY 60 HA2 0.00 0.06 0.39 -0.51 4.01 3.95 2dboA1 GLY 60 HA3 -0.01 0.11 0.28 -0.51 4.01 3.88 2dboA1 LYS 61 H -0.02 0.15 0.09 -0.55 8.42 8.09 2dboA1 LYS 61 HA -0.21 0.06 0.68 -0.75 4.32 4.09 2dboA1 LYS 61 HB2 -0.04 0.02 0.04 -0.04 1.87 1.84 2dboA1 LYS 61 HB3 -0.67 0.04 0.04 -0.04 1.79 1.16 2dboA1 LYS 61 HG2 -0.21 0.03 -0.05 -0.04 1.46 1.19 2dboA1 LYS 61 HG3 -0.08 -0.06 -0.06 -0.04 1.46 1.22 2dboA1 LYS 61 HD2 -0.04 -0.01 -0.01 -0.04 1.69 1.59 2dboA1 LYS 61 HD3 -0.22 0.03 -0.01 -0.04 1.68 1.44 2dboA1 LYS 61 HE2 -0.11 0.01 -0.04 -0.04 2.99 2.81 2dboA1 LYS 61 HE3 -0.04 -0.01 -0.05 -0.04 2.99 2.85 2dboA1 PHE 62 H -0.55 0.16 -0.14 -0.55 8.34 7.26 2dboA1 PHE 62 HA -0.07 0.07 0.08 -0.75 4.62 3.95 2dboA1 PHE 62 HB2 -0.06 0.10 0.01 -0.04 3.15 3.15 2dboA1 PHE 62 HB3 -0.06 0.08 0.22 -0.04 3.06 3.26 2dboA1 PHE 62 HD2 -0.08 0.08 -0.02 -0.04 7.28 7.22 2dboA1 PHE 62 HE2 -0.09 -0.03 0.00 -0.04 7.38 7.22 2dboA1 PHE 62 HZ -0.09 -0.00 0.01 -0.04 7.32 7.20 2dboA1 GLN 63 H -0.08 0.35 -0.02 -0.55 8.47 8.18 2dboA1 GLN 63 HA -0.11 0.21 0.78 -0.75 4.36 4.49 2dboA1 GLN 63 HB2 -0.39 -0.05 0.03 -0.04 2.15 1.70 2dboA1 GLN 63 HB3 -0.17 0.10 -0.29 -0.04 2.02 1.62 2dboA1 GLN 63 HG2 -0.25 0.10 -0.16 -0.04 2.40 2.05 2dboA1 GLN 63 HG3 -1.47 -0.02 -0.22 -0.04 2.39 0.64 2dboA1 GLN 63 HE21 -0.01 -0.07 -0.22 -0.04 6.97 6.64 2dboA1 GLN 63 HE22 -0.04 0.35 -0.00 -0.04 7.69 7.95 2dboA1 TYR 64 H 0.06 0.45 0.14 -0.55 8.29 8.39 2dboA1 TYR 64 HA 0.07 0.24 1.07 -0.75 4.56 5.18 2dboA1 TYR 64 HB2 0.15 -0.07 -0.10 -0.04 3.06 3.00 2dboA1 TYR 64 HB3 0.04 0.03 -0.04 -0.04 2.98 2.96 2dboA1 TYR 64 HD2 0.05 -0.01 -0.25 -0.04 7.15 6.91 2dboA1 TYR 64 HE2 0.03 -0.05 -0.13 -0.04 6.85 6.66 2dboA1 SER 65 H 0.20 0.09 0.10 -0.55 8.46 8.30 2dboA1 SER 65 HA 0.28 0.59 0.61 -0.75 4.49 5.21 2dboA1 SER 65 HB2 0.12 0.24 0.02 -0.04 3.95 4.29 2dboA1 SER 65 HB3 0.11 0.13 -0.36 -0.04 3.93 3.77 2dboA1 VAL 66 H 0.20 0.34 0.14 -0.55 8.24 8.36 2dboA1 VAL 66 HA -0.28 0.05 0.35 -0.75 4.13 3.49 2dboA1 VAL 66 HB 0.25 0.04 0.06 -0.04 2.12 2.43 2dboA1 VAL 66 HG13 0.07 0.05 0.06 -0.04 0.97 1.12 2dboA1 VAL 66 HG23 0.03 0.00 -0.17 -0.04 0.95 0.76 2dboA1 LEU 67 H 0.03 0.30 -0.02 -0.55 8.37 8.14 2dboA1 LEU 67 HA -0.02 0.12 0.42 -0.75 4.35 4.11 2dboA1 LEU 67 HB2 0.03 -0.07 0.13 -0.04 1.64 1.69 2dboA1 LEU 67 HB3 0.01 0.05 0.01 -0.04 1.64 1.67 2dboA1 LEU 67 HG 0.02 -0.01 0.12 -0.04 1.64 1.73 2dboA1 LEU 67 HD13 0.01 0.01 -0.02 -0.04 0.93 0.89 2dboA1 LEU 67 HD23 -0.00 0.01 0.04 -0.04 0.89 0.90 2dboA1 ASP 68 H 0.04 0.01 -0.18 -0.55 8.40 7.72 2dboA1 ASP 68 HA 0.02 0.05 0.31 -0.75 4.63 4.25 2dboA1 ASP 68 HB2 0.14 0.02 0.16 -0.04 2.71 2.98 2dboA1 ASP 68 HB3 0.17 0.06 -0.01 -0.04 2.70 2.87 2dboA1 ILE 69 H -0.14 0.42 -0.29 -0.55 8.25 7.69 2dboA1 ILE 69 HA -0.19 0.09 0.56 -0.75 4.18 3.88 2dboA1 ILE 69 HB -0.25 -0.02 0.08 -0.04 1.89 1.65 2dboA1 ILE 69 HG12 -1.30 -0.08 -0.10 -0.04 1.49 -0.03 2dboA1 ILE 69 HG13 -0.47 0.19 0.02 -0.04 1.21 0.90 2dboA1 ILE 69 HG23 -0.21 -0.02 -0.10 -0.04 0.93 0.56 2dboA1 ILE 69 HD13 -0.48 -0.02 -0.22 -0.04 0.88 0.12 2dboA1 LYS 70 H -0.10 0.52 -0.48 -0.55 8.42 7.81 2dboA1 LYS 70 HA -0.06 -0.01 0.40 -0.75 4.32 3.90 2dboA1 LYS 70 HB2 -0.07 0.08 -0.14 -0.04 1.87 1.70 2dboA1 LYS 70 HB3 -0.05 -0.10 0.25 -0.04 1.79 1.85 2dboA1 LYS 70 HG2 -0.04 -0.01 0.07 -0.04 1.46 1.44 2dboA1 LYS 70 HG3 -0.05 0.13 -0.06 -0.04 1.46 1.44 2dboA1 LYS 70 HD2 -0.03 -0.05 0.03 -0.04 1.69 1.60 2dboA1 LYS 70 HD3 -0.03 -0.04 0.01 -0.04 1.68 1.58 2dboA1 LYS 70 HE2 -0.03 -0.08 0.00 -0.04 2.99 2.84 2dboA1 LYS 70 HE3 -0.04 