============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 22 0.900 50.031 30.910 51.322 -99.200 -91.000 HIS 30 0.900 55.568 33.622 66.677 -99.200 -91.000 PHE 35 1.000 46.311 32.938 65.444 -99.200 -91.000 PHE 41 1.000 29.711 35.288 60.038 -99.200 -91.000 HIS 74 0.900 30.972 45.006 71.980 -99.200 -91.000 PHE 75 1.000 35.420 42.661 67.958 -99.200 -91.000 TYR 86 0.840 26.262 40.058 58.616 -99.200 -91.000 TYR 90 0.840 38.141 38.277 68.885 -99.200 -91.000 TRP 92 1.040 42.406 33.992 71.366 -99.200 -91.000 TRP6 92 1.020 43.311 31.834 71.043 -99.200 -91.000 HIS 124 0.900 47.511 21.665 58.543 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f08B1 ASP 1 HA -0.01 -0.13 0.22 -0.75 4.63 3.96 2f08B1 ASP 1 HB2 0.03 0.16 0.07 -0.04 2.71 2.93 2f08B1 ASP 1 HB3 0.02 -0.08 0.09 -0.04 2.70 2.69 2f08B1 GLN 2 H -0.06 0.02 0.10 -0.55 8.47 7.98 2f08B1 GLN 2 HA -0.03 0.19 0.49 -0.75 4.36 4.24 2f08B1 GLN 2 HB2 -0.04 -0.03 0.11 -0.04 2.15 2.15 2f08B1 GLN 2 HB3 -0.08 -0.06 0.12 -0.04 2.02 1.96 2f08B1 GLN 2 HG2 -0.04 0.02 -0.18 -0.04 2.40 2.16 2f08B1 GLN 2 HG3 -0.02 0.00 0.16 -0.04 2.39 2.50 2f08B1 GLN 2 HE21 -0.01 0.02 0.04 -0.04 6.97 6.98 2f08B1 GLN 2 HE22 -0.01 0.03 0.05 -0.04 7.69 7.72 2f08B1 VAL 3 H -0.02 0.57 0.42 -0.55 8.24 8.66 2f08B1 VAL 3 HA -0.03 0.08 0.91 -0.75 4.13 4.34 2f08B1 VAL 3 HB 0.06 0.11 0.01 -0.04 2.12 2.25 2f08B1 VAL 3 HG13 0.02 -0.00 -0.24 -0.04 0.97 0.71 2f08B1 VAL 3 HG23 0.03 0.01 -0.21 -0.04 0.95 0.74 2f08B1 ASP 4 H 0.05 0.68 0.11 -0.55 8.40 8.70 2f08B1 ASP 4 HA 0.02 0.05 0.62 -0.75 4.63 4.57 2f08B1 ASP 4 HB2 0.14 0.06 0.04 -0.04 2.71 2.90 2f08B1 ASP 4 HB3 0.08 0.01 -0.04 -0.04 2.70 2.71 2f08B1 VAL 5 H 0.01 0.20 0.25 -0.55 8.24 8.15 2f08B1 VAL 5 HA -0.01 0.29 1.08 -0.75 4.13 4.74 2f08B1 VAL 5 HB -0.02 -0.08 -0.08 -0.04 2.12 1.90 2f08B1 VAL 5 HG13 0.01 0.03 -0.37 -0.04 0.97 0.59 2f08B1 VAL 5 HG23 -0.00 -0.02 -0.16 -0.04 0.95 0.73 2f08B1 LYS 6 H -0.03 0.66 0.38 -0.55 8.42 8.87 2f08B1 LYS 6 HA -0.01 0.13 0.87 -0.75 4.32 4.56 2f08B1 LYS 6 HB2 -0.04 0.02 0.19 -0.04 1.87 1.99 2f08B1 LYS 6 HB3 -0.03 0.06 -0.03 -0.04 1.79 1.76 2f08B1 LYS 6 HG2 -0.03 -0.00 0.01 -0.04 1.46 1.39 2f08B1 LYS 6 HG3 -0.01 0.02 