============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. HIS 7 0.900 38.980 30.843 10.698 -99.200 -91.000 PHE 19 1.000 27.355 1.889 6.842 -99.200 -91.000 TRP 27 1.040 39.872 -13.936 0.501 -99.200 -91.000 TRP6 27 1.020 38.977 -13.090 -1.511 -99.200 -91.000 PHE 36 1.000 40.930 0.863 -1.516 -99.200 -91.000 TYR 39 0.840 33.189 -0.650 -5.803 -99.200 -91.000 TYR 43 0.840 41.525 11.271 3.597 -99.200 -91.000 PHE 63 1.000 33.140 4.107 8.377 -99.200 -91.000 PHE 66 1.000 35.242 5.936 -2.568 -99.200 -91.000 TYR 67 0.840 41.663 11.299 -3.180 -99.200 -91.000 HIS 80 0.900 22.278 6.637 -8.079 -99.200 -91.000 HIS 89 0.900 26.220 -20.186 -1.408 -99.200 -91.000 HIS 90 0.900 29.910 -16.873 -3.293 -99.200 -91.000 PHE 111 1.000 1.009 -3.945 -5.868 -99.200 -91.000 PHE 128 1.000 -2.610 2.111 3.967 -99.200 -91.000 PHE 131 1.000 -4.609 -0.046 9.628 -99.200 -91.000 PHE 152 1.000 2.984 1.012 -5.970 -99.200 -91.000 PHE 155 1.000 2.512 2.445 8.173 -99.200 -91.000 HIS 169 0.900 -3.585 -10.246 1.738 -99.200 -91.000 PHE 185 1.000 7.328 -4.278 4.073 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dhsA5 MET 1 HA 0.04 -0.01 0.14 -0.75 4.52 3.93 2dhsA5 MET 1 HB2 0.01 -0.02 -0.09 -0.04 2.15 2.01 2dhsA5 MET 1 HB3 0.03 -0.09 -0.03 -0.04 2.03 1.90 2dhsA5 MET 1 HG2 0.01 0.02 0.01 -0.04 2.63 2.63 2dhsA5 MET 1 HG3 0.02 0.01 -0.02 -0.04 2.56 2.52 2dhsA5 MET 1 HE3 0.08 -0.02 0.01 -0.04 2.10 2.12 2dhsA5 ASN 2 H 0.05 0.16 -0.00 -0.55 8.53 8.19 2dhsA5 ASN 2 HA -0.01 0.17 0.96 -0.75 4.76 5.12 2dhsA5 ASN 2 HB2 -0.03 0.07 -0.06 -0.04 2.88 2.83 2dhsA5 ASN 2 HB3 -0.06 -0.02 0.18 -0.04 2.79 2.84 2dhsA5 ASN 2 HD21 -0.08 -0.00 0.02 -0.04 7.03 6.93 2dhsA5 ASN 2 HD22 -0.19 -0.01 0.04 -0.04 7.74 7.54 2dhsA5 GLY 3 H -0.01 0.13 0.06 -0.55 8.43 8.07 2dhsA5 GLY 3 HA2 -0.01 0.04 0.29 -0.51 4.01 3.82 2dhsA5 GLY 3 HA3 -0.01 0.23 0.99 -0.51 4.01 4.70 2dhsA5 THR 4 H -0.00 0.10 0.01 -0.55 8.28 7.84 2dhsA5 THR 4 HA -0.01 0.20 0.90 -0.75 4.39 4.72 2dhsA5 THR 4 HB -0.01 0.04 0.13 -0.04 4.32 4.44 2dhsA5 THR 4 HG23 0.00 0.01 -0.20 -0.04 1.22 0.99 2dhsA5 LEU 5 H -0.00 0.23 -0.30 -0.55 8.37 7.76 2dhsA5 LEU 5 HA 0.02 0.25 0.70 -0.75 4.35 4.56 2dhsA5 LEU 5 HB2 0.04 0.08 0.08 -0.04 1.64 1.80 2dhsA5 LEU 5 HB3 0.02 -0.04 -0.04 -0.04 1.64 1.54 2dhsA5 LEU 5 HG 0.04 -0.16 -0.42 -0.04 1.64 1.06 2dhsA5 LEU 5 HD13 0.12 0.02 -0.06 -0.04 0.93 0.97 2dhsA5 LEU 5 HD23 0.03 0.06 -0.13 -0.04 0.89 0.81 2dhsA5 ASP 6 H -0.04 0.04 -0.32 -0.55 8.40 7.53 2dhsA5 ASP 6 HA -0.14 0.03 0.29 -0.75 4.63 4.05 2dhsA5 ASP 6 HB2 -0.07 -0.01 -0.22 -0.04 2.71 2.36 2dhsA5 ASP 6 HB3 -0.12 0.24 0.30 -0.04 2.70 3.08 2dhsA5 HIS 7 H 0.03 0.08 -1.12 -0.55 8.41 6.87 2dhsA5 HIS 7 HA 0.00 0.18 0.77 -0.75 4.63 4.83 2dhsA5 HIS 7 HB2 0.00 0.02 0.08 -0.04 3.26 3.32 2dhsA5 HIS 7 HB3 0.00 -0.00 0.08 -0.04 3.20 3.24 2dhsA5 HIS 7 HD2 0.00 0.14 -0.04 -0.04 6.97 7.02 2dhsA5 HIS 7 HE1 0.00 -0.02 -0.03 -0.04 7.75 7.66 2dhsA5 PRO 8 HA 0.03 0.10 0.46 -0.51 4.44 4.52 2dhsA5 PRO 8 HB2 0.01 0.21 -0.05 -0.04 2.28 2.41 2dhsA5 PRO 8 HB3 0.01 -0.03 0.05 -0.04 2.02 2.01 2dhsA5 PRO 8 HG2 0.00 0.04 -0.10 -0.04 2.03 1.93 2dhsA5 PRO 8 HG3 -0.01 0.12 -0.02 -0.04 2.03 2.09 2dhsA5 PRO 8 HD2 -0.02 0.24 -0.14 -0.04 3.68 3.71 2dhsA5 PRO 8 HD3 -0.03 -0.09 -0.27 -0.04 3.65 3.23 2dhsA5 ASP 9 H 0.03 0.11 -0.21 -0.55 8.40 7.78 2dhsA5 ASP 9 HA 0.03 0.00 0.28 -0.75 4.63 4.19 2dhsA5 ASP 9 HB2 0.04 -0.01 -0.22 -0.04 2.71 2.48 2dhsA5 ASP 9 HB3 0.02 0.29 0.16 -0.04 2.70 3.13 2dhsA5 GLN 10 H 0.01 0.56 -0.78 -0.55 8.47 7.72 2dhsA5 GLN 10 HA 0.01 0.15 0.75 -0.75 4.36 4.52 2dhsA5 GLN 10 HB2 0.01 0.03 0.05 -0.04 2.15 2.20 2dhsA5 GLN 10 HB3 0.01 -0.01 -0.17 -0.04 2.02 1.80 2dhsA5 GLN 10 HG2 0.00 0.06 -0.23 -0.04 2.40 2.19 2dhsA5 GLN 10 HG3 0.01 -0.04 -0.05 -0.04 2.39 2.26 2dhsA5 GLN 10 HE21 0.01 -0.10 -0.01 -0.04 6.97 6.82 2dhsA5 GLN 10 HE22 0.01 0.01 0.10 -0.04 7.69 7.77 2dhsA5 PRO 11 HA 0.00 0.00 0.47 -0.51 4.44 4.41 2dhsA5 PRO 11 HB2 0.01 0.00 0.03 -0.04 2.28 2.28 2dhsA5 PRO 11 HB3 0.02 0.01 0.08 -0.04 2.02 2.09 2dhsA5 PRO 11 HG2 0.01 0.03 0.08 -0.04 2.03 2.10 2dhsA5 PRO 11 HG3 0.01 0.04 0.04 -0.04 2.03 2.08 2dhsA5 PRO 11 HD2 0.01 0.11 0.20 -0.04 3.68 3.95 2dhsA5 PRO 11 HD3 0.01 0.16 0.20 -0.04 3.65 3.98 2dhsA5 ASP 12 H -0.01 0.11 0.18 -0.55 8.40 8.13 2dhsA5 ASP 12 HA -0.04 0.01 0.45 -0.75 4.63 4.30 2dhsA5 ASP 12 HB2 -0.01 0.26 0.03 -0.04 2.71 2.96 2dhsA5 ASP 12 HB3 -0.03 -0.18 0.07 -0.04 2.70 2.52 2dhsA5 LEU 13 H -0.03 0.13 0.08 -0.55 8.37 8.01 2dhsA5 LEU 13 HA -0.00 0.22 0.49 -0.75 4.35 4.30 2dhsA5 LEU 13 HB2 -0.00 0.01 0.18 -0.04 1.64 1.79 2dhsA5 LEU 13 HB3 -0.00 0.06 0.13 -0.04 1.64 1.79 2dhsA5 LEU 13 HG -0.03 -0.05 0.11 -0.04 1.64 1.63 2dhsA5 LEU 13 HD13 -0.01 0.01 0.03 -0.04 0.93 0.92 2dhsA5 LEU 13 HD23 -0.01 -0.02 -0.06 -0.04 0.89 0.76 2dhsA5 ASP 14 H -0.00 0.62 -0.65 -0.55 8.40 7.82 2dhsA5 ASP 14 HA 0.00 0.02 0.19 -0.75 4.63 4.08 2dhsA5 ASP 14 HB2 0.01 0.20 -0.01 -0.04 2.71 2.86 2dhsA5 ASP 14 HB3 0.01 -0.02 0.16 -0.04 2.70 2.80 2dhsA5 ALA 15 H -0.00 -0.02 -0.30 -0.55 8.40 7.53 2dhsA5 ALA 15 HA 0.02 0.07 0.30 -0.75 4.34 3.98 2dhsA5 ALA 15 HB3 0.01 -0.04 0.10 -0.04 1.41 1.44 2dhsA5 ILE 16 H 0.00 0.23 0.06 -0.55 8.25 7.99 2dhsA5 ILE 16 HA -0.01 0.10 0.32 -0.75 4.18 3.83 2dhsA5 ILE 16 HB 0.06 -0.03 -0.58 -0.04 1.89 1.30 2dhsA5 ILE 16 HG12 0.02 0.19 0.18 -0.04 1.49 1.83 2dhsA5 ILE 16 HG13 0.05 -0.03 0.00 -0.04 1.21 1.20 2dhsA5 ILE 16 HG23 -0.04 -0.06 -0.31 -0.04 0.93 0.49 2dhsA5 ILE 16 HD13 -0.02 -0.06 0.04 -0.04 0.88 0.81 2dhsA5 LYS 17 H -0.04 0.25 0.14 -0.55 8.42 8.22 2dhsA5 LYS 17 HA -0.09 0.21 1.07 -0.75 4.32 4.76 2dhsA5 LYS 17 HB2 -0.01 0.05 -0.06 -0.04 1.87 1.81 2dhsA5 LYS 17 HB3 -0.00 -0.05 0.11 -0.04 1.79 1.80 2dhsA5 LYS 17 HG2 0.05 -0.13 -0.19 -0.04 1.46 1.14 2dhsA5 LYS 17 HG3 0.05 0.09 0.03 -0.04 1.46 1.58 2dhsA5 LYS 17 HD2 -0.04 0.04 -0.06 -0.04 1.69 1.59 2dhsA5 LYS 17 HD3 -0.00 0.06 -0.04 -0.04 1.68 1.65 2dhsA5 LYS 17 HE2 0.00 0.05 -0.02 -0.04 2.99 2.98 2dhsA5 LYS 17 HE3 0.03 -0.26 -0.02 -0.04 2.99 2.71 2dhsA5 MET 18 H -0.10 0.51 0.35 -0.55 8.47 8.68 2dhsA5 MET 18 HA -0.04 0.10 1.13 -0.75 4.52 4.95 2dhsA5 MET 18 HB2 -0.54 0.03 -0.03 -0.04 2.15 1.57 2dhsA5 MET 18 HB3 -0.15 -0.16 0.06 -0.04 2.03 1.75 2dhsA5 MET 18 HG2 -0.08 0.03 -0.04 -0.04 2.63 2.50 2dhsA5 MET 18 HG3 -0.11 0.00 -0.15 -0.04 2.56 2.27 2dhsA5 MET 18 HE3 -0.04 -0.02 -0.16 -0.04 2.10 1.84 2dhsA5 PHE 19 H 0.12 0.77 0.45 -0.55 8.34 9.14 2dhsA5 PHE 19 HA 0.09 0.12 1.05 -0.75 4.62 5.12 2dhsA5 PHE 19 HB2 -0.02 -0.24 -0.12 -0.04 3.15 2.73 2dhsA5 PHE 19 HB3 -0.01 0.08 0.02 -0.04 3.06 3.11 2dhsA5 PHE 19 HD2 -0.04 -0.02 -0.23 -0.04 7.28 6.95 2dhsA5 PHE 19 HE2 -0.06 0.02 -0.10 -0.04 7.38 7.19 2dhsA5 PHE 19 HZ -0.02 0.02 -0.09 -0.04 7.32 7.20 2dhsA5 VAL 20 H 0.06 0.50 0.33 -0.55 8.24 8.58 2dhsA5 VAL 20 HA 0.13 0.18 1.14 -0.75 4.13 4.83 2dhsA5 VAL 20 HB 0.03 0.25 0.19 -0.04 2.12 2.54 2dhsA5 VAL 20 HG13 -0.01 0.01 -0.16 -0.04 0.97 0.76 2dhsA5 VAL 20 HG23 0.03 0.02 -0.06 -0.04 0.95 0.90 2dhsA5 GLY 21 H 0.08 0.63 0.27 -0.55 8.43 8.86 2dhsA5 GLY 21 HA2 0.10 0.14 1.02 -0.51 4.01 4.76 2dhsA5 GLY 21 HA3 0.09 0.01 0.28 -0.51 4.01 3.89 2dhsA5 GLN 22 H 0.04 0.29 0.23 -0.55 8.47 8.48 2dhsA5 GLN 22 HA 0.00 0.01 0.38 -0.75 4.36 4.00 2dhsA5 GLN 22 HB2 