0.04 -0.01 -0.04 2.99 2.94 2dboA1 GLY 71 H -0.15 0.53 0.02 -0.55 8.43 8.28 2dboA1 GLY 71 HA2 -0.08 0.17 0.56 -0.51 4.01 4.15 2dboA1 GLY 71 HA3 -0.14 -0.09 0.30 -0.51 4.01 3.57 2dboA1 GLU 72 H 0.02 0.51 0.39 -0.55 8.60 8.98 2dboA1 GLU 72 HA 0.02 0.23 0.92 -0.75 4.29 4.71 2dboA1 GLU 72 HB2 0.04 0.03 0.01 -0.04 2.09 2.13 2dboA1 GLU 72 HB3 0.05 -0.01 0.01 -0.04 1.99 1.99 2dboA1 GLU 72 HG2 0.02 0.02 0.10 -0.04 2.34 2.44 2dboA1 GLU 72 HG3 0.01 0.07 -0.05 -0.04 2.34 2.33 2dboA1 ILE 73 H 0.04 0.73 0.40 -0.55 8.25 8.87 2dboA1 ILE 73 HA 0.08 0.25 1.09 -0.75 4.18 4.84 2dboA1 ILE 73 HB 0.05 0.03 0.03 -0.04 1.89 1.96 2dboA1 ILE 73 HG12 0.09 -0.03 -0.15 -0.04 1.49 1.36 2dboA1 ILE 73 HG13 0.05 -0.01 -0.61 -0.04 1.21 0.60 2dboA1 ILE 73 HG23 0.08 -0.02 -0.25 -0.04 0.93 0.71 2dboA1 ILE 73 HD13 0.04 -0.01 -0.15 -0.04 0.88 0.72 2dboA1 LEU 74 H 0.07 0.68 0.26 -0.55 8.37 8.83 2dboA1 LEU 74 HA 0.08 0.22 0.78 -0.75 4.35 4.67 2dboA1 LEU 74 HB2 0.08 0.03 -0.22 -0.04 1.64 1.49 2dboA1 LEU 74 HB3 0.03 -0.10 0.05 -0.04 1.64 1.57 2dboA1 LEU 74 HG 0.11 -0.01 -0.34 -0.04 1.64 1.36 2dboA1 LEU 74 HD13 0.06 -0.02 -0.39 -0.04 0.93 0.54 2dboA1 LEU 74 HD23 0.09 0.01 -0.60 -0.04 0.89 0.34 2dboA1 VAL 75 H 0.10 0.59 0.13 -0.55 8.24 8.52 2dboA1 VAL 75 HA 0.11 0.23 0.89 -0.75 4.13 4.61 2dboA1 VAL 75 HB 0.16 -0.01 0.12 -0.04 2.12 2.35 2dboA1 VAL 75 HG13 0.24 -0.02 -0.18 -0.04 0.97 0.97 2dboA1 VAL 75 HG23 0.20 0.03 -0.12 -0.04 0.95 1.02 2dboA1 VAL 76 H 0.09 0.85 0.34 -0.55 8.24 8.97 2dboA1 VAL 76 HA 0.17 0.02 0.92 -0.75 4.13 4.48 2dboA1 VAL 76 HB -0.02 0.03 -0.00 -0.04 2.12 2.08 2dboA1 VAL 76 HG13 0.15 0.03 -0.14 -0.04 0.97 0.98 2dboA1 VAL 76 HG23 0.02 -0.02 -0.37 -0.04 0.95 0.54 2dboA1 SER 77 H 0.07 0.12 0.06 -0.55 8.46 8.16 2dboA1 SER 77 HA 0.06 0.10 0.48 -0.75 4.49 4.38 2dboA1 SER 77 HB2 -0.44 0.02 0.07 -0.04 3.95 3.57 2dboA1 SER 77 HB3 -0.27 0.05 0.12 -0.04 3.93 3.78 2dboA1 GLN 78 H 0.02 0.71 0.28 -0.55 8.47 8.93 2dboA1 GLN 78 HA -0.11 0.07 0.65 -0.75 4.36 4.22 2dboA1 GLN 78 HB2 0.04 0.15 -0.26 -0.04 2.15 2.04 2dboA1 GLN 78 HB3 -0.05 -0.00 -0.11 -0.04 2.02 1.82 2dboA1 GLN 78 HG2 -0.63 0.05 -0.10 -0.04 2.40 1.68 2dboA1 GLN 78 HG3 -0.35 -0.21 -0.16 -0.04 2.39 1.63 2dboA1 GLN 78 HE21 -0.41 0.02 -0.03 -0.04 6.97 6.51 2dboA1 GLN 78 HE22 -1.21 0.02 -0.06 -0.04 7.69 6.40 2dboA1 PHE 79 H 0.13 0.19 0.08 -0.55 8.34 8.19 2dboA1 PHE 79 HA -0.03 0.03 0.47 -0.75 4.62 4.33 2dboA1 PHE 79 HB2 -0.10 0.09 0.13 -0.04 3.15 3.22 2dboA1 PHE 79 HB3 -0.17 -0.02 0.13 -0.04 3.06 2.96 2dboA1 PHE 79 HD2 -0.30 -0.01 -0.06 -0.04 7.28 6.87 2dboA1 PHE 79 HE2 -0.85 0.02 -0.09 -0.04 7.38 6.42 2dboA1 PHE 79 HZ -0.49 0.04 -0.07 -0.04 7.32 6.75 2dboA1 THR 80 H -0.79 0.06 -0.49 -0.55 8.28 6.51 2dboA1 THR 80 HA -0.88 0.12 0.29 -0.75 4.39 3.17 2dboA1 THR 80 HB -0.32 0.04 0.07 -0.04 4.32 4.07 2dboA1 THR 80 HG23 -1.04 -0.00 -0.04 -0.04 1.22 0.09 2dboA1 LEU 81 H -0.23 0.38 -0.54 -0.55 8.37 7.44 2dboA1 LEU 81 HA -0.21 0.11 0.46 -0.75 4.35 3.95 2dboA1 LEU 81 HB2 -0.23 0.01 -0.06 -0.04 1.64 1.31 2dboA1 LEU 81 HB3 -0.31 -0.02 -0.06 -0.04 1.64 1.21 2dboA1 LEU 81 HG -0.21 0.08 -0.14 -0.04 1.64 1.33 2dboA1 LEU 81 HD13 -0.07 -0.02 -0.26 -0.04 0.93 0.54 2dboA1 LEU 81 HD23 -0.23 -0.00 -0.11 -0.04 0.89 0.51 2dboA1 TYR 82 H 0.03 0.31 -0.39 -0.55 8.29 7.69 2dboA1 TYR 82 HA 0.03 0.22 0.71 -0.75 4.56 4.76 2dboA1 TYR 82 HB2 0.08 0.09 0.01 -0.04 3.06 3.20 2dboA1 TYR 82 HB3 0.09 -0.15 0.04 -0.04 2.98 2.92 2dboA1 TYR 82 HD2 0.03 -0.01 -0.21 -0.04 7.15 6.93 2dboA1 TYR 82 HE2 0.02 0.06 -0.22 -0.04 6.85 6.67 2dboA1 