0.06 -0.04 1.46 1.49 2f08B1 LYS 6 HD2 -0.01 0.06 -0.36 -0.04 1.69 1.33 2f08B1 LYS 6 HD3 -0.04 -0.01 -0.09 -0.04 1.68 1.50 2f08B1 LYS 6 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.91 2f08B1 LYS 6 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 2f08B1 ASP 7 H -0.01 0.18 0.18 -0.55 8.40 8.20 2f08B1 ASP 7 HA -0.03 0.18 0.76 -0.75 4.63 4.79 2f08B1 ASP 7 HB2 -0.01 0.11 0.15 -0.04 2.71 2.92 2f08B1 ASP 7 HB3 -0.01 0.06 0.16 -0.04 2.70 2.86 2f08B1 CYS 8 H -0.04 0.58 0.18 -0.55 8.50 8.67 2f08B1 CYS 8 HA -0.03 0.28 0.88 -0.75 4.58 4.96 2f08B1 CYS 8 HB2 -0.04 0.00 0.13 -0.04 2.97 3.03 2f08B1 CYS 8 HB3 -0.04 0.05 -0.08 -0.04 2.97 2.86 2f08B1 ALA 9 H -0.02 -0.03 -0.14 -0.55 8.40 7.66 2f08B1 ALA 9 HA -0.03 0.27 0.75 -0.75 4.34 4.58 2f08B1 ALA 9 HB3 -0.03 -0.01 0.01 -0.04 1.41 1.34 2f08B1 ASN 10 H -0.01 0.06 0.05 -0.55 8.53 8.08 2f08B1 ASN 10 HA -0.00 0.26 0.81 -0.75 4.76 5.07 2f08B1 ASN 10 HB2 -0.00 0.03 -0.15 -0.04 2.88 2.72 2f08B1 ASN 10 HB3 0.00 0.02 0.13 -0.04 2.79 2.90 2f08B1 ASN 10 HD21 0.01 0.01 0.03 -0.04 7.03 7.04 2f08B1 ASN 10 HD22 0.01 0.00 0.07 -0.04 7.74 7.78 2f08B1 ASN 11 H -0.00 0.03 -0.03 -0.55 8.53 7.99 2f08B1 ASN 11 HA 0.01 -0.02 0.35 -0.75 4.76 4.35 2f08B1 ASN 11 HB2 0.01 0.18 -0.09 -0.04 2.88 2.93 2f08B1 ASN 11 HB3 0.01 0.08 0.18 -0.04 2.79 3.03 2f08B1 ASN 11 HD21 0.00 0.03 -0.06 -0.04 7.03 6.95 2f08B1 ASN 11 HD22 0.00 0.08 -0.20 -0.04 7.74 7.57 2f08B1 GLU 12 H 0.02 -0.14 -0.18 -0.55 8.60 7.76 2f08B1 GLU 12 HA 0.07 0.19 0.49 -0.75 4.29 4.28 2f08B1 GLU 12 HB2 0.04 -0.21 0.17 -0.04 2.09 2.05 2f08B1 GLU 12 HB3 0.17 0.11 0.13 -0.04 1.99 2.36 2f08B1 GLU 12 HG2 0.06 0.28 0.16 -0.04 2.34 2.80 2f08B1 GLU 12 HG3 0.06 0.06 0.05 -0.04 2.34 2.47 2f08B1 ILE 13 H 0.03 -0.13 -0.15 -0.55 8.25 7.45 2f08B1 ILE 13 HA 0.13 0.09 0.51 -0.75 4.18 4.16 2f08B1 ILE 13 HB 0.01 -0.05 0.01 -0.04 1.89 1.81 2f08B1 ILE 13 HG12 -0.04 -0.21 -0.06 -0.04 1.49 1.14 2f08B1 ILE 13 HG13 -0.05 0.01 -0.25 -0.04 1.21 0.88 2f08B1 ILE 13 HG23 0.02 0.04 -0.35 -0.04 0.93 0.60 2f08B1 ILE 13 HD13 -0.04 0.03 -0.21 -0.04 0.88 0.62 2f08B1 LYS 14 H 0.10 0.67 0.48 -0.55 8.42 9.11 2f08B1 LYS 14 HA 0.03 0.14 0.69 -0.75 4.32 4.42 2f08B1 LYS 