0.01 -0.09 -0.17 -0.04 2.15 1.86 2dhsA5 GLN 22 HB3 0.01 0.08 0.25 -0.04 2.02 2.31 2dhsA5 GLN 22 HG2 -0.01 0.28 0.24 -0.04 2.40 2.87 2dhsA5 GLN 22 HG3 -0.02 -0.06 0.07 -0.04 2.39 2.34 2dhsA5 GLN 22 HE21 -0.04 -0.05 -0.04 -0.04 6.97 6.81 2dhsA5 GLN 22 HE22 -0.05 0.01 0.01 -0.04 7.69 7.61 2dhsA5 VAL 23 H 0.02 0.32 0.01 -0.55 8.24 8.04 2dhsA5 VAL 23 HA 0.01 0.17 0.58 -0.75 4.13 4.14 2dhsA5 VAL 23 HB 0.02 0.04 -0.09 -0.04 2.12 2.05 2dhsA5 VAL 23 HG13 0.02 0.03 -0.17 -0.04 0.97 0.80 2dhsA5 VAL 23 HG23 0.02 -0.07 -0.16 -0.04 0.95 0.70 2dhsA5 PRO 24 HA -0.08 0.14 0.30 -0.51 4.44 4.29 2dhsA5 PRO 24 HB2 -0.20 -0.19 0.06 -0.04 2.28 1.91 2dhsA5 PRO 24 HB3 -0.27 0.07 0.07 -0.04 2.02 1.85 2dhsA5 PRO 24 HG2 -0.02 -0.01 0.03 -0.04 2.03 1.99 2dhsA5 PRO 24 HG3 -0.05 0.10 0.05 -0.04 2.03 2.08 2dhsA5 PRO 24 HD2 0.01 0.06 0.18 -0.04 3.68 3.89 2dhsA5 PRO 24 HD3 -0.00 0.25 0.12 -0.04 3.65 3.98 2dhsA5 ARG 25 H -0.06 0.04 -0.31 -0.55 8.46 7.57 2dhsA5 ARG 25 HA -0.02 -0.05 0.18 -0.75 4.34 3.69 2dhsA5 ARG 25 HB2 -0.04 0.30 -0.28 -0.04 1.90 1.84 2dhsA5 ARG 25 HB3 -0.02 -0.00 0.18 -0.04 1.80 1.91 2dhsA5 ARG 25 HG2 -0.01 -0.04 -0.17 -0.04 1.67 1.42 2dhsA5 ARG 25 HG3 -0.00 -0.08 -0.02 -0.04 1.67 1.53 2dhsA5 ARG 25 HD2 0.01 -0.04 -0.10 -0.04 3.22 3.05 2dhsA5 ARG 25 HD3 0.01 0.05 -0.03 -0.04 3.22 3.21 2dhsA5 THR 26 H -0.32 -0.10 -0.68 -0.55 8.28 6.63 2dhsA5 THR 26 HA -0.18 0.19 0.53 -0.75 4.39 4.18 2dhsA5 THR 26 HB -0.36 0.10 0.00 -0.04 4.32 4.02 2dhsA5 THR 26 HG23 -1.63 -0.04 -0.12 -0.04 1.22 -0.61 2dhsA5 TRP 27 H -0.10 -0.10 -0.30 -0.55 7.97 6.92 2dhsA5 TRP 27 HA 0.00 0.27 0.81 -0.75 4.62 4.95 2dhsA5 TRP 27 HB2 -0.01 -0.00 0.02 -0.04 3.23 3.20 2dhsA5 TRP 27 HB3 -0.01 -0.16 0.17 -0.04 3.23 3.18 2dhsA5 TRP 27 HD1 0.00 0.12 -0.09 -0.04 7.22 7.21 2dhsA5 TRP 27 HE1 0.00 0.04 -0.07 -0.04 10.20 10.13 2dhsA5 TRP 27 HE3 -0.01 -0.05 -0.09 -0.04 7.59 7.40 2dhsA5 TRP 27 HZ2 -0.01 0.03 -0.04 -0.04 7.44 7.38 2dhsA5 TRP 27 HZ3 -0.02 0.03 -0.06 -0.04 7.13 7.05 2dhsA5 TRP 27 HH2 -0.02 0.04 -0.03 -0.04 7.19 7.13 2dhsA5 SER 28 H 0.25 0.05 0.10 -0.55 8.46 8.31 2dhsA5 SER 28 HA 0.09 0.35 0.76 -0.75 4.49 4.93 2dhsA5 SER 28 HB2 0.05 -0.09 0.08 -0.04 3.95 3.96 2dhsA5 SER 28 HB3 0.04 -0.06 0.18 -0.04 3.93 4.05 2dhsA5 GLU 29 H 0.04 0.24 0.13 -0.55 8.60 8.46 2dhsA5 GLU 29 HA 0.03 0.12 0.33 -0.75 4.29 4.01 2dhsA5 GLU 29 HB2 0.02 0.07 0.13 -0.04 2.09 2.26 2dhsA5 GLU 29 HB3 0.02 0.01 0.05 -0.04 1.99 2.03 2dhsA5 GLU 29 HG2 0.02 -0.03 -0.11 -0.04 2.34 2.19 2dhsA5 GLU 29 HG3 0.01 0.02 -0.03 -0.04 2.34 2.29 2dhsA5 LYS 30 H 0.02 0.08 -0.22 -0.55 8.42 7.75 2dhsA5 LYS 30 HA -0.01 0.10 0.28 -0.75 4.32 3.93 2dhsA5 LYS 30 HB2 -0.01 0.06 0.06 -0.04 1.87 1.94 2dhsA5 LYS 30 HB3 -0.01 -0.07 0.05 -0.04 1.79 1.72 2dhsA5 LYS 30 HG2 -0.04 0.04 -0.05 -0.04 1.46 1.37 2dhsA5 LYS 30 HG3 -0.06 0.03 -0.35 -0.04 1.46 1.03 2dhsA5 LYS 30 HD2 -0.04 -0.05 0.03 -0.04 1.69 1.59 2dhsA5 LYS 30 HD3 -0.02 0.02 -0.01 -0.04 1.68 1.63 2dhsA5 LYS 30 HE2 -0.07 0.00 -0.08 -0.04 2.99 2.80 2dhsA5 LYS 30 HE3 -0.03 0.03 -0.04 -0.04 2.99 2.91 2dhsA5 ASP 31 H 0.03 0.08 -0.29 -0.55 8.40 7.66 2dhsA5 ASP 31 HA -0.08 0.09 0.35 -0.75 4.63 4.24 2dhsA5 ASP 31 HB2 0.29 0.09 0.07 -0.04 2.71 3.12 2dhsA5 ASP 31 HB3 0.26 0.05 -0.01 -0.04 2.70 2.96 2dhsA5 LEU 32 H 0.06 0.30 -0.38 -0.55 8.37 7.81 2dhsA5 LEU 32 HA 0.06 0.01 0.22 -0.75 4.35 3.88 2dhsA5 LEU 32 HB2 0.06 -0.04 -0.03 -0.04 1.64 1.60 2dhsA5 LEU 32 HB3 0.03 0.19 0.10 -0.04 1.64 1.92 2dhsA5 LEU 32 HG 0.04 -0.03 -0.14 -0.04 1.64 1.47 2dhsA5 LEU 32 HD13 0.04 -0.00 -0.12 -0.04 0.93 0.80 2dhsA5 LEU 32 HD23 0.03 -0.00 -0.20 -0.04 0.89 0.68 2dhsA5 ARG 33 H -0.09 0.51 -0.21 -0.55 8.46 8.12 2dhsA5 ARG 33 HA -0.49 -0.01 0.35 -0.75 4.34 3.44 2dhsA5 ARG 33 HB2 -0.05 -0.03 0.00 -0.04 1.90 1.77 2dhsA5 ARG 33 HB3 0.04 -0.03 0.02 -0.04 1.80 1.78 2dhsA5 ARG 33 HG2 -0.06 -0.07 0.21 -0.04 1.67 1.71 2dhsA5 ARG 33 HG3 -0.21 0.04 0.05 -0.04 1.67 1.51 2dhsA5 ARG 33 HD2 0.06 -0.05 -0.04 -0.04 3.22 3.16 2dhsA5 ARG 33 HD3 -0.01 -0.03 -0.01 -0.04 3.22 3.13 2dhsA5 GLU 34 H -0.27 0.41 -0.32 -0.55 8.60 7.88 2dhsA5 GLU 34 HA -0.32 -0.00 0.22 -0.75 4.29 3.43 2dhsA5 GLU 34 HB2 -0.11 0.16 0.13 -0.04 2.09 2.23 2dhsA5 GLU 34 HB3 -0.11 -0.04 0.06 -0.04 1.99 1.85 2dhsA5 GLU 34 HG2 -0.12 -0.05 0.03 -0.04 2.34 2.15 2dhsA5 GLU 34 HG3 -0.14 0.20 0.12 -0.04 2.34 2.48 2dhsA5 LEU 35 H -0.17 0.32 -0.40 -0.55 8.37 7.58 2dhsA5 LEU 35 HA -0.01 0.04 0.28 -0.75 4.35 3.91 2dhsA5 LEU 35 HB2 0.30 0.01 -0.12 -0.04 1.64 1.78 2dhsA5 LEU 35 HB3 0.13 -0.01 0.03 -0.04 1.64 1.75 2dhsA5 LEU 35 HG 0.01 0.58 0.15 -0.04 1.64 2.34 2dhsA5 LEU 35 HD13 0.12 -0.04 -0.05 -0.04 0.93 0.91 2dhsA5 LEU 35 HD23 0.07 -0.04 -0.05 -0.04 0.89 0.83 2dhsA5 PHE 36 H -0.21 0.40 -0.25 -0.55 8.34 7.73 2dhsA5 PHE 36 HA 0.45 0.03 0.20 -0.75 4.62 4.54 2dhsA5 PHE 36 HB2 0.27 -0.11 -0.05 -0.04 3.15 3.22 2dhsA5 PHE 36 HB3 0.18 -0.00 0.01 -0.04 3.06 3.21 2dhsA5 PHE 36 HD2 0.06 0.01 -0.19 -0.04 7.28 7.12 2dhsA5 PHE 36 HE2 0.03 -0.06 -0.05 -0.04 7.38 7.25 2dhsA5 PHE 36 HZ 0.03 -0.05 -0.10 -0.04 7.32 7.16 2dhsA5 GLU 37 H 0.24 0.37 -0.58 -0.55 8.60 8.08 2dhsA5 GLU 37 HA 0.12 0.17 0.50 -0.75 4.29 4.33 2dhsA5 GLU 37 HB2 0.04 0.09 0.11 -0.04 2.09 2.28 2dhsA5 GLU 37 HB3 0.06 -0.04 0.09 -0.04 1.99 2.05 2dhsA5 GLU 37 HG2 0.41 -0.07 0.03 -0.04 2.34 2.67 2dhsA5 GLU 37 HG3 0.27 0.12 0.05 -0.04 2.34 2.74 2dhsA5 GLN 38 H -0.10 0.39 -0.14 -0.55 8.47 8.08 2dhsA5 GLN 38 HA -0.19 0.05 0.38 -0.75 4.36 3.85 2dhsA5 GLN 38 HB2 -0.72 0.10 0.06 -0.04 2.15 1.56 2dhsA5 GLN 38 HB3 -0.35 -0.02 0.16 -0.04 2.02 1.77 2dhsA5 GLN 38 HG2 -0.13 -0.03 0.02 -0.04 2.40 2.22 2dhsA5 GLN 38 HG3 -0.13 0.02 0.10 -0.04 2.39 2.33 2dhsA5 GLN 38 HE21 -0.05 -0.02 0.00 -0.04 6.97 6.86 2dhsA5 GLN 38 HE22 -0.09 -0.00 0.01 -0.04 7.69 7.57 2dhsA5 TYR 39 H -0.06 0.14 -1.19 -0.55 8.29 6.62 2dhsA5 TYR 39 HA 0.01 0.16 0.78 -0.75 4.56 4.76 2dhsA5 TYR 39 HB2 0.18 0.07 -0.11 -0.04 3.06 3.15 2dhsA5 TYR 39 HB3 0.22 -0.09 -0.01 -0.04 2.98 3.06 2dhsA5 TYR 39 HD2 0.13 -0.05 -0.14 -0.04 7.15 7.05 2dhsA5 TYR 39 HE2 0.07 -0.04 -0.17 -0.04 6.85 6.67 2dhsA5 GLY 40 H -0.20 0.32 0.11 -0.55 8.43 8.11 2dhsA5 GLY 40 HA2 -0.31 0.01 0.22 -0.51 4.01 3.42 2dhsA5 GLY 40 HA3 -0.82 0.04 0.59 -0.51 4.01 3.31 2dhsA5 ALA 41 H -0.64 0.06 0.08 -0.55 8.40 7.36 2dhsA5 ALA 41 HA -0.35 0.23 0.87 -0.75 4.34 4.33 2dhsA5 ALA 41 HB3 -0.87 -0.05 0.14 -0.04 1.41 0.60 2dhsA5 VAL 42 H -0.42 0.25 -0.04 -0.55 8.24 7.48 2dhsA5 VAL 42 HA 0.37 0.04 0.18 -0.75 4.13 3.96 2dhsA5 VAL 42 HB -0.56 0.00 -0.05 -0.04 2.12 1.47 2dhsA5 VAL 42 HG13 -1.38 0.02 -0.05 -0.04 0.97 -0.48 2dhsA5 VAL 42 HG23 -0.31 -0.04 -0.26 -0.04 0.95 0.30 2dhsA5 TYR 43 H 0.15 0.00 0.25 -0.55 8.29 8.14 2dhsA5 TYR 43 HA 0.06 0.11 0.64 -0.75 4.56 4.62 2dhsA5 TYR 43 HB2 0.31 0.04 -0.18 -0.04 3.06 3.19 2dhsA5 TYR 43 HB3 0.13 0.09 -0.03 -0.04 2.98 3.13 2dhsA5 TYR 43 HD2 -0.00 0.01 -0.09 -0.04 7.15 7.03 2dhsA5 TYR 43 HE2 -0.03 -0.01 -0.02 -0.04 6.85 6.75 2dhsA5 GLU 44 H 0.16 0.25 0.36 -0.55 8.60 8.82 2dhsA5 GLU 44 HA -0.08 0.20 0.92 -0.75 4.29 4.56 2dhsA5 GLU 44 HB2 0.16 0.07 -0.09 -0.04 2.09 2.19 2dhsA5 GLU 44 HB3 0.14 -0.06 0.13 -0.04 1.99 2.16 2dhsA5 GLU 44 HG2 -0.06 -0.01 -0.25 -0.04 2.34 1.98 2dhsA5 GLU 44 HG3 -0.02 0.04 0.03 -0.04 2.34 2.35 