ALA 83 H 0.05 0.27 -0.55 -0.55 8.40 7.62 2dboA1 ALA 83 HA 0.13 0.24 0.65 -0.75 4.34 4.61 2dboA1 ALA 83 HB3 0.12 0.00 0.01 -0.04 1.41 1.50 2dboA1 ASN 84 H -0.26 0.72 0.37 -0.55 8.53 8.81 2dboA1 ASN 84 HA -0.04 0.17 0.84 -0.75 4.76 4.98 2dboA1 ASN 84 HB2 -0.04 0.05 -0.01 -0.04 2.88 2.84 2dboA1 ASN 84 HB3 -0.13 -0.14 0.23 -0.04 2.79 2.72 2dboA1 ASN 84 HD21 -0.02 0.05 -0.01 -0.04 7.03 7.01 2dboA1 ASN 84 HD22 -0.02 -0.03 -0.01 -0.04 7.74 7.64 2dboA1 VAL 85 H -0.05 0.25 0.07 -0.55 8.24 7.96 2dboA1 VAL 85 HA -0.09 0.24 0.81 -0.75 4.13 4.34 2dboA1 VAL 85 HB -0.05 0.11 0.08 -0.04 2.12 2.22 2dboA1 VAL 85 HG13 -0.06 0.00 -0.20 -0.04 0.97 0.67 2dboA1 VAL 85 HG23 -0.04 0.01 -0.12 -0.04 0.95 0.76 2dboA1 LYS 86 H -0.05 -0.04 -0.16 -0.55 8.42 7.61 2dboA1 LYS 86 HA -0.03 0.12 0.38 -0.75 4.32 4.04 2dboA1 LYS 86 HB2 -0.03 -0.08 0.04 -0.04 1.87 1.77 2dboA1 LYS 86 HB3 -0.02 0.05 0.00 -0.04 1.79 1.77 2dboA1 LYS 86 HG2 -0.02 -0.10 0.06 -0.04 1.46 1.36 2dboA1 LYS 86 HG3 -0.02 0.01 0.02 -0.04 1.46 1.44 2dboA1 LYS 86 HD2 -0.02 0.04 0.06 -0.04 1.69 1.73 2dboA1 LYS 86 HD3 -0.02 0.02 -0.02 -0.04 1.68 1.62 2dboA1 LYS 86 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.94 2dboA1 LYS 86 HE3 -0.01 0.02 0.00 -0.04 2.99 2.96 2dboA1 LYS 87 H -0.05 -0.02 -0.35 -0.55 8.42 7.45 2dboA1 LYS 87 HA -0.03 0.31 1.18 -0.75 4.32 5.03 2dboA1 LYS 87 HB2 -0.03 -0.15 0.18 -0.04 1.87 1.83 2dboA1 LYS 87 HB3 -0.02 0.04 0.03 -0.04 1.79 1.80 2dboA1 LYS 87 HG2 -0.03 0.02 -0.00 -0.04 1.46 1.40 2dboA1 LYS 87 HG3 -0.03 -0.05 -0.12 -0.04 1.46 1.22 2dboA1 LYS 87 HD2 -0.06 -0.06 -0.05 -0.04 1.69 1.48 2dboA1 LYS 87 HD3 -0.06 -0.06 0.08 -0.04 1.68 1.60 2dboA1 LYS 87 HE2 -0.08 0.01 0.02 -0.04 2.99 2.90 2dboA1 LYS 87 HE3 -0.05 0.01 0.01 -0.04 2.99 2.93 2dboA1 GLY 88 H -0.04 0.01 0.07 -0.55 8.43 7.93 2dboA1 GLY 88 HA2 -0.03 0.06 0.32 -0.51 4.01 3.86 2dboA1 GLY 88 HA3 -0.03 -0.05 0.38 -0.51 4.01 3.80 2dboA1 ARG 89 H -0.02 0.07 0.17 -0.55 8.46 8.12 2dboA1 ARG 89 HA -0.03 0.15 0.49 -0.75 4.34 4.19 2dboA1 ARG 89 HB2 -0.02 -0.06 0.10 -0.04 1.90 1.88 2dboA1 ARG 89 HB3 -0.02 0.02 0.06 -0.04 1.80 1.82 2dboA1 ARG 89 HG2 -0.02 0.06 0.05 -0.04 1.67 1.72 2dboA1 ARG 89 HG3 -0.02 -0.04 0.08 -0.04 1.67 1.65 2dboA1 ARG 89 HD2 -0.01 -0.03 0.04 -0.04 3.22 3.18 2dboA1 ARG 89 HD3 -0.01 0.00 0.02 -0.04 3.22 3.19 2dboA1 ARG 90 H -0.03 -0.08 -0.12 -0.55 8.46 7.67 2dboA1 ARG 90 HA -0.03 0.19 0.66 -0.75 4.34 4.40 2dboA1 ARG 90 HB2 -0.01 -0.02 0.04 -0.04 1.90 1.87 2dboA1 ARG 90 HB3 -0.03 -0.10 0.07 -0.04 1.80 1.70 2dboA1 ARG 90 HG2 -0.06 0.02 -0.32 -0.04 1.67 1.27 2dboA1 ARG 90 HG3 -0.02 0.11 0.00 -0.04 1.67 1.72 2dboA1 ARG 90 HD2 0.02 -0.02 -0.00 -0.04 3.22 3.17 2dboA1 ARG 90 HD3 0.00 -0.06 -0.02 -0.04 3.22 3.09 2dboA1 PRO 91 HA -0.21 0.26 0.60 -0.51 4.44 4.59 2dboA1 PRO 91 HB2 -0.43 -0.02 -0.06 -0.04 2.28 1.73 2dboA1 PRO 91 HB3 -0.12 0.04 -0.02 -0.04 2.02 1.89 2dboA1 PRO 91 HG2 -0.01 -0.03 0.05 -0.04 2.03 2.00 2dboA1 PRO 91 HG3 0.07 0.03 0.04 -0.04 2.03 2.12 2dboA1 PRO 91 HD2 -0.01 0.01 0.23 -0.04 3.68 3.87 2dboA1 PRO 91 HD3 -0.04 0.28 0.21 -0.04 3.65 4.05 2dboA1 SER 92 H -0.35 0.70 0.44 -0.55 8.46 8.70 2dboA1 SER 92 HA -0.38 0.18 0.83 -0.75 4.49 4.37 2dboA1 SER 92 HB2 -0.14 0.07 0.09 -0.04 3.95 3.93 2dboA1 SER 92 HB3 -0.16 0.02 0.21 -0.04 3.93 3.96 2dboA1 PHE 93 H -0.04 0.16 0.13 -0.55 8.34 8.04 2dboA1 PHE 93 HA 0.08 0.38 0.87 -0.75 4.62 5.19 2dboA1 PHE 93 HB2 0.16 0.02 0.05 -0.04 3.15 3.34 2dboA1 PHE 93 HB3 0.24 0.01 0.14 -0.04 3.06 3.40 2dboA1 PHE 93 HD2 0.10 0.04 -0.19 -0.04 7.28 7.19 2dboA1 PHE 93 HE2 -0.03 0.03 -0.09 -0.04 7.38 7.25 2dboA1 PHE 93 HZ -0.08 0.02 -0.10 -0.04 7.32 7.12 2dboA1 GLU 94 H 0.03 0.10 0.05 -0.55 8.60 8.23 2dboA1 GLU 94 HA 0.06 0.09 0.39 -0.75 4.29 4.07 2dboA1 GLU 94 HB2 0.02 0.02 0.03 -0.04 2.09 2.12 2dboA1 GLU 94 HB3 0.01 0.05 0.07 -0.04 1.99 2.09 2dboA1 GLU 94 HG2 0.00 0.06 0.06 -0.04 2.34 2.42 2dboA1 GLU 94 HG3 -0.00 -0.16 0.15 -0.04 2.34 2.28 2dboA1 GLU 95 H 0.07 0.08 -0.23 -0.55 8.60 7.98 2dboA1 GLU 95 HA -0.05 0.10 0.53 -0.75 4.29 4.13 2dboA1 GLU 95 HB2 0.05 0.09 0.01 -0.04 2.09 2.19 2dboA1 GLU 95 HB3 -0.23 -0.01 0.08 -0.04 1.99 1.78 2dboA1 GLU 95 HG2 -0.02 0.03 -0.02 -0.04 2.34 2.29 2dboA1 GLU 95 HG3 0.02 -0.11 -0.03 -0.04 2.34 2.19 2dboA1 ALA 96 H 0.16 0.26 -0.30 -0.55 8.40 7.97 2dboA1 ALA 96 HA 0.06 0.07 0.58 -0.75 4.34 4.30 2dboA1 ALA 96 HB3 0.28 0.02 0.13 -0.04 1.41 1.80 2dboA1 GLU 97 H 0.02 0.53 0.24 -0.55 8.60 8.85 2dboA1 GLU 97 HA 0.00 0.00 0.32 -0.75 4.29 3.86 2dboA1 GLU 97 HB2 0.00 0.04 -0.55 -0.04 2.09 1.55 2dboA1 GLU 97 HB3 0.06 -0.04 -0.15 -0.04 1.99 1.82 2dboA1 GLU 97 HG2 0.04 -0.03 -0.24 -0.04 2.34 2.06 2dboA1 GLU 97 HG3 0.04 0.18 -0.12 -0.04 2.34 2.39 2dboA1 GLU 98 H 0.01 0.05 0.15 -0.55 8.60 8.26 2dboA1 GLU 98 HA -0.00 0.20 0.45 -0.75 4.29 4.19 2dboA1 GLU 98 HB2 0.00 0.12 0.15 -0.04 2.09 2.31 2dboA1 GLU 98 HB3 0.01 -0.01 0.18 -0.04 1.99 2.12 2dboA1 GLU 98 HG2 0.02 -0.21 -0.75 -0.04 2.34 1.36 2dboA1 GLU 98 HG3 0.00 0.11 0.03 -0.04 2.34 2.44 2dboA1 PRO 99 HA 0.16 0.07 0.39 -0.51 4.44 4.55 2dboA1 PRO 99 HB2 0.09 0.06 0.02 -0.04 2.28 2.40 2dboA1 PRO 99 HB3 -0.03 0.07 0.12 -0.04 2.02 2.14 2dboA1 PRO 99 HG2 -0.00 -0.05 0.14 -0.04 2.03 2.08 2dboA1 PRO 99 HG3 -0.05 0.12 0.11 -0.04 2.03 2.16 2dboA1 PRO 99 HD2 -0.02 0.09 0.25 -0.04 3.68 3.96 2dboA1 PRO 99 HD3 -0.08 0.22 0.19 -0.04 3.65 3.94 2dboA1 LYS 100 H 0.03 0.16 -0.09 -0.55 8.42 7.97 2dboA1 LYS 100 HA 0.00 0.10 0.37 -0.75 4.32 4.04 2dboA1 LYS 100 HB2 0.01 -0.04 0.08 -0.04 1.87 1.88 2dboA1 LYS 100 HB3 -0.00 0.06 -0.02 -0.04 1.79 1.80 2dboA1 LYS 100 HG2 0.01 0.04 0.04 -0.04 1.46 1.51 2dboA1 LYS 100 HG3 0.01 -0.04 0.07 -0.04 1.46 1.46 2dboA1 LYS 100 HD2 0.00 -0.00 0.02 -0.04 1.69 1.67 2dboA1 LYS 100 HD3 0.00 0.03 0.01 -0.04 1.68 1.68 2dboA1 LYS 100 HE2 0.01 0.02 0.01 -0.04 2.99 2.98 2dboA1 LYS 100 HE3 0.00 -0.01 0.02 -0.04 2.99 2.97 2dboA1 ARG 101 H 0.01 0.11 -0.18 -0.55 8.46 7.85 2dboA1 ARG 101 HA -0.00 0.09 0.45 -0.75 4.34 4.12 2dboA1 ARG 101 HB2 0.01 -0.03 0.09 -0.04 1.90 1.94 2dboA1 ARG 101 HB3 0.02 0.05 -0.03 -0.04 1.80 1.80 2dboA1 ARG 101 HG2 0.01 -0.01 0.07 -0.04 1.67 1.69 2dboA1 ARG 101 HG3 0.01 0.03 0.03 -0.04 1.67 1.69 2dboA1 ARG 101 HD2 0.01 -0.02 -0.05 -0.04 3.22 3.13 2dboA1 ARG 101 HD3 0.02 -0.06 -0.16 -0.04 3.22 2.99 2dboA1 ALA 102 H 0.05 0.53 -0.28 -0.55 8.40 8.15 2dboA1 ALA 102 HA 0.08 -0.04 0.27 -0.75 4.34 3.90 2dboA1 ALA 102 HB3 0.19 0.01 -0.07 -0.04 1.41 1.50 2dboA1 LYS 103 H -0.14 0.74 -0.12 -0.55 8.42 8.35 2dboA1 LYS 103 HA -1.40 -0.02 0.39 -0.75 4.32 2.54 2dboA1 LYS 103 HB2 -0.85 0.03 0.09 -0.04 1.87 1.09 2dboA1 LYS 103 HB3 -0.31 0.09 0.12 -0.04 1.79 1.65 2dboA1 LYS 103 HG2 -0.29 -0.00 -0.13 -0.04 1.46 1.00 2dboA1 LYS 103 HG3 -1.08 -0.06 0.02 -0.04 1.46 0.29 2dboA1 LYS 103 HD2 -0.11 -0.01 -0.05 -0.04 1.69 1.48 2dboA1 LYS 103 HD3 -0.12 0.02 -0.03 -0.04 1.68 1.51 2dboA1 LYS 103 HE2 0.03 -0.03 -0.02 -0.04 2.99 2.94 2dboA1 LYS 103 HE3 0.03 0.03 -0.02 -0.04 2.99 2.98 2dboA1 GLU 104 H -0.10 0.40 -0.23 -0.55 8.60 8.12 2dboA1 GLU 104 HA -0.03 0.00 0.36 -0.75 4.29 3.86 2dboA1 GLU 104 HB2 -0.03 0.15 0.30 -0.04 2.09 2.47 2dboA1 GLU 104 HB3 0.00 -0.03 0.24 -0.04 1.99 2.16 2dboA1 GLU 104 HG2 -0.01 -0.04 0.02 -0.04 2.34 2.27 2dboA1 GLU 104 HG3 -0.02 0.01 0.06 -0.04 2.34 2.35 2dboA1 LEU 105 H 0.03 0.61 0.04 -0.55 8.37 8.50 2dboA1 LEU 105 HA 0.06 -0.04 0.31 -0.75 4.35 3.93 2dboA1 LEU 105 HB2 0.08 0.06 0.03 -0.04 1.64 1.77 2dboA1 LEU 105 HB3 0.10 -0.04 -0.06 -0.04 1.64 1.59 2dboA1 LEU 105 HG 0.04 0.05 -0.01 -0.04 1.64 1.67 2dboA1 LEU 105 HD13 0.05 0.02 -0.15 -0.04 0.93 0.80 2dboA1 LEU 105 HD23 0.05 -0.01 -0.14 -0.04 0.89 0.75 2dboA1 TYR 106 H 0.13 0.51 -0.62 -0.55 8.29 7.76 2dboA1 TYR 106 HA 0.07 -0.06 0.38 -0.75 4.56 4.19 2dboA1 TYR 106 HB2 0.09 -0.06 0.06 -0.04 3.06 3.11 2dboA1 TYR 106 HB3 -0.21 0.27 0.32 -0.04 2.98 3.32 2dboA1 TYR 106 HD2 -0.05 0.02 -0.04 -0.04 7.15 7.05 2dboA1 TYR 106 HE2 0.13 -0.01 -0.15 -0.04 6.85 6.78 2dboA1 GLU 107 H 0.03 0.79 0.15 -0.55 8.60 9.03 2dboA1 GLU 107 HA -0.28 0.01 0.45 -0.75 4.29 3.72 2dboA1 GLU 107 HB2 -0.03 0.04 0.11 -0.04 2.09 2.17 2dboA1 GLU 107 HB3 -0.04 -0.03 0.06 -0.04 1.99 1.93 2dboA1 GLU 107 HG2 0.09 -0.09 0.04 -0.04 2.34 2.34 2dboA1 GLU 107 HG3 -0.01 0.28 -0.01 -0.04 2.34 2.56 2dboA1 LYS 108 H 0.01 0.54 -0.15 -0.55 8.42 8.27 2dboA1 LYS 108 HA -0.01 0.04 0.43 -0.75 4.32 4.03 2dboA1 LYS 108 HB2 0.05 0.08 0.10 -0.04 1.87 2.06 2dboA1 LYS 108 HB3 0.02 -0.05 0.01 -0.04 1.79 1.73 2dboA1 LYS 108 HG2 0.00 -0.00 -0.01 -0.04 1.46 1.41 2dboA1 LYS 108 HG3 0.01 0.09 -0.03 -0.04 1.46 1.49 2dboA1 LYS 108 HD2 0.01 -0.01 -0.10 -0.04 1.69 1.55 2dboA1 LYS 108 HD3 0.03 -0.03 -0.11 -0.04 1.68 1.52 2dboA1 LYS 108 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.90 2dboA1 LYS 108 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 2dboA1 PHE 109 H 0.16 0.65 -0.14 -0.55 8.34 8.46 2dboA1 PHE 109 HA -0.01 -0.05 0.35 -0.75 4.62 4.16 2dboA1 PHE 109 HB2 0.03 0.00 0.11 -0.04 3.15 3.25 2dboA1 PHE 109 HB3 -0.03 0.21 0.19 -0.04 3.06 3.38 2dboA1 PHE 109 HD2 0.00 0.01 -0.17 -0.04 7.28 7.08 2dboA1 PHE 109 HE2 0.05 -0.01 -0.16 -0.04 7.38 7.22 2dboA1 PHE 109 HZ 0.05 0.01 -0.19 -0.04 7.32 7.16 2dboA1 VAL 110 H 0.02 0.52 -0.19 -0.55 8.24 8.04 2dboA1 VAL 110 HA -0.02 0.01 0.36 -0.75 4.13 3.72 2dboA1 VAL 110 HB -0.17 0.08 0.10 -0.04 2.12 2.10 2dboA1 VAL 110 HG13 -0.04 -0.00 -0.10 -0.04 0.97 0.78 2dboA1 VAL 110 HG23 -0.18 0.03 -0.01 -0.04 0.95 0.75 2dboA1 ASP 111 H -0.06 0.46 -0.28 -0.55 8.40 7.96 2dboA1 ASP 111 HA -0.05 0.03 0.46 -0.75 4.63 4.32 2dboA1 ASP 111 HB2 -0.04 0.10 0.28 -0.04 2.71 3.01 2dboA1 ASP 111 HB3 -0.04 -0.06 0.02 -0.04 2.70 2.58 2dboA1 LYS 112 H -0.10 0.74 0.02 -0.55 8.42 8.53 2dboA1 LYS 112 HA -0.07 -0.01 0.31 -0.75 4.32 3.79 2dboA1 LYS 112 HB2 -0.09 -0.01 0.08 -0.04 1.87 1.81 2dboA1 LYS 112 HB3 -0.23 0.09 0.08 -0.04 1.79 1.69 2dboA1 LYS 112 HG2 -0.07 -0.08 -0.11 -0.04 1.46 1.16 2dboA1 LYS 112 HG3 -0.10 0.02 -0.15 -0.04 1.46 1.19 2dboA1 LYS 112 HD2 -0.05 0.02 0.02 -0.04 1.69 1.64 2dboA1 LYS 112 HD3 -0.05 -0.00 0.01 -0.04 1.68 1.60 2dboA1 LYS 112 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.90 2dboA1 LYS 112 HE3 -0.02 -0.05 -0.04 -0.04 2.99 2.84 2dboA1 ILE 113 H -0.26 0.50 -0.26 -0.55 8.25 7.67 2dboA1 ILE 113 HA -0.15 0.04 0.41 -0.75 4.18 3.73 2dboA1 ILE 113 HB -0.47 0.05 0.07 -0.04 1.89 1.50 2dboA1 ILE 113 HG12 -0.06 -0.02 -0.02 -0.04 1.49 1.35 2dboA1 ILE 113 HG13 -0.13 0.02 0.06 -0.04 1.21 1.12 2dboA1 ILE 113 HG23 -0.08 0.06 -0.13 -0.04 0.93 0.74 2dboA1 ILE 113 HD13 -0.05 -0.02 -0.09 -0.04 0.88 0.67 2dboA1 LYS 114 H -0.08 0.49 -0.27 -0.55 8.42 8.01 2dboA1 LYS 