2dhsA5 ILE 45 H -0.09 0.25 0.15 -0.55 8.25 8.01 2dhsA5 ILE 45 HA -0.27 0.35 1.11 -0.75 4.18 4.62 2dhsA5 ILE 45 HB -0.01 -0.01 0.07 -0.04 1.89 1.90 2dhsA5 ILE 45 HG12 0.09 0.04 -0.08 -0.04 1.49 1.51 2dhsA5 ILE 45 HG13 0.01 -0.15 -0.57 -0.04 1.21 0.47 2dhsA5 ILE 45 HG23 -0.04 0.00 -0.21 -0.04 0.93 0.65 2dhsA5 ILE 45 HD13 0.29 0.01 -0.12 -0.04 0.88 1.02 2dhsA5 ASN 46 H -0.74 0.55 0.32 -0.55 8.53 8.12 2dhsA5 ASN 46 HA -0.19 0.15 0.91 -0.75 4.76 4.88 2dhsA5 ASN 46 HB2 -0.97 0.00 0.03 -0.04 2.88 1.91 2dhsA5 ASN 46 HB3 -0.10 0.03 -0.04 -0.04 2.79 2.64 2dhsA5 ASN 46 HD21 -0.07 -0.05 0.20 -0.04 7.03 7.06 2dhsA5 ASN 46 HD22 -0.04 -0.00 0.04 -0.04 7.74 7.70 2dhsA5 VAL 47 H -0.07 0.21 0.20 -0.55 8.24 8.03 2dhsA5 VAL 47 HA -0.04 0.24 1.14 -0.75 4.13 4.71 2dhsA5 VAL 47 HB -0.01 -0.03 0.14 -0.04 2.12 2.18 2dhsA5 VAL 47 HG13 0.00 0.00 -0.01 -0.04 0.97 0.92 2dhsA5 VAL 47 HG23 -0.04 -0.01 -0.14 -0.04 0.95 0.72 2dhsA5 LEU 48 H 0.04 0.47 0.17 -0.55 8.37 8.50 2dhsA5 LEU 48 HA 0.05 0.15 0.81 -0.75 4.35 4.60 2dhsA5 LEU 48 HB2 0.08 0.05 0.12 -0.04 1.64 1.84 2dhsA5 LEU 48 HB3 0.06 0.06 0.11 -0.04 1.64 1.83 2dhsA5 LEU 48 HG 0.09 0.02 -0.05 -0.04 1.64 1.66 2dhsA5 LEU 48 HD13 0.15 -0.01 -0.34 -0.04 0.93 0.69 2dhsA5 LEU 48 HD23 0.19 -0.02 -0.09 -0.04 0.89 0.92 2dhsA5 ARG 49 H 0.02 0.14 -0.47 -0.55 8.46 7.61 2dhsA5 ARG 49 HA 0.02 0.16 0.39 -0.75 4.34 4.15 2dhsA5 ARG 49 HB2 0.01 0.12 0.04 -0.04 1.90 2.03 2dhsA5 ARG 49 HB3 0.01 0.05 0.12 -0.04 1.80 1.93 2dhsA5 ARG 49 HG2 0.01 0.03 0.05 -0.04 1.67 1.72 2dhsA5 ARG 49 HG3 0.01 -0.02 -0.00 -0.04 1.67 1.62 2dhsA5 ARG 49 HD2 0.02 0.09 0.06 -0.04 3.22 3.34 2dhsA5 ARG 49 HD3 0.02 -0.16 -0.03 -0.04 3.22 3.01 2dhsA5 ASP 50 H 0.02 0.01 -0.35 -0.55 8.40 7.53 2dhsA5 ASP 50 HA 0.02 0.14 0.88 -0.75 4.63 4.91 2dhsA5 ASP 50 HB2 0.01 0.24 -0.10 -0.04 2.71 2.82 2dhsA5 ASP 50 HB3 0.02 -0.02 0.13 -0.04 2.70 2.78 2dhsA5 ARG 51 H 0.02 0.16 0.05 -0.55 8.46 8.14 2dhsA5 ARG 51 HA 0.02 0.03 0.40 -0.75 4.34 4.04 2dhsA5 ARG 51 HB2 0.03 0.27 0.33 -0.04 1.90 2.49 2dhsA5 ARG 51 HB3 0.03 0.01 0.04 -0.04 1.80 1.83 2dhsA5 ARG 51 HG2 0.03 -0.00 -0.03 -0.04 1.67 1.62 2dhsA5 ARG 51 HG3 0.03 -0.14 -0.48 -0.04 1.67 1.04 2dhsA5 ARG 51 HD2 0.05 -0.01 -0.04 -0.04 3.22 3.17 2dhsA5 ARG 51 HD3 0.05 0.04 -0.05 -0.04 3.22 3.22 2dhsA5 SER 52 H 0.02 0.58 -0.21 -0.55 8.46 8.31 2dhsA5 SER 52 HA 0.01 0.10 0.42 -0.75 4.49 4.26 2dhsA5 SER 52 HB2 0.01 -0.01 0.16 -0.04 3.95 4.07 2dhsA5 SER 52 HB3 0.01 0.14 -0.07 -0.04 3.93 3.97 2dhsA5 GLN 53 H 0.02 0.05 -0.02 -0.55 8.47 7.97 2dhsA5 GLN 53 HA 0.02 0.21 0.91 -0.75 4.36 4.74 2dhsA5 GLN 53 HB2 0.02 -0.16 0.21 -0.04 2.15 2.18 2dhsA5 GLN 53 HB3 0.03 0.07 0.05 -0.04 2.02 2.13 2dhsA5 GLN 53 HG2 0.02 0.24 0.13 -0.04 2.40 2.75 2dhsA5 GLN 53 HG3 0.02 -0.13 0.05 -0.04 2.39 2.29 2dhsA5 GLN 53 HE21 0.01 -0.23 0.01 -0.04 6.97 6.71 2dhsA5 GLN 53 HE22 0.02 0.60 0.14 -0.04 7.69 8.40 2dhsA5 ASN 54 H 0.01 0.05 0.11 -0.55 8.53 8.15 2dhsA5 ASN 54 HA 0.00 0.10 0.41 -0.75 4.76 4.52 2dhsA5 ASN 54 HB2 -0.00 -0.03 -0.03 -0.04 2.88 2.78 2dhsA5 ASN 54 HB3 -0.00 0.06 0.09 -0.04 2.79 2.89 2dhsA5 ASN 54 HD21 0.00 -0.05 0.09 -0.04 7.03 7.03 2dhsA5 ASN 54 HD22 0.00 0.03 0.05 -0.04 7.74 7.78 2dhsA5 PRO 55 HA 0.00 0.03 0.28 -0.51 4.44 4.24 2dhsA5 PRO 55 HB2 -0.00 0.00 0.04 -0.04 2.28 2.28 2dhsA5 PRO 55 HB3 -0.00 0.04 0.10 -0.04 2.02 2.12 2dhsA5 PRO 55 HG2 -0.00 0.01 0.03 -0.04 2.03 2.03 2dhsA5 PRO 55 HG3 -0.00 0.04 0.09 -0.04 2.03 2.12 2dhsA5 PRO 55 HD2 -0.00 0.02 0.19 -0.04 3.68 3.85 2dhsA5 PRO 55 HD3 -0.00 0.13 0.18 -0.04 3.65 3.92 2dhsA5 PRO 56 HA 0.01 -0.13 0.29 -0.51 4.44 4.10 2dhsA5 PRO 56 HB2 0.01 0.02 0.07 -0.04 2.28 2.33 2dhsA5 PRO 56 HB3 0.01 -0.06 0.03 -0.04 2.02 1.96 2dhsA5 PRO 56 HG2 0.00 -0.01 -0.00 -0.04 2.03 1.98 2dhsA5 PRO 56 HG3 0.01 0.01 -0.01 -0.04 2.03 2.00 2dhsA5 PRO 56 HD2 0.00 -0.03 -0.07 -0.04 3.68 3.53 2dhsA5 PRO 56 HD3 0.01 0.52 -0.24 -0.04 3.65 3.89 2dhsA5 GLN 57 H 0.01 0.04 -0.02 -0.55 8.47 7.95 2dhsA5 GLN 57 HA 0.01 0.15 0.81 -0.75 4.36 4.57 2dhsA5 GLN 57 HB2 0.00 -0.05 0.11 -0.04 2.15 2.17 2dhsA5 GLN 57 HB3 0.00 0.14 0.02 -0.04 2.02 2.15 2dhsA5 GLN 57 HG2 0.00 0.38 -0.40 -0.04 2.40 2.34 2dhsA5 GLN 57 HG3 0.00 -0.15 -0.04 -0.04 2.39 2.16 2dhsA5 GLN 57 HE21 0.00 -0.06 -0.13 -0.04 6.97 6.74 2dhsA5 GLN 57 HE22 -0.00 -0.00 -0.08 -0.04 7.69 7.56 2dhsA5 SER 58 H 0.01 0.15 -0.01 -0.55 8.46 8.05 2dhsA5 SER 58 HA 0.01 0.07 0.54 -0.75 4.49 4.36 2dhsA5 SER 58 HB2 0.00 -0.01 0.04 -0.04 3.95 3.95 2dhsA5 SER 58 HB3 0.01 -0.01 0.09 -0.04 3.93 3.97 2dhsA5 LYS 59 H 0.02 0.75 0.33 -0.55 8.42 8.97 2dhsA5 LYS 59 HA 0.01 0.02 0.50 -0.75 4.32 4.10 2dhsA5 LYS 59 HB2 0.03 -0.04 0.04 -0.04 1.87 1.86 2dhsA5 LYS 59 HB3 0.02 -0.01 0.17 -0.04 1.79 1.93 2dhsA5 LYS 59 HG2 0.03 0.22 0.15 -0.04 1.46 1.83 2dhsA5 LYS 59 HG3 0.05 -0.18 -0.12 -0.04 1.46 1.17 2dhsA5 LYS 59 HD2 0.04 -0.06 0.05 -0.04 1.69 1.67 2dhsA5 LYS 59 HD3 0.06 0.16 0.02 -0.04 1.68 1.87 2dhsA5 LYS 59 HE2 0.10 -0.05 -0.05 -0.04 2.99 2.95 2dhsA5 LYS 59 HE3 0.06 -0.04 -0.02 -0.04 2.99 2.95 2dhsA5 GLY 60 H 0.01 0.15 0.17 -0.55 8.43 8.21 2dhsA5 GLY 60 HA2 0.01 0.15 0.53 -0.51 4.01 4.19 2dhsA5 GLY 60 HA3 0.01 0.11 0.43 -0.51 4.01 4.05 2dhsA5 CYS 61 H 0.03 0.62 -0.18 -0.55 8.50 8.43 2dhsA5 CYS 61 HA 0.07 0.26 1.02 -0.75 4.58 5.18 2dhsA5 CYS 61 HB2 0.10 -0.01 0.00 -0.04 2.97 3.02 2dhsA5 CYS 61 HB3 0.20 0.06 0.03 -0.04 2.97 3.23 2dhsA5 CYS 62 H 0.00 0.48 0.27 -0.55 8.50 8.71 2dhsA5 CYS 62 HA -0.07 0.14 0.95 -0.75 4.58 4.85 2dhsA5 CYS 62 HB2 -0.09 0.06 -0.01 -0.04 2.97 2.88 2dhsA5 CYS 62 HB3 -0.03 -0.01 -0.20 -0.04 2.97 2.69 2dhsA5 PHE 63 H -0.31 0.49 0.36 -0.55 8.34 8.33 2dhsA5 PHE 63 HA -0.24 0.17 1.20 -0.75 4.62 4.99 2dhsA5 PHE 63 HB2 -0.29 0.21 0.23 -0.04 3.15 3.25 2dhsA5 PHE 63 HB3 -0.89 -0.09 0.05 -0.04 3.06 2.09 2dhsA5 PHE 63 HD2 -0.23 0.00 -0.09 -0.04 7.28 6.93 2dhsA5 PHE 63 HE2 -0.06 -0.00 -0.10 -0.04 7.38 7.17 2dhsA5 PHE 63 HZ -0.04 0.01 -0.06 -0.04 7.32 7.19 2dhsA5 VAL 64 H -0.04 0.39 0.30 -0.55 8.24 8.34 2dhsA5 VAL 64 HA -0.13 0.40 1.19 -0.75 4.13 4.84 2dhsA5 VAL 64 HB -0.03 -0.01 -0.03 -0.04 2.12 2.02 2dhsA5 VAL 64 HG13 0.17 0.00 -0.12 -0.04 0.97 0.98 2dhsA5 VAL 64 HG23 0.09 0.01 -0.22 -0.04 0.95 0.79 2dhsA5 THR 65 H -0.01 0.44 0.40 -0.55 8.28 8.56 2dhsA5 THR 65 HA -0.22 0.17 1.11 -0.75 4.39 4.68 2dhsA5 THR 65 HB 0.14 -0.10 0.21 -0.04 4.32 4.53 2dhsA5 THR 65 HG23 0.04 0.11 0.01 -0.04 1.22 1.34 2dhsA5 PHE 66 H -0.18 0.33 0.10 -0.55 8.34 8.04 2dhsA5 PHE 66 HA 0.00 0.41 0.74 -0.75 4.62 5.02 2dhsA5 PHE 66 HB2 -0.05 0.01 -0.17 -0.04 3.15 2.89 2dhsA5 PHE 66 HB3 -0.17 -0.21 0.05 -0.04 3.06 2.69 2dhsA5 PHE 66 HD2 -0.03 0.03 -0.47 -0.04 7.28 6.76 2dhsA5 PHE 66 HE2 0.04 0.05 -0.27 -0.04 7.38 7.15 2dhsA5 PHE 66 HZ 0.11 0.05 -0.26 -0.04 7.32 7.18 2dhsA5 TYR 67 H -0.21 0.30 0.23 -0.55 8.29 8.05 2dhsA5 TYR 67 HA -0.02 0.14 0.84 -0.75 4.56 4.76 2dhsA5 TYR 67 HB2 -0.07 -0.01 0.17 -0.04 3.06 3.11 2dhsA5 TYR 67 HB3 -0.12 0.05 -0.08 -0.04 2.98 2.79 2dhsA5 TYR 67 HD2 0.07 0.01 -0.12 -0.04 7.15 7.07 2dhsA5 TYR 67 HE2 0.02 0.08 -0.04 -0.04 6.85 6.87 2dhsA5 THR 68 H -0.18 0.02 0.04 -0.55 8.28 7.61 2dhsA5 THR 68 HA -0.03 0.27 0.96 -0.75 4.39 4.84 2dhsA5 THR 68 HB -0.12 -0.07 0.16 -0.04 4.32 4.25 2dhsA5 THR 68 HG23 -0.32 0.05 -0.05 -0.04 1.22 0.86 2dhsA5 ARG 69 H 0.02 0.33 -0.07 -0.55 8.46 8.19 2dhsA5 ARG 69 HA 0.05 0.07 0.31 -0.75 4.34 4.02 2dhsA5 ARG 69 HB2 0.02 0.00 -0.01 -0.04 1.90 1.87 2dhsA5 ARG 69 HB3 0.03 0.39 0.18 -0.04 1.80 2.36 2dhsA5 ARG 69 HG2 0.02 0.18 0.09 -0.04 1.67 1.91 2dhsA5 ARG 69 HG3 0.02 -0.05 0.08 -0.04 1.67 1.68 2dhsA5 ARG 69 HD2 0.01 -0.01 0.03 -0.04 3.22 3.21 2dhsA5 ARG 69 HD3 0.01 0.10 0.05 -0.04 3.22 3.34 2dhsA5 LYS 70 H -0.00 0.08 -0.27 -0.55 8.42 7.67 2dhsA5 LYS 70 HA -0.00 0.12 0.37 -0.75 4.32 4.05 2dhsA5 LYS 70 HB2 -0.00 0.04 0.09 -0.04 1.87 1.96 2dhsA5 LYS 70 HB3 -0.02 -0.05 0.05 -0.04 1.79 1.74 2dhsA5 LYS 70 HG2 -0.01 0.02 -0.19 -0.04 1.46 1.24 2dhsA5 LYS 70 HG3 -0.00 0.02 0.04 -0.04 1.46 1.48 2dhsA5 LYS 70 HD2 -0.00 -0.01 0.00 -0.04 1.69 1.63 2dhsA5 LYS 70 HD3 -0.00 0.02 -0.02 -0.04 1.68 1.64 2dhsA5 LYS 70 HE2 0.00 -0.02 0.02 -0.04 2.99 2.96 2dhsA5 LYS 70 HE3 0.00 0.02 0.01 -0.04 2.99 2.98 2dhsA5 ALA 71 H -0.04 0.14 -0.22 -0.55 8.40 7.73 2dhsA5 ALA 71 HA -0.04 0.08 0.44 -0.75 4.34 4.06 2dhsA5 ALA 71 HB3 -0.13 0.02 0.10 -0.04 1.41 1.36 2dhsA5 ALA 72 H 0.02 0.25 -0.27 -0.55 8.40 7.85 2dhsA5 ALA 72 HA 0.15 0.17 0.41 -0.75 4.34 4.31 2dhsA5 ALA 72 HB3 0.13 0.03 0.08 -0.04 1.41 1.61 2dhsA5 LEU 73 H 0.01 0.37 -0.46 -0.55 8.37 7.74 2dhsA5 LEU 73 HA -0.03 0.01 0.38 -0.75 4.35 3.96 2dhsA5 LEU 73 HB2 -0.00 0.14 0.16 -0.04 1.64 1.90 2dhsA5 LEU 73 HB3 -0.00 -0.05 0.06 -0.04 1.64 1.60 2dhsA5 LEU 73 HG 0.00 0.16 0.18 -0.04 1.64 1.94 2dhsA5 LEU 73 HD13 0.00 -0.02 0.07 -0.04 0.93 0.94 2dhsA5 LEU 73 HD23 -0.00 -0.02 0.01 -0.04 0.89 0.83 2dhsA5 GLU 74 H 0.00 0.35 -0.20 -0.55 8.60 8.21 2dhsA5 GLU 74 HA 0.01 0.01 0.42 -0.75 4.29 3.98 2dhsA5 GLU 74 HB2 0.01 0.12 0.02 -0.04 2.09 2.19 2dhsA5 GLU 74 HB3 0.00 -0.03 0.08 -0.04 1.99 2.00 2dhsA5 GLU 74 HG2 -0.00 -0.07 0.08 -0.04 2.34 2.31 2dhsA5 GLU 74 HG3 -0.01 0.20 0.20 -0.04 2.34 2.68 2dhsA5 ALA 75 H 0.06 0.31 -0.28 -0.55 8.40 7.94 2dhsA5 ALA 75 HA 0.17 0.06 0.39 -0.75 4.34 4.20 2dhsA5 ALA 75 HB3 0.17 0.08 0.13 -0.04 1.41 1.75 2dhsA5 GLN 76 H -0.03 0.43 -0.36 -0.55 8.47 7.96 2dhsA5 GLN 76 HA -0.17 -0.11 0.48 -0.75 4.36 3.81 2dhsA5 GLN 76 HB2 -0.17 0.17 0.18 -0.04 2.15 2.29 2dhsA5 GLN 76 HB3 -1.07 -0.08 0.10 -0.04 2.02 0.93 2dhsA5 GLN 76 HG2 -0.12 0.20 0.19 -0.04 2.40 2.63 2dhsA5 GLN 76 HG3 -0.27 -0.06 0.09 -0.04 2.39 2.10 2dhsA5 GLN 76 HE21 -0.14 0.02 0.01 -0.04 6.97 6.81 2dhsA5 GLN 76 HE22 -0.48 -0.01 0.05 -0.04 7.69 7.21 2dhsA5 ASN 77 H 0.02 0.33 -0.17 -0.55 8.53 8.16 2dhsA5 ASN 77 HA 0.10 0.02 0.37 -0.75 4.76 4.50 2dhsA5 ASN 77 HB2 0.04 0.21 0.19 -0.04 2.88 3.27 2dhsA5 ASN 77 HB3 0.05 -0.03 0.03 -0.04 2.79 2.79 2dhsA5 ASN 77 HD21 0.02 0.14 0.12 -0.04 7.03 7.27 2dhsA5 ASN 77 HD22 0.03 -0.07 0.01 -0.04 7.74 7.68 2dhsA5 ALA 78 H 0.07 0.24 -0.38 -0.55 8.40 7.79 2dhsA5 ALA 78 HA 0.08 0.02 0.53 -0.75 4.34 4.21 2dhsA5 ALA 78 HB3 0.15 -0.01 0.11 -0.04 1.41 1.63 2dhsA5 LEU 79 H 0.09 0.26 -0.24 -0.55 8.37 7.93 2dhsA5 LEU 79 HA 0.08 0.05 0.70 -0.75 4.35 4.42 2dhsA5 LEU 79 HB2 0.05 0.27 0.04 -0.04 1.64 1.96 2dhsA5 LEU 79 HB3 0.06 -0.04 -0.09 -0.04 1.64 1.54 2dhsA5 LEU 79 HG 0.07 0.19 0.11 -0.04 1.64 1.96 2dhsA5 LEU 79 HD13 0.02 0.04 -0.28 -0.04 0.93 0.67 2dhsA5 LEU 79 HD23 0.03 -0.06 -0.16 -0.04 0.89 0.65 2dhsA5 HIS 80 H 0.06 0.04 0.20 -0.55 8.41 8.17 2dhsA5 HIS 80 HA 0.03 -0.08 0.42 -0.75 4.63 4.24 2dhsA5 HIS 80 HB2 0.02 0.41 -0.17 -0.04 3.26 3.49 2dhsA5 HIS 80 HB3 0.01 -0.10 0.37 -0.04 3.20 3.44 2dhsA5 HIS 80 HD2 0.01 -0.00 0.18 -0.04 6.97 7.11 2dhsA5 HIS 80 HE1 0.01 -0.02 0.01 -0.04 7.75 7.71 2dhsA5 ASN 81 H 0.32 0.08 0.25 -0.55 8.53 8.63 2dhsA5 ASN 81 HA 0.07 0.10 0.62 -0.75 4.76 4.79 2dhsA5 ASN 81 HB2 0.02 0.07 0.25 -0.04 2.88 3.19 2dhsA5 ASN 81 HB3 0.11 0.01 0.22 -0.04 2.79 3.08 2dhsA5 ASN 81 HD21 -0.02 -0.02 -0.06 -0.04 7.03 6.89 2dhsA5 ASN 81 HD22 -0.07 -0.03 -0.04 -0.04 7.74 7.56 2dhsA5 MET 82 H 0.04 0.12 -0.04 -0.55 8.47 8.05 2dhsA5 MET 82 HA 0.01 0.12 0.96 -0.75 4.52 4.85 2dhsA5 MET 82 HB2 -0.02 0.01 -0.04 -0.04 2.15 2.07 2dhsA5 MET 82 HB3 -0.03 -0.05 -0.04 -0.04 2.03 1.88 2dhsA5 MET 82 HG2 -0.09 -0.11 0.05 -0.04 2.63 2.45 2dhsA5 MET 82 HG3 -0.04 0.13 0.18 -0.04 2.56 2.80 2dhsA5 MET 82 HE3 -0.06 -0.01 -0.04 -0.04 2.10 1.95 2dhsA5 LYS 83 H 0.02 0.16 0.16 -0.55 8.42 8.20 2dhsA5 LYS 83 HA 0.03 0.19 0.87 -0.75 4.32 4.65 2dhsA5 LYS 83 HB2 0.05 0.20 -0.08 -0.04 1.87 2.00 2dhsA5 LYS 83 HB3 0.03 -0.12 0.01 -0.04 1.79 1.67 2dhsA5 LYS 83 HG2 0.03 0.04 -0.09 -0.04 1.46 1.40 2dhsA5 LYS 83 HG3 0.05 0.06 0.23 -0.04 1.46 1.76 2dhsA5 LYS 83 HD2 0.06 0.02 0.11 -0.04 1.69 1.84 2dhsA5 LYS 83 HD3 0.05 0.05 0.15 -0.04 1.68 1.89 2dhsA5 LYS 83 HE2 0.03 -0.09 0.10 -0.04 2.99 2.98 2dhsA5 LYS 83 HE3 0.03 0.09 0.03 -0.04 2.99 3.11 2dhsA5 VAL 84 H 0.03 0.26 0.21 -0.55 8.24 8.19 2dhsA5 VAL 84 HA 0.01 0.14 0.97 -0.75 4.13 4.50 2dhsA5 VAL 84 HB 0.01 -0.01 -0.04 -0.04 2.12 2.04 2dhsA5 VAL 84 HG13 0.02 0.00 -0.02 -0.04 0.97 0.93 2dhsA5 VAL 84 HG23 0.01 0.03 -0.03 -0.04 0.95 0.92 2dhsA5 LEU 85 H 0.01 0.14 0.14 -0.55 8.37 8.12 2dhsA5 LEU 85 HA 0.03 0.28 0.95 -0.75 4.35 4.85 2dhsA5 LEU 85 HB2 0.01 -0.01 0.06 -0.04 1.64 1.66 2dhsA5 LEU 85 HB3 0.02 -0.13 0.07 -0.04 1.64 1.55 2dhsA5 LEU 85 HG 0.03 0.22 0.09 -0.04 1.64 1.94 2dhsA5 LEU 85 HD13 0.02 -0.04 -0.31 -0.04 0.93 0.56 2dhsA5 LEU 85 HD23 0.01 -0.09 -0.27 -0.04 0.89 0.50 2dhsA5 PRO 86 HA 0.03 0.10 0.37 -0.51 4.44 4.43 2dhsA5 PRO 86 HB2 0.05 -0.33 0.15 -0.04 2.28 2.11 2dhsA5 PRO 86 HB3 0.05 0.06 0.12 -0.04 2.02 2.20 2dhsA5 PRO 86 HG2 0.06 0.17 0.18 -0.04 2.03 2.40 2dhsA5 PRO 86 HG3 0.04 0.08 0.16 -0.04 2.03 2.28 2dhsA5 PRO 86 HD2 0.04 0.06 0.33 -0.04 3.68 4.07 2dhsA5 PRO 86 HD3 0.04 0.24 0.27 -0.04 3.65 4.16 2dhsA5 GLY 87 H 0.03 0.03 -0.16 -0.55 8.43 7.78 2dhsA5 GLY 87 HA2 0.00 0.02 0.18 -0.51 4.01 3.70 2dhsA5 GLY 87 HA3 0.01 0.27 0.73 -0.51 4.01 4.51 2dhsA5 MET 88 H 0.05 -0.08 -0.14 -0.55 8.47 7.75 2dhsA5 MET 88 HA 0.05 0.21 0.59 -0.75 4.52 4.62 2dhsA5 MET 88 HB2 0.09 -0.15 0.13 -0.04 2.15 2.18 2dhsA5 MET 88 HB3 0.08 0.05 -0.02 -0.04 2.03 2.11 2dhsA5 MET 88 HG2 0.05 0.01 -0.01 -0.04 2.63 2.63 2dhsA5 MET 88 HG3 0.04 0.07 -0.04 -0.04 2.56 2.58 2dhsA5 MET 88 HE3 0.02 0.01 -0.03 -0.04 2.10 2.06 2dhsA5 HIS 89 H 0.10 -0.23 0.09 -0.55 8.41 7.82 2dhsA5 HIS 89 HA -0.08 0.15 0.39 -0.75 4.63 4.34 2dhsA5 HIS 89 HB2 -0.04 0.20 -0.19 -0.04 3.26 3.20 2dhsA5 HIS 89 HB3 -0.04 -0.06 -0.11 -0.04 3.20 2.95 2dhsA5 HIS 89 HD2 -0.80 -0.02 -0.13 -0.04 6.97 5.98 2dhsA5 HIS 89 HE1 -0.07 -0.01 0.03 -0.04 7.75 7.65 2dhsA5 HIS 90 H 0.15 -0.19 0.11 -0.55 8.41 7.94 2dhsA5 HIS 90 HA -0.02 0.33 0.95 -0.75 4.63 5.13 2dhsA5 HIS 90 HB2 0.04 -0.07 0.20 -0.04 3.26 3.38 2dhsA5 HIS 90 HB3 0.00 0.04 0.11 -0.04 3.20 3.31 2dhsA5 HIS 90 HD2 -0.03 0.02 -0.00 -0.04 6.97 6.91 2dhsA5 HIS 90 HE1 0.02 0.00 -0.06 -0.04 7.75 7.67 2dhsA5 PRO 91 HA 0.03 0.01 0.67 -0.51 4.44 4.63 2dhsA5 PRO 91 HB2 -0.01 0.09 -0.06 -0.04 2.28 2.25 2dhsA5 PRO 91 HB3 -0.01 -0.10 -0.04 -0.04 2.02 1.83 2dhsA5 PRO 91 HG2 -0.05 0.08 0.09 -0.04 2.03 2.11 2dhsA5 PRO 91 HG3 -0.07 0.04 -0.04 -0.04 2.03 1.91 2dhsA5 PRO 91 HD2 -0.09 0.17 0.16 -0.04 3.68 3.87 2dhsA5 PRO 91 HD3 -0.12 0.10 -0.51 -0.04 3.65 3.08 2dhsA5 ILE 92 H 0.03 0.16 0.24 -0.55 8.25 8.14 2dhsA5 ILE 92 HA 0.02 0.49 0.92 -0.75 