114 HA -0.03 0.06 0.46 -0.75 4.32 4.05 2dboA1 LYS 114 HB2 -0.03 0.07 0.12 -0.04 1.87 1.99 2dboA1 LYS 114 HB3 -0.02 -0.05 0.13 -0.04 1.79 1.81 2dboA1 LYS 114 HG2 -0.03 -0.06 0.07 -0.04 1.46 1.39 2dboA1 LYS 114 HG3 -0.04 0.21 0.16 -0.04 1.46 1.74 2dboA1 LYS 114 HD2 -0.02 -0.07 0.02 -0.04 1.69 1.59 2dboA1 LYS 114 HD3 -0.01 -0.02 0.08 -0.04 1.68 1.69 2dboA1 LYS 114 HE2 -0.00 0.05 -0.02 -0.04 2.99 2.98 2dboA1 LYS 114 HE3 -0.02 -0.08 -0.10 -0.04 2.99 2.74 2dboA1 GLU 115 H -0.06 0.41 -0.48 -0.55 8.60 7.93 2dboA1 GLU 115 HA -0.03 0.02 0.39 -0.75 4.29 3.92 2dboA1 GLU 115 HB2 -0.05 0.44 0.17 -0.04 2.09 2.60 2dboA1 GLU 115 HB3 -0.03 -0.08 0.05 -0.04 1.99 1.88 2dboA1 GLU 115 HG2 -0.03 -0.06 0.03 -0.04 2.34 2.25 2dboA1 GLU 115 HG3 -0.04 0.08 0.03 -0.04 2.34 2.37 2dboA1 SER 116 H -0.04 0.45 -0.57 -0.55 8.46 7.75 2dboA1 SER 116 HA -0.02 0.01 0.40 -0.75 4.49 4.13 2dboA1 SER 116 HB2 -0.01 -0.07 0.10 -0.04 3.95 3.92 2dboA1 SER 116 HB3 -0.03 0.11 0.14 -0.04 3.93 4.12 2dboA1 GLY 117 H -0.02 0.55 -0.43 -0.55 8.43 7.98 2dboA1 GLY 117 HA2 -0.01 0.02 0.31 -0.51 4.01 3.81 2dboA1 GLY 117 HA3 -0.01 0.07 0.57 -0.51 4.01 4.13 2dboA1 LEU 118 H -0.01 -0.05 -0.45 -0.55 8.37 7.31 2dboA1 LEU 118 HA -0.01 0.12 0.45 -0.75 4.35 4.16 2dboA1 LEU 118 HB2 -0.00 -0.06 -0.09 -0.04 1.64 1.44 2dboA1 LEU 118 HB3 -0.00 0.17 0.09 -0.04 1.64 1.86 2dboA1 LEU 118 HG -0.01 -0.01 -0.14 -0.04 1.64 1.44 2dboA1 LEU 118 HD13 -0.00 0.01 -0.17 -0.04 0.93 0.73 2dboA1 LEU 118 HD23 -0.02 0.04 -0.08 -0.04 0.89 0.78 2dboA1 LYS 119 H -0.00 0.22 0.14 -0.55 8.42 8.22 2dboA1 LYS 119 HA 0.00 0.11 0.65 -0.75 4.32 4.33 2dboA1 LYS 119 HB2 0.00 0.04 0.12 -0.04 1.87 2.00 2dboA1 LYS 119 HB3 0.01 -0.05 0.22 -0.04 1.79 1.92 2dboA1 LYS 119 HG2 0.02 -0.00 -0.20 -0.04 1.46 1.24 2dboA1 LYS 119 HG3 0.01 0.01 0.03 -0.04 1.46 1.47 2dboA1 LYS 119 HD2 0.00 0.01 0.04 -0.04 1.69 1.70 2dboA1 LYS 119 HD3 0.02 -0.07 0.05 -0.04 1.68 1.63 2dboA1 LYS 119 HE2 0.02 0.03 0.03 -0.04 2.99 3.03 2dboA1 LYS 119 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 2dboA1 VAL 120 H 0.01 0.23 0.16 -0.55 8.24 8.09 2dboA1 VAL 120 HA 0.04 0.27 1.22 -0.75 4.13 4.91 2dboA1 VAL 120 HB 0.01 -0.01 -0.18 -0.04 2.12 1.89 2dboA1 VAL 120 HG13 -0.00 0.02 0.10 -0.04 0.97 1.05 2dboA1 VAL 120 HG23 0.03 -0.01 -0.16 -0.04 0.95 0.77 2dboA1 GLU 121 H 0.06 0.56 0.31 -0.55 8.60 8.98 2dboA1 GLU 121 HA 0.06 0.12 0.74 -0.75 4.29 4.45 2dboA1 GLU 121 HB2 0.08 -0.01 -0.02 -0.04 2.09 2.10 2dboA1 GLU 121 HB3 0.09 -0.10 0.21 -0.04 1.99 2.15 2dboA1 GLU 121 HG2 0.05 -0.01 -0.04 -0.04 2.34 2.30 2dboA1 GLU 121 HG3 0.07 0.27 0.06 -0.04 2.34 2.69 2dboA1 THR 122 H 0.09 0.31 0.32 -0.55 8.28 8.45 2dboA1 THR 122 HA 0.13 0.13 0.80 -0.75 4.39 4.70 2dboA1 THR 122 HB 0.22 -0.07 0.19 -0.04 4.32 4.63 2dboA1 THR 122 HG23 0.06 -0.01 -0.25 -0.04 1.22 0.97 2dboA1 GLY 123 H 0.22 0.27 0.24 -0.55 8.43 8.61 2dboA1 GLY 123 HA2 0.12 0.15 0.75 -0.51 4.01 4.53 2dboA1 GLY 123 HA3 0.12 -0.04 0.35 -0.51 4.01 3.92 2dboA1 ILE 124 H 0.08 0.12 0.11 -0.55 8.25 8.01 2dboA1 ILE 124 HA 0.14 0.19 0.82 -0.75 4.18 4.58 2dboA1 ILE 124 HB 0.07 -0.04 0.03 -0.04 1.89 1.91 2dboA1 ILE 124 HG12 0.07 0.00 -0.01 -0.04 1.49 1.50 2dboA1 ILE 124 HG13 0.10 -0.00 0.09 -0.04 1.21 1.35 2dboA1 ILE 124 HG23 0.03 0.03 -0.26 -0.04 0.93 0.69 2dboA1 ILE 124 HD13 0.09 0.03 -0.08 -0.04 0.88 0.88 2dboA1 PHE 125 H 0.21 0.20 0.16 -0.55 8.34 8.36 2dboA1 PHE 125 HA -0.18 0.12 0.85 -0.75 4.62 4.66 2dboA1 PHE 125 HB2 -0.33 0.04 0.03 -0.04 3.15 2.86 2dboA1 PHE 125 HB3 -0.04 0.03 0.09 -0.04 3.06 3.10 2dboA1 PHE 125 HD2 -0.68 0.02 -0.18 -0.04 7.28 6.40 2dboA1 PHE 125 HE2 -0.14 -0.00 -0.10 -0.04 7.38 7.10 2dboA1 PHE 125 HZ -0.07 -0.01 -0.08 -0.04 7.32 7.12 2dboA1 GLY 126 H -0.91 0.13 0.12 -0.55 8.43 7.22 2dboA1 GLY 126 HA2 -0.31 -0.03 0.35 -0.51 4.01 3.52 2dboA1 GLY 126 HA3 0.00 0.16 0.57 -0.51 4.01 4.23 2dboA1 ALA 127 H -0.10 0.19 -0.41 -0.55 8.40 7.53 2dboA1 ALA 127 HA -0.07 0.18 0.82 -0.75 4.34 4.52 2dboA1 ALA 127 HB3 -0.01 0.00 -0.06 -0.04 1.41 1.30 2dboA1 MET 128 H -0.03 0.11 0.13 -0.55 8.47 8.14 2dboA1 MET 128 HA -0.04 0.11 0.60 -0.75 4.52 4.44 2dboA1 MET 128 HB2 -0.01 -0.02 0.12 -0.04 2.15 2.20 2dboA1 MET 128 HB3 -0.02 0.06 0.01 -0.04 2.03 2.05 2dboA1 MET 128 HG2 -0.03 0.01 -0.01 -0.04 2.63 2.57 2dboA1 MET 128 HG3 -0.03 -0.01 0.03 -0.04 2.56 2.51 2dboA1 MET 128 HE3 -0.01 -0.00 0.01 -0.04 2.10 2.06 2dboA1 MET 129 H -0.02 0.24 0.26 -0.55 8.47 8.40 2dboA1 MET 129 HA 0.02 0.18 0.86 -0.75 4.52 4.82 2dboA1 MET 129 HB2 0.00 0.00 -0.03 -0.04 2.15 2.09 2dboA1 MET 129 HB3 0.03 -0.06 -0.03 -0.04 2.03 1.93 2dboA1 MET 129 HG2 0.03 0.02 -0.18 -0.04 2.63 2.46 2dboA1 MET 129 HG3 -0.00 0.09 -0.46 -0.04 2.56 2.15 2dboA1 MET 129 HE3 -0.03 0.01 0.09 -0.04 2.10 2.13 2dboA1 ASP 130 H 0.03 0.49 0.24 -0.55 8.40 8.61 2dboA1 ASP 130 HA -0.16 0.16 0.86 -0.75 4.63 4.74 2dboA1 ASP 130 HB2 0.08 0.05 0.21 -0.04 2.71 3.00 2dboA1 ASP 130 HB3 -0.08 0.00 0.11 -0.04 2.70 2.69 2dboA1 VAL 131 H -0.20 0.21 0.03 -0.55 8.24 7.73 2dboA1 VAL 131 HA -0.16 0.14 0.82 -0.75 4.13 4.18 2dboA1 VAL 131 HB -0.06 0.00 0.10 -0.04 2.12 2.12 2dboA1 VAL 131 HG13 -0.13 0.00 -0.29 -0.04 0.97 0.52 2dboA1 VAL 131 HG23 0.03 -0.00 -0.11 -0.04 0.95 0.82 2dboA1 PHE 132 H -0.32 0.91 0.44 -0.55 8.34 8.83 2dboA1 PHE 132 HA -0.41 0.11 0.81 -0.75 4.62 4.38 2dboA1 PHE 132 HB2 -2.25 -0.03 0.24 -0.04 3.15 1.07 2dboA1 PHE 132 HB3 -1.53 0.00 -0.02 -0.04 3.06 1.48 2dboA1 PHE 132 HD2 -0.59 0.06 -0.01 -0.04 7.28 6.70 2dboA1 PHE 132 HE2 -0.05 -0.02 -0.04 -0.04 7.38 7.23 2dboA1 PHE 132 HZ -0.00 -0.02 -0.07 -0.04 7.32 7.19 2dboA1 ILE 133 H -0.16 0.25 0.19 -0.55 8.25 7.98 2dboA1 ILE 133 HA -0.04 0.21 1.13 -0.75 4.18 4.72 2dboA1 ILE 133 HB -0.05 0.01 0.05 -0.04 1.89 1.86 2dboA1 ILE 133 HG12 -0.12 0.04 -0.22 -0.04 1.49 1.15 2dboA1 ILE 133 HG13 -0.14 -0.09 -0.69 -0.04 1.21 0.26 2dboA1 ILE 133 HG23 -0.01 -0.02 -0.24 -0.04 0.93 0.63 2dboA1 ILE 133 HD13 -0.10 0.00 -0.13 -0.04 0.88 0.61 2dboA1 GLU 134 H 0.07 0.48 0.20 -0.55 8.60 8.81 2dboA1 GLU 134 HA 0.07 0.16 0.83 -0.75 4.29 4.60 2dboA1 GLU 134 HB2 0.14 0.04 0.02 -0.04 2.09 2.25 2dboA1 GLU 134 HB3 0.11 -0.26 0.34 -0.04 1.99 2.15 2dboA1 GLU 134 HG2 0.08 0.01 -0.05 -0.04 2.34 2.33 2dboA1 GLU 134 HG3 0.08 0.05 0.02 -0.04 2.34 2.46 2dboA1 ASN 135 H 0.06 0.22 -0.06 -0.55 8.53 8.21 2dboA1 ASN 135 HA 0.10 0.36 0.71 -0.75 4.76 5.18 2dboA1 ASN 135 HB2 0.04 -0.03 -0.02 -0.04 2.88 2.83 2dboA1 ASN 135 HB3 0.05 -0.01 0.12 -0.04 2.79 2.91 2dboA1 ASN 135 HD21 0.01 -0.00 -0.32 -0.04 7.03 6.68 2dboA1 ASN 135 HD22 0.03 -0.00 -0.11 -0.04 7.74 7.61 2dboA1 TRP 136 H 0.29 0.38 0.27 -0.55 7.97 8.37 2dboA1 TRP 136 HA 0.01 0.04 0.57 -0.75 4.62 4.48 2dboA1 TRP 136 HB2 0.03 -0.03 0.00 -0.04 3.23 3.19 2dboA1 TRP 136 HB3 0.01 0.04 0.02 -0.04 3.23 3.26 2dboA1 TRP 136 HD1 0.00 -0.03 -0.05 -0.04 7.22 7.10 2dboA1 TRP 136 HE1 -0.00 0.00 -0.06 -0.04 10.20 10.10 2dboA1 TRP 136 HE3 0.09 0.05 -0.07 -0.04 7.59 7.62 2dboA1 TRP 136 HZ2 0.02 0.00 -0.04 -0.04 7.44 7.39 2dboA1 TRP 136 HZ3 0.22 0.01 0.04 -0.04 7.13 7.36 2dboA1 TRP 136 HH2 0.08 0.07 0.05 -0.04 7.19 7.35 2dboA1 GLY 137 H 0.23 