4.18 4.86 2dhsA5 ILE 92 HB 0.03 -0.04 0.01 -0.04 1.89 1.85 2dhsA5 ILE 92 HG12 0.06 -0.03 -0.04 -0.04 1.49 1.44 2dhsA5 ILE 92 HG13 0.05 -0.03 0.08 -0.04 1.21 1.27 2dhsA5 ILE 92 HG23 0.04 0.03 -0.21 -0.04 0.93 0.75 2dhsA5 ILE 92 HD13 0.05 -0.01 -0.44 -0.04 0.88 0.44 2dhsA5 GLN 93 H 0.02 0.47 0.16 -0.55 8.47 8.58 2dhsA5 GLN 93 HA 0.02 0.19 0.98 -0.75 4.36 4.80 2dhsA5 GLN 93 HB2 0.03 0.00 0.14 -0.04 2.15 2.29 2dhsA5 GLN 93 HB3 0.02 0.01 -0.02 -0.04 2.02 1.98 2dhsA5 GLN 93 HG2 0.01 0.05 -0.36 -0.04 2.40 2.06 2dhsA5 GLN 93 HG3 0.01 0.04 -0.19 -0.04 2.39 2.21 2dhsA5 GLN 93 HE21 -0.00 -0.02 -0.08 -0.04 6.97 6.83 2dhsA5 GLN 93 HE22 0.00 0.00 -0.13 -0.04 7.69 7.53 2dhsA5 MET 94 H 0.02 0.30 0.11 -0.55 8.47 8.35 2dhsA5 MET 94 HA 0.01 0.07 0.97 -0.75 4.52 4.81 2dhsA5 MET 94 HB2 -0.06 -0.03 -0.22 -0.04 2.15 1.81 2dhsA5 MET 94 HB3 -0.03 0.08 0.01 -0.04 2.03 2.05 2dhsA5 MET 94 HG2 -0.12 0.02 -0.26 -0.04 2.63 2.23 2dhsA5 MET 94 HG3 -0.12 -0.05 -0.07 -0.04 2.56 2.29 2dhsA5 MET 94 HE3 -0.23 -0.01 -0.16 -0.04 2.10 1.66 2dhsA5 LYS 95 H 0.05 0.54 0.30 -0.55 8.42 8.75 2dhsA5 LYS 95 HA 0.03 0.37 0.74 -0.75 4.32 4.71 2dhsA5 LYS 95 HB2 0.02 0.08 0.03 -0.04 1.87 1.95 2dhsA5 LYS 95 HB3 0.02 0.03 -0.20 -0.04 1.79 1.59 2dhsA5 LYS 95 HG2 0.06 0.22 0.06 -0.04 1.46 1.75 2dhsA5 LYS 95 HG3 -0.00 -0.14 -0.28 -0.04 1.46 0.99 2dhsA5 LYS 95 HD2 -0.13 -0.10 -0.13 -0.04 1.69 1.29 2dhsA5 LYS 95 HD3 -0.05 0.06 -0.09 -0.04 1.68 1.55 2dhsA5 LYS 95 HE2 0.00 0.08 -0.21 -0.04 2.99 2.83 2dhsA5 LYS 95 HE3 0.02 -0.06 -0.19 -0.04 2.99 2.72 2dhsA5 PRO 96 HA 0.01 -0.07 0.98 -0.51 4.44 4.86 2dhsA5 PRO 96 HB2 -0.01 0.03 0.03 -0.04 2.28 2.29 2dhsA5 PRO 96 HB3 -0.01 -0.01 0.02 -0.04 2.02 1.99 2dhsA5 PRO 96 HG2 0.01 0.03 0.03 -0.04 2.03 2.06 2dhsA5 PRO 96 HG3 -0.01 0.02 -0.02 -0.04 2.03 1.99 2dhsA5 PRO 96 HD2 0.04 0.11 0.09 -0.04 3.68 3.88 2dhsA5 PRO 96 HD3 0.04 0.39 0.09 -0.04 3.65 4.13 2dhsA5 ALA 97 H 0.03 0.19 -0.06 -0.55 8.40 8.02 2dhsA5 ALA 97 HA 0.02 -0.08 0.28 -0.75 4.34 3.81 2dhsA5 ALA 97 HB3 0.00 0.08 0.01 -0.04 1.41 1.47 2dhsA5 ASP 98 H 0.07 0.11 -0.08 -0.55 8.40 7.95 2dhsA5 ASP 98 HA -0.11 0.16 0.23 -0.75 4.63 4.16 2dhsA5 ASP 98 HB2 -0.40 0.02 -0.02 -0.04 2.71 2.27 2dhsA5 ASP 98 HB3 -0.20 -0.01 -0.06 -0.04 2.70 2.39 2dhsA5 SER 99 H -0.02 0.00 -0.37 -0.55 8.46 7.53 2dhsA5 SER 99 HA -0.04 0.11 0.36 -0.75 4.49 4.16 2dhsA5 SER 99 HB2 -0.01 -0.02 -0.05 -0.04 3.95 3.83 2dhsA5 SER 99 HB3 -0.02 0.06 0.01 -0.04 3.93 3.93 2dhsA5 GLU 100 H -0.02 0.26 -0.58 -0.55 8.60 7.72 2dhsA5 GLU 100 HA -0.01 0.13 0.78 -0.75 4.29 4.43 2dhsA5 GLU 100 HB2 0.00 -0.01 0.13 -0.04 2.09 2.18 2dhsA5 GLU 100 HB3 -0.00 -0.00 -0.13 -0.04 1.99 1.81 2dhsA5 GLU 100 HG2 -0.00 -0.14 -0.03 -0.04 2.34 2.13 2dhsA5 GLU 100 HG3 0.01 0.13 0.08 -0.04 2.34 2.52 2dhsA5 LYS 101 H -0.03 0.29 -0.22 -0.55 8.42 7.90 2dhsA5 LYS 101 HA -0.01 0.26 0.34 -0.75 4.32 4.16 2dhsA5 LYS 101 HB2 -0.03 0.04 0.03 -0.04 1.87 1.88 2dhsA5 LYS 101 HB3 -0.06 0.08 0.08 -0.04 1.79 1.85 2dhsA5 LYS 101 HG2 -0.02 -0.23 -0.14 -0.04 1.46 1.02 2dhsA5 LYS 101 HG3 -0.03 0.04 -0.28 -0.04 1.46 1.15 2dhsA5 LYS 101 HD2 -0.06 0.00 -0.05 -0.04 1.69 1.55 2dhsA5 LYS 101 HD3 -0.06 0.41 0.06 -0.04 1.68 2.05 2dhsA5 LYS 101 HE2 -0.03 -0.08 -0.04 -0.04 2.99 2.80 2dhsA5 LYS 101 HE3 -0.04 0.13 -0.03 -0.04 2.99 3.01 2dhsA5 ASN 102 H -0.01 0.07 -0.45 -0.55 8.53 7.59 2dhsA5 ASN 102 HA -0.01 0.01 0.31 -0.75 4.76 4.31 2dhsA5 ASN 102 HB2 0.01 0.09 -0.11 -0.04 2.88 2.83 2dhsA5 ASN 102 HB3 0.01 0.29 0.29 -0.04 2.79 3.33 2dhsA5 ASN 102 HD21 -0.01 0.05 0.02 -0.04 7.03 7.05 2dhsA5 ASN 102 HD22 -0.02 -0.03 0.01 -0.04 7.74 7.65 2dhsA5 ASN 103 H -0.01 0.34 -1.28 -0.55 8.53 7.04 2dhsA5 ASN 103 HA -0.02 0.12 0.58 -0.75 4.76 4.69 2dhsA5 ASN 103 HB2 -0.01 -0.06 0.16 -0.04 2.88 2.93 2dhsA5 ASN 103 HB3 -0.01 0.07 0.00 -0.04 2.79 2.81 2dhsA5 ASN 103 HD21 -0.02 -0.10 -0.20 -0.04 7.03 6.67 2dhsA5 ASN 103 HD22 -0.03 0.00 -0.07 -0.04 7.74 7.60 2dhsA5 ALA 104 H -0.01 0.17 -0.97 -0.55 8.40 7.04 2dhsA5 ALA 104 HA -0.01 0.12 0.30 -0.75 4.34 3.99 2dhsA5 ALA 104 HB3 -0.01 0.02 -0.03 -0.04 1.41 1.35 2dhsA5 VAL 105 H -0.01 0.17 -0.40 -0.55 8.24 7.44 2dhsA5 VAL 105 HA 0.00 0.08 0.35 -0.75 4.13 3.81 2dhsA5 VAL 105 HB -0.01 0.03 -0.04 -0.04 2.12 2.06 2dhsA5 VAL 105 HG13 -0.01 0.01 -0.02 -0.04 0.97 0.91 2dhsA5 VAL 105 HG23 -0.02 0.02 -0.12 -0.04 0.95 0.78 2dhsA5 GLU 106 H -0.01 0.20 -0.43 -0.55 8.60 7.82 2dhsA5 GLU 106 HA -0.03 0.02 0.21 -0.75 4.29 3.74 2dhsA5 GLU 106 HB2 -0.01 0.18 0.02 -0.04 2.09 2.25 2dhsA5 GLU 106 HB3 -0.00 -0.01 0.02 -0.04 1.99 1.95 2dhsA5 GLU 106 HG2 -0.02 -0.05 -0.02 -0.04 2.34 2.20 2dhsA5 GLU 106 HG3 -0.02 -0.06 0.07 -0.04 2.34 2.29 2dhsA5 ASP 107 H 0.01 0.20 -0.83 -0.55 8.40 7.22 2dhsA5 ASP 107 HA 0.06 0.02 0.34 -0.75 4.63 4.30 2dhsA5 ASP 107 HB2 0.02 0.21 0.07 -0.04 2.71 2.97 2dhsA5 ASP 107 HB3 0.03 -0.10 -0.02 -0.04 2.70 2.57 2dhsA5 ARG 108 H 0.01 0.30 -0.24 -0.55 8.46 7.98 2dhsA5 ARG 108 HA 0.24 0.10 0.82 -0.75 4.34 4.74 2dhsA5 ARG 108 HB2 -0.12 -0.26 -0.00 -0.04 1.90 1.49 2dhsA5 ARG 108 HB3 -0.00 -0.05 -0.43 -0.04 1.80 1.27 2dhsA5 ARG 108 HG2 0.00 0.12 0.04 -0.04 1.67 1.80 2dhsA5 ARG 108 HG3 0.02 -0.30 -0.38 -0.04 1.67 0.98 2dhsA5 ARG 108 HD2 0.02 0.09 -1.13 -0.04 3.22 2.15 2dhsA5 ARG 108 HD3 0.03 -0.14 -0.37 -0.04 3.22 2.70 2dhsA5 LYS 109 H -1.19 0.22 0.14 -0.55 8.42 7.03 2dhsA5 LYS 109 HA -0.19 0.30 1.11 -0.75 4.32 4.79 2dhsA5 LYS 109 HB2 -0.46 0.13 0.04 -0.04 1.87 1.53 2dhsA5 LYS 109 HB3 -0.26 -0.09 -0.02 -0.04 1.79 1.38 2dhsA5 LYS 109 HG2 -0.10 0.20 -0.35 -0.04 1.46 1.17 2dhsA5 LYS 109 HG3 -0.08 -0.03 -0.14 -0.04 1.46 1.17 2dhsA5 LYS 109 HD2 0.07 -0.02 -0.03 -0.04 1.69 1.68 2dhsA5 LYS 109 HD3 0.01 0.07 0.01 -0.04 1.68 1.73 2dhsA5 LYS 109 HE2 0.06 -0.04 -0.11 -0.04 2.99 2.86 2dhsA5 LYS 109 HE3 -0.01 -0.02 -0.19 -0.04 2.99 2.72 2dhsA5 LEU 110 H -0.06 0.52 0.43 -0.55 8.37 8.71 2dhsA5 LEU 110 HA -0.05 0.17 0.82 -0.75 4.35 4.53 2dhsA5 LEU 110 HB2 0.08 -0.02 0.07 -0.04 1.64 1.73 2dhsA5 LEU 110 HB3 0.16 -0.01 -0.10 -0.04 1.64 1.65 2dhsA5 LEU 110 HG 0.38 0.00 -0.12 -0.04 1.64 1.87 2dhsA5 LEU 110 HD13 0.11 0.06 -0.13 -0.04 0.93 0.93 2dhsA5 LEU 110 HD23 -0.00 0.03 -0.38 -0.04 0.89 0.50 2dhsA5 PHE 111 H 0.07 0.42 0.22 -0.55 8.34 8.50 2dhsA5 PHE 111 HA -0.52 0.19 1.13 -0.75 4.62 4.67 2dhsA5 PHE 111 HB2 -0.17 -0.03 -0.05 -0.04 3.15 2.87 2dhsA5 PHE 111 HB3 -0.11 0.07 0.13 -0.04 3.06 3.12 2dhsA5 PHE 111 HD2 -0.58 -0.03 -0.04 -0.04 7.28 6.59 2dhsA5 PHE 111 HE2 -0.04 -0.02 -0.08 -0.04 7.38 7.19 2dhsA5 PHE 111 HZ -0.01 -0.00 -0.07 -0.04 7.32 7.19 2dhsA5 ILE 112 H -0.77 0.58 0.38 -0.55 8.25 7.88 2dhsA5 ILE 112 HA -0.33 0.45 1.17 -0.75 4.18 4.72 2dhsA5 ILE 112 HB -0.24 -0.08 0.23 -0.04 1.89 1.76 2dhsA5 ILE 112 HG12 0.11 -0.03 -0.15 -0.04 1.49 1.38 2dhsA5 ILE 112 HG13 0.03 0.05 -0.14 -0.04 1.21 1.11 2dhsA5 ILE 112 HG23 -0.10 0.01 -0.23 -0.04 0.93 0.57 2dhsA5 ILE 112 HD13 -0.03 -0.08 -0.43 -0.04 0.88 0.30 2dhsA5 GLY 113 H -0.29 0.30 0.30 -0.55 8.43 8.19 2dhsA5 GLY 113 HA2 -0.34 0.16 0.99 -0.51 4.01 4.30 2dhsA5 GLY 113 HA3 -0.22 0.02 0.31 -0.51 4.01 3.60 2dhsA5 MET 114 H -0.10 -0.10 0.17 -0.55 8.47 7.89 2dhsA5 MET 114 HA -0.04 0.30 1.10 -0.75 4.52 5.12 2dhsA5 MET 114 HB2 -0.03 0.28 -0.07 -0.04 2.15 2.30 2dhsA5 MET 114 HB3 -0.03 0.03 0.00 -0.04 2.03 1.99 2dhsA5 MET 114 HG2 -0.05 -0.34 0.01 -0.04 2.63 2.20 2dhsA5 MET 114 HG3 -0.03 0.07 -0.61 -0.04 2.56 1.95 2dhsA5 MET 114 HE3 -0.01 0.07 0.00 -0.04 2.10 2.12 2dhsA5 ILE 115 H -0.03 0.43 0.15 -0.55 8.25 8.25 2dhsA5 ILE 115 HA -0.01 0.19 0.88 -0.75 4.18 4.50 2dhsA5 ILE 115 HB 0.01 0.01 -0.10 -0.04 1.89 1.76 2dhsA5 ILE 115 HG12 -0.05 0.17 -0.54 -0.04 1.49 1.03 2dhsA5 ILE 115 HG13 -0.02 -0.09 -0.33 -0.04 1.21 0.73 2dhsA5 ILE 115 HG23 0.01 -0.01 -0.17 -0.04 0.93 0.72 2dhsA5 ILE 115 HD13 -0.01 -0.02 -0.49 -0.04 0.88 0.32 2dhsA5 SER 116 H 0.00 0.12 0.08 -0.55 8.46 8.11 2dhsA5 SER 116 HA -0.00 0.11 0.44 -0.75 4.49 4.28 2dhsA5 SER 116 HB2 0.00 0.10 0.08 -0.04 3.95 4.09 2dhsA5 SER 116 HB3 0.01 0.00 0.02 -0.04 3.93 3.91 2dhsA5 LYS 117 H 0.00 0.20 0.20 -0.55 8.42 8.27 2dhsA5 LYS 117 HA 0.00 0.12 0.45 -0.75 4.32 4.14 2dhsA5 LYS 117 HB2 0.00 0.00 0.13 -0.04 1.87 1.96 2dhsA5 LYS 117 HB3 0.00 -0.11 0.19 -0.04 1.79 1.83 2dhsA5 LYS 117 HG2 0.00 -0.04 0.02 -0.04 1.46 1.40 2dhsA5 LYS 117 HG3 0.00 0.42 0.11 -0.04 1.46 1.95 2dhsA5 LYS 117 HD2 -0.00 -0.19 0.20 -0.04 1.69 1.66 2dhsA5 LYS 117 HD3 0.00 -0.03 0.05 -0.04 1.68 1.66 2dhsA5 LYS 117 HE2 -0.00 0.11 -0.03 -0.04 2.99 3.03 2dhsA5 LYS 117 HE3 -0.00 -0.02 0.04 -0.04 2.99 2.96 2dhsA5 LYS 118 H 0.00 -0.00 -0.71 -0.55 8.42 7.15 2dhsA5 LYS 118 HA 0.00 0.20 0.73 -0.75 4.32 4.49 2dhsA5 LYS 118 HB2 0.00 -0.03 0.04 -0.04 1.87 1.85 2dhsA5 LYS 118 HB3 0.00 0.01 0.17 -0.04 1.79 1.93 2dhsA5 LYS 118 HG2 0.00 0.02 -0.00 -0.04 1.46 1.44 2dhsA5 LYS 118 HG3 0.00 0.06 -0.03 -0.04 1.46 1.45 2dhsA5 LYS 118 HD2 0.00 -0.16 -0.38 -0.04 1.69 1.12 2dhsA5 LYS 118 HD3 0.00 -0.01 -0.04 -0.04 1.68 1.59 2dhsA5 LYS 118 HE2 0.00 0.05 -0.06 -0.04 2.99 2.95 2dhsA5 LYS 118 HE3 0.00 0.00 -0.04 -0.04 2.99 2.91 2dhsA5 CYS 119 H 0.01 0.27 -0.59 -0.55 8.50 7.64 2dhsA5 CYS 119 HA 0.01 0.13 0.87 -0.75 4.58 4.84 2dhsA5 CYS 119 HB2 0.01 0.08 -0.05 -0.04 2.97 2.97 2dhsA5 CYS 119 HB3 0.02 -0.03 -0.10 -0.04 2.97 2.82 2dhsA5 THR 120 H 0.01 0.16 0.09 -0.55 8.28 7.99 2dhsA5 THR 120 HA 0.00 0.27 0.88 -0.75 4.39 4.79 2dhsA5 THR 120 HB -0.00 -0.24 -0.02 -0.04 4.32 4.02 2dhsA5 THR 120 HG23 -0.00 0.01 0.05 -0.04 1.22 1.24 2dhsA5 GLU 121 H -0.00 0.23 0.10 -0.55 8.60 8.38 2dhsA5 GLU 121 HA -0.01 0.12 0.19 -0.75 4.29 3.84 2dhsA5 GLU 121 HB2 -0.00 -0.03 0.14 -0.04 2.09 2.15 2dhsA5 GLU 121 HB3 -0.01 0.00 0.18 -0.04 1.99 2.13 2dhsA5 GLU 121 HG2 -0.02 -0.01 -0.33 -0.04 2.34 1.95 2dhsA5 GLU 121 HG3 -0.02 0.01 -0.35 -0.04 2.34 1.94 2dhsA5 ASN 122 H -0.01 0.10 -0.10 -0.55 8.53 7.97 2dhsA5 ASN 122 HA -0.02 0.13 0.34 -0.75 4.76 4.45 2dhsA5 ASN 122 HB2 -0.01 0.04 0.09 -0.04 2.88 2.96 2dhsA5 ASN 122 HB3 -0.01 -0.03 0.04 -0.04 2.79 2.74 2dhsA5 ASN 122 HD21 -0.01 -0.02 -0.31 -0.04 7.03 6.65 2dhsA5 ASN 122 HD22 -0.01 0.05 -0.10 -0.04 7.74 7.63 2dhsA5 ASP 123 H -0.01 0.01 -0.34 -0.55 8.40 7.52 2dhsA5 ASP 123 HA -0.01 0.07 0.30 -0.75 4.63 4.24 2dhsA5 ASP 123 HB2 -0.00 -0.05 0.08 -0.04 2.71 2.70 2dhsA5 ASP 123 HB3 0.01 0.07 0.05 -0.04 2.70 2.79 2dhsA5 ILE 124 H -0.00 0.37 -0.53 -0.55 8.25 7.54 2dhsA5 ILE 124 HA 0.09 0.01 0.26 -0.75 4.18 3.79 2dhsA5 ILE 124 HB -0.06 0.29 0.07 -0.04 1.89 2.15 2dhsA5 ILE 124 HG12 0.01 0.15 -0.11 -0.04 1.49 1.51 2dhsA5 ILE 124 HG13 -0.01 -0.01 -0.15 -0.04 1.21 0.99 2dhsA5 ILE 124 HG23 -0.26 -0.01 -0.23 -0.04 0.93 0.40 2dhsA5 ILE 124 HD13 0.11 -0.01 -0.11 -0.04 0.88 0.83 2dhsA5 ARG 125 H -0.04 0.38 -0.24 -0.55 8.46 8.00 2dhsA5 ARG 125 HA -0.09 0.00 0.26 -0.75 4.34 3.76 2dhsA5 ARG 125 HB2 -0.06 -0.05 0.04 -0.04 1.90 1.79 2dhsA5 ARG 125 HB3 -0.04 0.22 0.14 -0.04 1.80 2.08 2dhsA5 ARG 125 HG2 -0.05 0.02 -0.29 -0.04 1.67 1.31 2dhsA5 ARG 125 HG3 -0.07 -0.07 -0.06 -0.04 1.67 1.42 2dhsA5 ARG 125 HD2 -0.03 0.00 -0.03 -0.04 3.22 3.11 2dhsA5 ARG 125 HD3 -0.04 0.03 -0.05 -0.04 3.22 3.12 2dhsA5 VAL 126 H -0.01 0.30 -0.31 -0.55 8.24 7.67 2dhsA5 VAL 126 HA -0.05 0.02 0.28 -0.75 4.13 3.63 2dhsA5 VAL 126 HB -0.01 0.20 0.15 -0.04 2.12 2.41 2dhsA5 VAL 126 HG13 -0.04 -0.01 -0.09 -0.04 0.97 0.79 2dhsA5 VAL 126 HG23 -0.02 0.00 0.01 -0.04 0.95 0.91 2dhsA5 MET 127 H 0.05 0.41 -0.21 -0.55 8.47 8.17 2dhsA5 MET 127 HA -0.10 0.04 0.37 -0.75 4.52 4.07 2dhsA5 MET 127 HB2 0.07 -0.01 0.09 -0.04 2.15 2.26 2dhsA5 MET 127 HB3 0.21 0.06 0.05 -0.04 2.03 2.31 2dhsA5 MET 127 HG2 -0.04 -0.01 0.03 -0.04 2.63 2.57 2dhsA5 MET 127 HG3 0.03 -0.03 -0.03 -0.04 2.56 2.48 2dhsA5 MET 127 HE3 -0.19 -0.00 -0.17 -0.04 2.10 1.70 2dhsA5 PHE 128 H 0.31 0.51 -0.17 -0.55 8.34 8.43 2dhsA5 PHE 128 HA -0.02 0.04 0.41 -0.75 4.62 4.30 2dhsA5 PHE 128 HB2 -0.09 0.08 0.05 -0.04 3.15 3.14 2dhsA5 PHE 128 HB3 -0.14 -0.05 -0.04 -0.04 3.06 2.78 2dhsA5 PHE 128 HD2 0.22 0.11 -0.04 -0.04 7.28 7.53 2dhsA5 PHE 128 HE2 0.11 -0.03 -0.13 -0.04 7.38 7.30 2dhsA5 PHE 128 HZ 0.06 -0.02 -0.17 -0.04 7.32 7.15 2dhsA5 SER 129 H -0.08 0.40 -0.39 -0.55 8.46 7.84 2dhsA5 SER 129 HA -0.17 0.35 0.46 -0.75 4.49 4.37 2dhsA5 SER 129 HB2 -0.09 -0.09 0.01 -0.04 3.95 3.75 2dhsA5 SER 129 HB3 -0.10 0.23 0.13 -0.04 3.93 4.15 2dhsA5 SER 130 H -0.41 0.33 -0.53 -0.55 8.46 7.30 2dhsA5 SER 130 HA -0.21 -0.00 0.31 -0.75 4.49 3.84 2dhsA5 SER 130 HB2 -0.34 -0.02 0.11 -0.04 3.95 3.66 2dhsA5 SER 130 HB3 -1.02 0.11 0.05 -0.04 3.93 3.04 2dhsA5 PHE 131 H -0.54 0.30 -0.61 -0.55 8.34 6.94 2dhsA5 PHE 131 HA 0.01 0.10 0.72 -0.75 4.62 4.69 2dhsA5 PHE 131 HB2 0.07 0.04 0.08 -0.04 3.15 3.29 2dhsA5 PHE 131 HB3 0.07 -0.08 -0.02 -0.04 3.06 2.99 2dhsA5 PHE 131 HD2 -0.04 0.04 -0.05 -0.04 7.28 7.19 2dhsA5 PHE 131 HE2 -0.31 -0.04 -0.07 -0.04 7.38 6.92 2dhsA5 PHE 131 HZ -0.17 -0.01 -0.07 -0.04 7.32 7.02 2dhsA5 GLY 132 H 0.01 0.44 0.12 -0.55 8.43 8.45 2dhsA5 GLY 132 HA2 0.05 0.13 0.53 -0.51 4.01 4.21 2dhsA5 GLY 132 HA3 0.17 -0.07 0.23 -0.51 4.01 3.83 2dhsA5 GLN 133 H 0.05 0.08 0.10 -0.55 8.47 8.15 2dhsA5 GLN 133 HA -0.07 0.09 0.49 -0.75 4.36 4.11 2dhsA5 GLN 133 HB2 0.01 0.04 0.09 -0.04 2.15 2.25 2dhsA5 GLN 133 HB3 0.06 -0.06 0.12 -0.04 2.02 2.09 2dhsA5 GLN 133 HG2 0.03 -0.02 -0.05 -0.04 2.40 2.32 2dhsA5 GLN 133 HG3 0.03 -0.03 -0.40 -0.04 2.39 1.96 2dhsA5 GLN 133 HE21 0.01 0.13 -0.01 -0.04 6.97 7.05 2dhsA5 GLN 133 HE22 -0.01 -0.06 0.05 -0.04 7.69 7.63 2dhsA5 ILE 134 H -0.11 0.16 0.16 -0.55 8.25 7.91 2dhsA5 ILE 134 HA -0.08 0.08 0.82 -0.75 4.18 4.24 2dhsA5 ILE 134 HB -0.14 0.03 0.03 -0.04 1.89 1.77 2dhsA5 ILE 134 HG12 -0.18 -0.03 -0.13 -0.04 1.49 1.11 2dhsA5 ILE 134 HG13 -0.35 -0.04 -0.16 -0.04 1.21 0.61 2dhsA5 ILE 134 HG23 -0.04 -0.01 -0.38 -0.04 0.93 0.46 2dhsA5 ILE 134 HD13 -0.83 -0.04 -0.55 -0.04 0.88 -0.57 2dhsA5 GLU 135 H 0.18 0.21 0.35 -0.55 8.60 8.80 2dhsA5 GLU 135 HA 0.04 0.15 0.78 -0.75 4.29 4.51 2dhsA5 GLU 135 HB2 0.11 0.15 0.22 -0.04 2.09 2.53 2dhsA5 GLU 135 HB3 0.05 0.01 -0.00 -0.04 1.99 2.01 2dhsA5 GLU 135 HG2 0.12 -0.20 -0.01 -0.04 2.34 2.21 2dhsA5 GLU 135 HG3 0.07 0.05 -0.01 -0.04 2.34 2.41 2dhsA5 GLU 136 H 0.07 0.71 0.39 -0.55 8.60 9.21 2dhsA5 GLU 136 HA 0.00 0.18 0.93 -0.75 4.29 4.65 2dhsA5 GLU 136 HB2 0.01 0.00 -0.09 -0.04 2.09 1.98 2dhsA5 GLU 136 HB3 0.01 -0.06 0.08 -0.04 1.99 1.98 2dhsA5 GLU 136 HG2 -0.00 0.01 -0.13 -0.04 2.34 2.18 2dhsA5 GLU 136 HG3 -0.00 0.05 0.07 -0.04 2.34 2.42 2dhsA5 CYS 137 H -0.02 0.24 0.13 -0.55 8.50 8.30 2dhsA5 CYS 137 HA -0.09 0.16 1.04 -0.75 4.58 4.93 2dhsA5 CYS 137 HB2 -0.09 0.10 0.01 -0.04 2.97 2.95 2dhsA5 CYS 137 HB3 -0.10 -0.01 -0.08 -0.04 2.97 2.74 2dhsA5 ARG 138 H -0.04 0.52 0.34 -0.55 8.46 8.73 2dhsA5 ARG 138 HA -0.00 0.09 0.96 -0.75 4.34 4.63 2dhsA5 ARG 138 HB2 0.08 -0.07 0.00 -0.04 1.90 1.88 2dhsA5 ARG 138 HB3 0.01 0.01 0.08 -0.04 1.80 1.86 2dhsA5 ARG 138 HG2 0.00 -0.03 -0.50 -0.04 1.67 1.10 2dhsA5 ARG 138 HG3 0.04 0.24 -0.14 -0.04 1.67 1.77 2dhsA5 ARG 138 HD2 0.02 -0.02 -0.11 -0.04 3.22 3.07 2dhsA5 ARG 138 HD3 -0.02 0.01 -0.10 -0.04 3.22 3.07 2dhsA5 ILE 139 H 0.02 0.22 0.25 -0.55 8.25 8.18 2dhsA5 ILE 139 HA 0.04 0.17 1.02 -0.75 4.18 4.66 2dhsA5 ILE 139 HB 0.00 -0.20 -0.07 -0.04 1.89 1.58 2dhsA5 ILE 139 HG12 0.01 0.11 -0.05 -0.04 1.49 1.52 2dhsA5 ILE 139 HG13 -0.01 0.03 -0.21 -0.04 1.21 0.98 2dhsA5 ILE 139 HG23 0.01 0.02 -0.31 -0.04 0.93 0.61 2dhsA5 ILE 139 HD13 0.01 0.01 -0.58 -0.04 0.88 0.28 2dhsA5 LEU 140 H 0.05 0.83 0.39 -0.55 8.37 9.10 2dhsA5 LEU 140 HA 0.04 0.15 1.07 -0.75 4.35 4.85 2dhsA5 LEU 140 HB2 0.09 -0.02 0.13 -0.04 1.64 1.80 2dhsA5 LEU 140 HB3 0.07 0.02 0.03 -0.04 1.64 1.72 2dhsA5 LEU 140 HG 0.21 -0.07 -0.30 -0.04 1.64 1.44 2dhsA5 LEU 140 HD13 0.28 0.01 -0.13 -0.04 0.93 1.04 2dhsA5 LEU 140 HD23 0.04 0.05 -0.18 -0.04 0.89 0.77 2dhsA5 ARG 141 H 0.02 0.32 0.23 -0.55 8.46 8.49 2dhsA5 ARG 141 HA 0.02 -0.23 1.07 -0.75 4.34 4.44 2dhsA5 ARG 141 HB2 0.01 0.10 -0.01 -0.04 1.90 1.96 2dhsA5 ARG 141 HB3 0.01 0.07 -0.03 -0.04 1.80 1.80 2dhsA5 ARG 141 HG2 0.01 -0.03 -0.03 -0.04 1.67 1.58 2dhsA5 ARG 141 HG3 0.01 0.04 -0.04 -0.04 1.67 1.64 2dhsA5 ARG 141 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.14 2dhsA5 ARG 141 HD3 0.00 -0.00 -0.03 -0.04 3.22 3.15 2dhsA5 GLY 142 H 0.01 0.15 0.45 -0.55 8.43 8.49 2dhsA5 GLY 142 HA2 0.01 0.29 1.03 -0.51 4.01 4.83 2dhsA5 GLY 142 HA3 0.01 0.03 0.41 -0.51 4.01 3.95 2dhsA5 PRO 143 HA 0.00 0.11 0.38 -0.51 4.44 4.42 2dhsA5 PRO 143 HB2 0.00 0.06 0.09 -0.04 2.28 2.39 2dhsA5 PRO 143 HB3 0.00 0.04 0.12 -0.04 2.02 2.13 2dhsA5 PRO 143 HG2 0.01 0.05 0.01 -0.04 2.03 2.06 2dhsA5 PRO 143 HG3 0.00 0.06 0.08 -0.04 2.03 2.14 2dhsA5 PRO 143 HD2 0.01 0.09 0.25 -0.04 3.68 3.99 2dhsA5 PRO 143 HD3 0.01 0.19 0.24 -0.04 3.65 4.04 2dhsA5 ASP 144 H 0.01 0.03 -0.71 -0.55 8.40 7.18 2dhsA5 ASP 144 HA 0.00 0.08 0.36 -0.75 4.63 4.32 2dhsA5 ASP 144 HB2 0.01 -0.02 0.07 -0.04 2.71 2.73 2dhsA5 ASP 144 HB3 0.01 0.01 0.01 -0.04 2.70 2.68 2dhsA5 GLY 145 H 0.00 0.14 -0.47 -0.55 8.43 7.57 2dhsA5 GLY 145 HA2 0.00 0.03 0.24 -0.51 4.01 3.78 2dhsA5 GLY 145 HA3 0.00 0.17 0.75 -0.51 4.01 4.42 2dhsA5 LEU 146 H 0.00 0.11 0.11 -0.55 8.37 8.05 2dhsA5 LEU 146 HA 0.00 0.14 0.57 -0.75 4.35 4.32 2dhsA5 LEU 146 HB2 0.00 -0.03 0.15 -0.04 1.64 1.72 2dhsA5 LEU 146 HB3 0.00 0.13 -0.02 -0.04 1.64 1.71 2dhsA5 LEU 146 HG 0.00 0.02 -0.11 -0.04 1.64 1.52 2dhsA5 LEU 146 HD13 0.00 -0.01 -0.33 -0.04 0.93 0.55 2dhsA5 LEU 146 HD23 0.01 0.03 -0.28 -0.04 0.89 0.61 2dhsA5 SER 147 H 0.00 0.29 0.27 -0.55 8.46 8.48 2dhsA5 SER 147 HA 0.01 -0.22 0.78 -0.75 4.49 4.30 2dhsA5 SER 147 HB2 0.01 0.10 0.19 -0.04 3.95 4.20 2dhsA5 SER 147 HB3 0.00 0.02 0.23 -0.04 3.93 4.14 2dhsA5 ARG 148 H 0.01 -0.12 0.42 -0.55 8.46 8.22 2dhsA5 ARG 148 HA 0.01 0.08 0.40 -0.75 4.34 4.07 2dhsA5 ARG 148 HB2 0.03 0.08 0.03 -0.04 1.90 2.00 2dhsA5 ARG 148 HB3 0.02 -0.04 0.11 -0.04 1.80 1.84 2dhsA5 ARG 148 HG2 0.03 -0.09 -0.28 -0.04 1.67 1.30 2dhsA5 ARG 148 HG3 0.02 0.03 0.09 -0.04 1.67 1.77 2dhsA5 ARG 148 HD2 0.07 -0.02 -0.05 -0.04 3.22 3.17 2dhsA5 ARG 148 HD3 0.04 0.09 -0.21 -0.04 3.22 3.10 2dhsA5 GLY 149 H 0.01 0.02 -0.31 -0.55 8.43 7.60 2dhsA5 GLY 149 HA2 -0.01 0.00 0.12 -0.51 4.01 3.62 2dhsA5 GLY 149 HA3 -0.01 0.24 0.83 -0.51 4.01 4.55 2dhsA5 CYS 150 H 0.01 0.22 0.16 -0.55 8.50 8.34 2dhsA5 CYS 150 HA -0.12 0.28 0.81 -0.75 4.58 4.80 2dhsA5 CYS 150 HB2 -0.00 0.11 -0.07 -0.04 2.97 2.97 2dhsA5 CYS 150 HB3 0.07 -0.13 0.03 -0.04 2.97 2.91 2dhsA5 ALA 151 H -0.25 0.48 0.21 -0.55 8.40 8.29 2dhsA5 ALA 151 HA 0.07 0.00 0.83 -0.75 4.34 4.49 2dhsA5 ALA 151 HB3 -0.04 0.04 -0.05 -0.04 1.41 1.32 2dhsA5 PHE 152 H 0.18 0.43 0.17 -0.55 8.34 8.57 2dhsA5 PHE 152 HA 0.01 0.30 1.04 -0.75 4.62 5.22 2dhsA5 PHE 152 HB2 -0.00 -0.08 0.04 -0.04 3.15 3.07 2dhsA5 PHE 152 HB3 0.00 0.03 0.02 -0.04 3.06 3.07 2dhsA5 PHE 152 HD2 0.05 -0.04 -0.14 -0.04 7.28 7.11 2dhsA5 PHE 152 HE2 0.11 -0.00 -0.08 -0.04 7.38 7.37 2dhsA5 PHE 152 HZ 0.23 0.01 -0.05 -0.04 7.32 7.47 2dhsA5 VAL 153 H 0.04 0.46 0.31 -0.55 8.24 8.50 2dhsA5 VAL 153 HA -0.03 0.15 0.91 -0.75 4.13 4.41 2dhsA5 VAL 153 HB -0.15 -0.04 -0.04 -0.04 2.12 1.85 2dhsA5 VAL 153 HG13 -0.12 0.05 -0.09 -0.04 0.97 0.77 2dhsA5 VAL 153 HG23 -0.55 -0.04 -0.27 -0.04 0.95 0.05 2dhsA5 THR 154 H 0.04 0.59 0.30 -0.55 8.28 8.67 2dhsA5 THR 154 HA 0.00 0.44 1.06 -0.75 4.39 5.15 2dhsA5 THR 154 HB 0.03 -0.15 0.18 -0.04 4.32 4.34 2dhsA5 THR 154 HG23 0.02 0.02 -0.02 -0.04 1.22 1.20 2dhsA5 PHE 155 H -0.03 0.34 0.08 -0.55 8.34 8.18 2dhsA5 PHE 155 HA 0.03 0.02 0.82 -0.75 4.62 4.73 2dhsA5 PHE 155 HB2 0.06 0.16 0.34 -0.04 3.15 3.66 2dhsA5 PHE 155 HB3 0.04 -0.01 -0.17 -0.04 3.06 2.88 2dhsA5 PHE 155 HD2 0.11 0.01 -0.28 -0.04 7.28 7.08 2dhsA5 PHE 155 HE2 0.29 -0.04 -0.20 -0.04 7.38 7.39 2dhsA5 PHE 155 HZ 0.22 0.15 -0.32 -0.04 7.32 7.33 2dhsA5 THR 156 H 0.25 0.12 0.10 -0.55 8.28 8.20 2dhsA5 THR 156 HA 0.11 0.03 0.36 -0.75 4.39 4.14 2dhsA5 THR 156 HB 0.13 -0.01 0.01 -0.04 4.32 4.41 2dhsA5 THR 156 HG23 0.19 0.00 0.03 -0.04 1.22 1.40 2dhsA5 THR 157 H -0.04 0.25 0.38 -0.55 8.28 8.32 2dhsA5 THR 157 HA 0.00 0.22 0.75 -0.75 4.39 4.60 2dhsA5 THR 157 HB -0.02 -0.18 0.18 -0.04 4.32 4.26 2dhsA5 THR 157 HG23 0.02 0.03 -0.15 -0.04 1.22 1.08 2dhsA5 ARG 158 H -0.03 0.19 0.19 -0.55 8.46 8.26 2dhsA5 ARG 158 HA 0.21 0.16 0.65 -0.75 4.34 4.60 2dhsA5 ARG 158 HB2 -0.70 0.03 0.11 -0.04 1.90 1.30 2dhsA5 ARG 158 HB3 -0.09 0.30 0.24 -0.04 1.80 2.21 2dhsA5 ARG 158 HG2 -0.11 -0.39 0.28 -0.04 1.67 1.41 2dhsA5 ARG 158 HG3 -0.22 0.05 0.07 -0.04 1.67 1.54 2dhsA5 ARG 158 HD2 -0.08 -0.01 0.09 -0.04 3.22 3.19 2dhsA5 ARG 158 HD3 -0.10 0.11 0.11 -0.04 3.22 3.31 2dhsA5 ALA 159 H -0.09 0.12 0.08 -0.55 8.40 7.96 2dhsA5 ALA 159 HA -0.11 0.12 0.34 -0.75 4.34 3.94 2dhsA5 ALA 159 HB3 -0.05 0.03 0.09 -0.04 1.41 1.44 2dhsA5 MET 160 H -0.03 0.05 -0.30 -0.55 8.47 7.64 2dhsA5 MET 160 HA 0.09 0.11 0.31 -0.75 4.52 4.28 2dhsA5 MET 160 HB2 0.10 -0.07 0.02 -0.04 2.15 2.16 2dhsA5 MET 160 HB3 0.17 0.10 -0.11 -0.04 2.03 2.14 2dhsA5 MET 160 HG2 0.35 -0.03 -0.06 -0.04 2.63 2.85 2dhsA5 MET 160 HG3 0.43 0.03 -0.15 -0.04 2.56 2.84 2dhsA5 MET 160 HE3 0.13 0.05 -0.01 -0.04 2.10 2.23 2dhsA5 ALA 161 H -0.23 0.21 -0.47 -0.55 8.40 7.36 2dhsA5 ALA 161 HA -0.29 0.01 0.34 -0.75 4.34 3.65 2dhsA5 ALA 161 HB3 -0.09 0.05 0.14 -0.04 1.41 1.47 2dhsA5 GLN 162 H -0.05 0.58 -0.16 -0.55 8.47 8.30 2dhsA5 GLN 162 HA 0.01 -0.03 0.39 -0.75 4.36 3.97 2dhsA5 GLN 162 HB2 -0.08 0.16 0.15 -0.04 2.15 2.34 2dhsA5 GLN 162 HB3 -0.08 -0.05 0.08 -0.04 2.02 1.93 2dhsA5 GLN 162 HG2 -0.16 -0.05 0.06 -0.04 2.40 2.21 2dhsA5 GLN 162 HG3 -0.21 0.23 0.05 -0.04 2.39 2.42 2dhsA5 GLN 162 HE21 -0.41 0.02 -0.00 -0.04 6.97 6.54 2dhsA5 GLN 162 HE22 -0.25 -0.01 -0.02 -0.04 7.69 7.37 2dhsA5 THR 163 H -0.03 0.37 -0.45 -0.55 8.28 7.63 2dhsA5 THR 163 HA -0.10 0.01 0.38 -0.75 4.39 3.92 2dhsA5 THR 163 HB 0.02 0.29 0.15 -0.04 4.32 4.74 2dhsA5 THR 163 HG23 -0.11 -0.01 -0.09 -0.04 1.22 0.98 2dhsA5 ALA 164 H -0.12 0.40 -0.27 -0.55 8.40 7.87 2dhsA5 ALA 164 HA -1.53 0.05 0.31 -0.75 4.34 2.41 2dhsA5 ALA 164 HB3 -0.13 0.04 0.05 -0.04 1.41 1.34 2dhsA5 ILE 165 H -0.11 0.32 -0.40 -0.55 8.25 7.51 2dhsA5 ILE 165 HA -0.03 -0.03 0.41 -0.75 4.18 3.77 2dhsA5 ILE 165 HB -0.07 0.28 0.23 -0.04 1.89 2.28 2dhsA5 ILE 165 HG12 0.01 0.03 -0.11 -0.04 1.49 1.37 2dhsA5 ILE 165 HG13 0.01 0.12 0.08 -0.04 1.21 1.38 2dhsA5 ILE 165 HG23 -0.12 0.06 0.06 -0.04 0.93 0.89 2dhsA5 ILE 165 HD13 0.02 -0.02 0.14 -0.04 0.88 0.97 2dhsA5 LYS 166 H -0.13 0.43 -0.18 -0.55 8.42 8.00 2dhsA5 LYS 166 HA -0.02 0.02 0.32 -0.75 4.32 3.88 2dhsA5 LYS 166 HB2 -0.06 -0.03 0.10 -0.04 1.87 1.85 2dhsA5 LYS 166 HB3 -0.10 0.17 0.13 -0.04 1.79 1.94 2dhsA5 LYS 166 HG2 -0.04 -0.03 -0.00 -0.04 1.46 1.35 2dhsA5 LYS 166 HG3 -0.04 0.02 -0.16 -0.04 1.46 1.24 2dhsA5 LYS 166 HD2 -0.01 -0.00 0.11 -0.04 1.69 1.74 2dhsA5 LYS 166 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.64 2dhsA5 LYS 166 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.92 2dhsA5 LYS 166 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 2dhsA5 ALA 167 H -0.25 0.33 -0.35 -0.55 8.40 7.58 2dhsA5 ALA 167 HA -0.05 0.07 0.51 -0.75 4.34 4.12 2dhsA5 ALA 167 HB3 -0.21 0.01 0.06 -0.04 1.41 1.24 2dhsA5 MET 168 H -0.09 0.36 -0.17 -0.55 8.47 8.02 2dhsA5 MET 168 HA -0.01 0.21 0.96 -0.75 4.52 4.92 2dhsA5 MET 168 HB2 -0.03 -0.05 0.05 -0.04 2.15 2.09 2dhsA5 MET 168 HB3 -0.02 -0.05 -0.07 -0.04 2.03 1.86 2dhsA5 MET 168 HG2 -0.16 0.25 -0.05 -0.04 2.63 2.63 2dhsA5 MET 168 HG3 -0.11 -0.07 -0.12 -0.04 2.56 2.22 2dhsA5 MET 168 HE3 0.01 -0.03 -0.04 -0.04 2.10 2.00 2dhsA5 HIS 169 H 0.06 0.32 0.30 -0.55 8.41 8.55 2dhsA5 HIS 169 HA -0.02 -0.03 0.40 -0.75 4.63 4.22 2dhsA5 HIS 169 HB2 -0.02 0.11 0.38 -0.04 3.26 3.69 2dhsA5 HIS 169 HB3 -0.03 0.12 0.11 -0.04 3.20 3.36 2dhsA5 HIS 169 HD2 0.01 -0.28 0.09 -0.04 6.97 6.74 2dhsA5 HIS 169 HE1 0.00 -0.01 0.03 -0.04 7.75 7.73 2dhsA5 GLN 170 H 0.01 0.03 -1.01 -0.55 8.47 6.95 2dhsA5 GLN 170 HA -0.04 0.15 0.86 -0.75 4.36 4.58 2dhsA5 GLN 170 HB2 -0.00 0.36 0.05 -0.04 2.15 2.51 2dhsA5 GLN 170 HB3 -0.01 -0.02 -0.01 -0.04 2.02 1.94 2dhsA5 GLN 170 HG2 0.01 -0.02 0.03 -0.04 2.40 2.38 2dhsA5 GLN 170 HG3 0.02 -0.03 0.04 -0.04 2.39 2.37 2dhsA5 GLN 170 HE21 0.20 -0.04 -0.12 -0.04 6.97 6.97 2dhsA5 GLN 170 HE22 0.08 -0.02 -0.05 -0.04 7.69 7.66 2dhsA5 ALA 171 H -0.03 0.21 -0.15 -0.55 8.40 7.88 2dhsA5 ALA 171 HA -0.02 0.07 0.48 -0.75 4.34 4.12 2dhsA5 ALA 171 HB3 -0.01 0.02 0.15 -0.04 1.41 1.53 2dhsA5 GLN 172 H -0.08 0.08 -0.64 -0.55 8.47 7.29 2dhsA5 GLN 172 HA -0.06 -0.10 0.36 -0.75 4.36 3.81 2dhsA5 GLN 172 HB2 -0.12 0.06 -0.11 -0.04 2.15 1.95 2dhsA5 GLN 172 HB3 -0.10 -0.25 0.17 -0.04 2.02 1.80 2dhsA5 GLN 172 HG2 -0.13 0.20 0.12 -0.04 2.40 2.55 2dhsA5 GLN 172 HG3 -0.20 0.06 -0.27 -0.04 2.39 1.94 2dhsA5 GLN 172 HE21 -0.21 -0.06 0.03 -0.04 6.97 6.69 2dhsA5 GLN 172 HE22 -0.32 -0.07 0.06 -0.04 7.69 7.32 2dhsA5 THR 173 H -0.04 -0.07 0.24 -0.55 8.28 7.86 2dhsA5 THR 173 HA -0.02 0.21 0.61 -0.75 4.39 4.44 2dhsA5 THR 173 HB -0.02 0.02 0.13 -0.04 4.32 4.41 2dhsA5 THR 173 HG23 -0.02 -0.04 -0.00 -0.04 1.22 1.12 2dhsA5 MET 174 H -0.04 -0.10 0.05 -0.55 8.47 7.82 2dhsA5 MET 174 HA -0.03 0.00 0.40 -0.75 4.52 4.14 2dhsA5 MET 174 HB2 -0.03 0.28 0.00 -0.04 2.15 2.37 2dhsA5 MET 174 HB3 -0.02 -0.05 0.04 -0.04 2.03 1.96 2dhsA5 MET 174 HG2 -0.06 -0.05 -0.04 -0.04 2.63 2.44 2dhsA5 MET 174 HG3 -0.06 0.04 -0.53 -0.04 2.56 1.97 2dhsA5 MET 174 HE3 -0.02 0.04 -0.05 -0.04 2.10 2.03 2dhsA5 GLU 175 H -0.01 0.14 0.09 -0.55 8.60 8.27 2dhsA5 GLU 175 HA -0.01 0.02 0.37 -0.75 4.29 3.92 2dhsA5 GLU 175 HB2 -0.01 0.03 0.28 -0.04 2.09 2.35 2dhsA5 GLU 175 HB3 -0.01 -0.02 0.05 -0.04 1.99 1.98 2dhsA5 GLU 175 HG2 -0.01 -0.20 -0.47 -0.04 2.34 1.61 2dhsA5 GLU 175 HG3 -0.01 0.15 -0.17 -0.04 2.34 2.26 2dhsA5 GLY 176 H -0.01 0.73 0.30 -0.55 8.43 8.91 2dhsA5 GLY 176 HA2 -0.01 0.02 0.35 -0.51 4.01 3.86 2dhsA5 GLY 176 HA3 -0.01 0.03 0.28 -0.51 4.01 3.80 2dhsA5 CYS 177 H -0.01 0.09 -0.40 -0.55 8.50 7.62 2dhsA5 CYS 177 HA -0.01 0.26 0.63 -0.75 4.58 4.71 2dhsA5 CYS 177 HB2 -0.01 0.08 -0.28 -0.04 2.97 2.72 2dhsA5 CYS 177 HB3 -0.01 -0.09 -0.16 -0.04 2.97 2.66 2dhsA5 SER 178 H -0.01 0.21 -0.00 -0.55 8.46 8.11 2dhsA5 SER 178 HA -0.01 0.11 0.53 -0.75 4.49 4.37 2dhsA5 SER 178 HB2 0.00 0.03 0.17 -0.04 3.95 4.12 2dhsA5 SER 178 HB3 0.00 -0.00 0.08 -0.04 3.93 3.97 2dhsA5 SER 179 H -0.03 0.31 -0.73 -0.55 8.46 7.46 2dhsA5 SER 179 HA -0.04 -0.24 0.44 -0.75 4.49 3.89 2dhsA5 SER 179 HB2 -0.08 0.17 0.15 -0.04 3.95 4.15 2dhsA5 SER 179 HB3 -0.08 -0.03 -0.04 -0.04 3.93 3.74 2dhsA5 PRO 180 HA -0.02 0.11 0.42 -0.51 4.44 4.44 2dhsA5 PRO 180 HB2 -0.02 0.05 -0.03 -0.04 2.28 2.25 2dhsA5 PRO 180 HB3 -0.02 0.00 0.06 -0.04 2.02 2.02 2dhsA5 PRO 180 HG2 -0.03 0.12 -0.02 -0.04 2.03 2.07 2dhsA5 PRO 180 HG3 -0.02 0.11 0.04 -0.04 2.03 2.12 2dhsA5 PRO 180 HD2 -0.04 -0.15 0.37 -0.04 3.68 3.81 2dhsA5 PRO 180 HD3 -0.03 0.11 0.18 -0.04 3.65 3.87 2dhsA5 MET 181 H -0.04 0.01 -0.29 -0.55 8.47 7.60 2dhsA5 MET 181 HA -0.03 0.47 0.85 -0.75 4.52 5.05 2dhsA5 MET 181 HB2 -0.02 -0.06 -0.18 -0.04 2.15 1.84 2dhsA5 MET 181 HB3 -0.03 -0.01 -0.18 -0.04 2.03 1.77 2dhsA5 MET 181 HG2 -0.01 -0.04 0.08 -0.04 2.63 2.62 2dhsA5 MET 181 HG3 -0.01 0.08 0.04 -0.04 2.56 2.63 2dhsA5 MET 181 HE3 0.03 -0.02 -0.04 -0.04 2.10 2.02 2dhsA5 VAL 182 H -0.04 0.16 0.16 -0.55 8.24 7.97 2dhsA5 VAL 182 HA 0.02 0.16 0.74 -0.75 4.13 4.30 2dhsA5 VAL 182 HB -0.01 0.15 -0.09 -0.04 2.12 2.13 2dhsA5 VAL 182 HG13 -0.08 -0.05 0.12 -0.04 0.97 0.92 2dhsA5 VAL 182 HG23 0.15 0.02 -0.08 -0.04 0.95 1.00 2dhsA5 VAL 183 H 0.25 0.24 0.13 -0.55 8.24 8.32 2dhsA5 VAL 183 HA 0.01 0.49 0.98 -0.75 4.13 4.86 2dhsA5 VAL 183 HB 0.06 -0.07 0.05 -0.04 2.12 2.11 2dhsA5 VAL 183 HG13 0.13 -0.00 -0.21 -0.04 0.97 0.85 2dhsA5 VAL 183 HG23 0.04 -0.00 -0.31 -0.04 0.95 0.64 2dhsA5 LYS 184 H 0.08 0.48 0.29 -0.55 8.42 8.71 2dhsA5 LYS 184 HA -0.01 0.10 0.82 -0.75 4.32 4.47 2dhsA5 LYS 184 HB2 -0.09 0.02 -0.17 -0.04 1.87 1.59 2dhsA5 LYS 184 HB3 0.09 0.01 -0.02 -0.04 1.79 1.82 2dhsA5 LYS 184 HG2 0.04 0.20 -0.04 -0.04 1.46 1.62 2dhsA5 LYS 184 HG3 -0.11 -0.03 0.12 -0.04 1.46 1.41 2dhsA5 LYS 184 HD2 -0.03 -0.00 0.00 -0.04 1.69 1.62 2dhsA5 LYS 184 HD3 -0.05 -0.02 -0.02 -0.04 1.68 1.55 2dhsA5 LYS 184 HE2 0.07 -0.05 -0.08 -0.04 2.99 2.88 2dhsA5 LYS 184 HE3 0.04 0.13 -0.06 -0.04 2.99 3.05 2dhsA5 PHE 185 H 0.15 0.11 0.16 -0.55 8.34 8.21 2dhsA5 PHE 185 HA 0.01 0.32 0.66 -0.75 4.62 4.86 2dhsA5 PHE 185 HB2 -0.04 -0.07 0.16 -0.04 3.15 3.16 2dhsA5 PHE 185 HB3 -0.03 -0.02 0.08 -0.04 3.06 3.04 2dhsA5 PHE 185 HD2 -0.05 -0.03 -0.10 -0.04 7.28 7.06 2dhsA5 PHE 185 HE2 -0.07 0.00 0.14 -0.04 7.38 7.41 2dhsA5 PHE 185 HZ -0.05 0.46 0.26 -0.04 7.32 7.94 2dhsA5 ALA 186 H -0.46 0.26 -0.00 -0.55 8.40 7.65 2dhsA5 ALA 186 HA -0.02 0.07 0.46 -0.75 4.34 4.09 2dhsA5 ALA 186 HB3 -0.09 -0.00 -0.04 -0.04 1.41 1.24 2dhsA5 ASP 187 H 0.00 0.18 0.06 -0.55 8.40 8.10 2dhsA5 ASP 187 HA 0.09 0.25 0.62 -0.75 4.63 4.83 2dhsA5 ASP 187 HB2 0.05 0.00 0.04 -0.04 2.71 2.76 2dhsA5 ASP 187 HB3 0.12 0.07 -0.19 -0.04 2.70 2.67