0.20 0.07 -0.55 8.43 8.37 2dboA1 GLY 137 HA2 -0.12 0.00 0.31 -0.51 4.01 3.69 2dboA1 GLY 137 HA3 -0.18 0.17 0.69 -0.51 4.01 4.18 2dboA1 PRO 138 HA 0.01 0.07 -0.59 -0.51 4.44 3.42 2dboA1 PRO 138 HB2 0.02 -0.02 -0.14 -0.04 2.28 2.10 2dboA1 PRO 138 HB3 0.04 0.12 -0.03 -0.04 2.02 2.11 2dboA1 PRO 138 HG2 0.01 0.01 -0.01 -0.04 2.03 1.99 2dboA1 PRO 138 HG3 0.02 0.01 0.03 -0.04 2.03 2.05 2dboA1 PRO 138 HD2 0.01 0.10 0.42 -0.04 3.68 4.17 2dboA1 PRO 138 HD3 0.03 0.07 0.09 -0.04 3.65 3.80 2dboA1 VAL 139 H -0.05 0.23 0.00 -0.55 8.24 7.88 2dboA1 VAL 139 HA -0.04 0.21 1.00 -0.75 4.13 4.56 2dboA1 VAL 139 HB -0.20 -0.07 0.24 -0.04 2.12 2.05 2dboA1 VAL 139 HG13 -0.05 0.00 -0.11 -0.04 0.97 0.77 2dboA1 VAL 139 HG23 -0.30 0.05 -0.04 -0.04 0.95 0.62 2dboA1 THR 140 H -0.00 0.28 0.13 -0.55 8.28 8.15 2dboA1 THR 140 HA 0.00 0.32 1.11 -0.75 4.39 5.07 2dboA1 THR 140 HB 0.01 -0.00 0.02 -0.04 4.32 4.30 2dboA1 THR 140 HG23 0.03 -0.00 -0.19 -0.04 1.22 1.02 2dboA1 ILE 141 H 0.01 0.62 0.33 -0.55 8.25 8.66 2dboA1 ILE 141 HA -0.00 0.19 1.04 -0.75 4.18 4.66 2dboA1 ILE 141 HB 0.02 -0.03 0.03 -0.04 1.89 1.86 2dboA1 ILE 141 HG12 -0.00 -0.05 -0.29 -0.04 1.49 1.11 2dboA1 ILE 141 HG13 0.01 0.01 -0.11 -0.04 1.21 1.08 2dboA1 ILE 141 HG23 0.00 0.04 -0.05 -0.04 0.93 0.88 2dboA1 ILE 141 HD13 0.01 0.09 -0.12 -0.04 0.88 0.82 2dboA1 ILE 142 H -0.00 0.20 0.22 -0.55 8.25 8.12 2dboA1 ILE 142 HA 0.01 0.33 1.13 -0.75 4.18 4.90 2dboA1 ILE 142 HB -0.02 -0.01 0.09 -0.04 1.89 1.91 2dboA1 ILE 142 HG12 -0.03 0.01 -0.04 -0.04 1.49 1.39 2dboA1 ILE 142 HG13 -0.01 0.02 -0.12 -0.04 1.21 1.07 2dboA1 ILE 142 HG23 -0.04 -0.00 -0.06 -0.04 0.93 0.79 2dboA1 ILE 142 HD13 -0.01 -0.04 -0.11 -0.04 0.88 0.68 2dboA1 ILE 143 H 0.00 0.44 0.31 -0.55 8.25 8.46 2dboA1 ILE 143 HA 0.01 0.13 0.73 -0.75 4.18 4.30 2dboA1 ILE 143 HB 0.05 -0.06 -0.03 -0.04 1.89 1.81 2dboA1 ILE 143 HG12 0.03 -0.11 -0.83 -0.04 1.49 0.53 2dboA1 ILE 143 HG13 0.04 -0.02 -0.22 -0.04 1.21 0.97 2dboA1 ILE 143 HG23 0.05 0.01 -0.16 -0.04 0.93 0.78 2dboA1 ILE 143 HD13 0.02 0.07 0.06 -0.04 0.88 0.98 2dboA1 ASP 144 H 0.02 0.23 0.15 -0.55 8.40 8.26 2dboA1 ASP 144 HA 0.05 0.34 1.09 -0.75 4.63 5.36 2dboA1 ASP 144 HB2 0.03 0.02 0.05 -0.04 2.71 2.77 2dboA1 ASP 144 HB3 0.06 -0.18 -0.08 -0.04 2.70 2.46 2dboA1 SER 145 H 0.10 0.80 0.31 -0.55 8.46 9.13 2dboA1 SER 145 HA 0.07 0.16 0.52 -0.75 4.49 4.48 2dboA1 SER 145 HB2 0.07 -0.11 0.11 -0.04 3.95 3.98 2dboA1 SER 145 HB3 0.10 0.10 0.04 -0.04 3.93 4.13 2dboA1 ARG 146 H 0.08 0.18 -0.05 -0.55 8.46 8.12 2dboA1 ARG 146 HA 0.04 0.10 0.48 -0.75 4.34 4.20 2dboA1 ARG 146 HB2 0.07 0.02 0.01 -0.04 1.90 1.96 2dboA1 ARG 146 HB3 0.04 0.02 0.12 -0.04 1.80 1.95 2dboA1 ARG 146 HG2 0.09 0.06 0.06 -0.04 1.67 1.85 2dboA1 ARG 146 HG3 0.05 0.03 0.01 -0.04 1.67 1.72 2dboA1 ARG 146 HD2 0.03 0.02 -0.02 -0.04 3.22 3.21 2dboA1 ARG 146 HD3 0.05 -0.06 -0.20 -0.04 3.22 2.97 2dboA1 GLU 147 H 0.05 0.13 -1.08 -0.55 8.60 7.14 2dboA1 GLU 147 HA 0.02 0.20 0.77 -0.75 4.29 4.53 2dboA1 GLU 147 HB2 0.03 0.05 0.03 -0.04 2.09 2.15 2dboA1 GLU 147 HB3 0.02 0.03 0.13 -0.04 1.99 2.12 2dboA1 GLU 147 HG2 0.04 -0.02 -0.64 -0.04 2.34 1.67 2dboA1 GLU 147 HG3 0.04 -0.08 -0.13 -0.04 2.34 2.13 2dboA1 ILE 148 H 0.03 0.28 -0.24 -0.55 8.25 7.78 2dboA1 ILE 148 HA 0.02 0.23 0.64 -0.75 4.18 4.31 2dboA1 ILE 148 HB 0.03 -0.01 0.10 -0.04 1.89 1.97 2dboA1 ILE 148 HG12 0.04 0.09 0.07 -0.04 1.49 1.66 2dboA1 ILE 148 HG13 0.05 -0.00 -0.13 -0.04 1.21 1.09 2dboA1 ILE 148 HG23 0.03 0.05 -0.24 -0.04 0.93 0.74 2dboA1 ILE 148 HD13 0.05 -0.12 0.15 -0.04 0.88 0.91