14 HB2 0.04 -0.03 0.09 -0.04 1.87 1.93 2f08B1 LYS 14 HB3 0.02 -0.04 0.03 -0.04 1.79 1.76 2f08B1 LYS 14 HG2 0.05 -0.03 -0.04 -0.04 1.46 1.40 2f08B1 LYS 14 HG3 0.01 -0.04 -0.07 -0.04 1.46 1.32 2f08B1 LYS 14 HD2 0.02 -0.04 -0.02 -0.04 1.69 1.60 2f08B1 LYS 14 HD3 0.03 0.07 -0.31 -0.04 1.68 1.43 2f08B1 LYS 14 HE2 0.06 0.16 0.07 -0.04 2.99 3.24 2f08B1 LYS 14 HE3 0.02 -0.07 -0.02 -0.04 2.99 2.89 2f08B1 LYS 15 H 0.05 0.32 0.30 -0.55 8.42 8.54 2f08B1 LYS 15 HA 0.01 0.14 0.51 -0.75 4.32 4.23 2f08B1 LYS 15 HB2 0.00 -0.00 0.10 -0.04 1.87 1.93 2f08B1 LYS 15 HB3 0.01 0.13 -0.24 -0.04 1.79 1.64 2f08B1 LYS 15 HG2 0.02 -0.10 -0.03 -0.04 1.46 1.31 2f08B1 LYS 15 HG3 0.01 0.01 -0.35 -0.04 1.46 1.09 2f08B1 LYS 15 HD2 0.00 0.02 -0.11 -0.04 1.69 1.57 2f08B1 LYS 15 HD3 0.01 -0.01 -0.11 -0.04 1.68 1.53 2f08B1 LYS 15 HE2 -0.00 -0.01 -0.12 -0.04 2.99 2.82 2f08B1 LYS 15 HE3 -0.01 0.03 -0.04 -0.04 2.99 2.94 2f08B1 VAL 16 H 0.00 0.31 0.21 -0.55 8.24 8.22 2f08B1 VAL 16 HA 0.01 0.32 1.01 -0.75 4.13 4.71 2f08B1 VAL 16 HB -0.00 -0.03 -0.01 -0.04 2.12 2.03 2f08B1 VAL 16 HG13 0.00 -0.01 -0.10 -0.04 0.97 0.82 2f08B1 VAL 16 HG23 -0.00 0.01 -0.24 -0.04 0.95 0.67 2f08B1 MET 17 H -0.01 0.61 0.32 -0.55 8.47 8.85 2f08B1 MET 17 HA -0.02 0.21 0.83 -0.75 4.52 4.79 2f08B1 MET 17 HB2 -0.02 0.20 -0.20 -0.04 2.15 2.10 2f08B1 MET 17 HB3 -0.02 -0.10 -0.51 -0.04 2.03 1.36 2f08B1 MET 17 HG2 0.00 0.00 0.02 -0.04 2.63 2.61 2f08B1 MET 17 HG3 -0.00 0.00 -0.11 -0.04 2.56 2.41 2f08B1 MET 17 HE3 0.00 0.02 -0.10 -0.04 2.10 1.98 2f08B1 VAL 18 H -0.03 0.47 0.16 -0.55 8.24 8.29 2f08B1 VAL 18 HA -0.15 0.23 1.09 -0.75 4.13 4.55 2f08B1 VAL 18 HB -0.44 0.02 -0.01 -0.04 2.12 1.64 2f08B1 VAL 18 HG13 0.01 -0.01 -0.27 -0.04 0.97 0.66 2f08B1 VAL 18 HG23 -0.09 0.03 -0.29 -0.04 0.95 0.56 2f08B1 ASP 19 H -0.16 0.50 0.27 -0.55 8.40 8.46 2f08B1 ASP 19 HA -0.02 0.03 0.48 -0.75 4.63 4.37 2f08B1 ASP 19 HB2 -0.07 0.02 0.24 -0.04 2.71 2.85 2f08B1 ASP 19 HB3 -0.03 0.02 0.09 -0.04 2.70 2.75 2f08B1 GLY 20 H 0.02 0.13 0.25 -0.55 8.43 8.29 2f08B1 GLY 20 HA2 0.05 -0.05 0.37 -0.51 4.01 3.88 2f08B1 GLY 20 HA3 0.07 0.10 0.53 -0.51 4.01 4.20 2f08B1 CYS 21 H 0.04 0.46 -0.09 -0.55 8.50 8.36 2f08B1 CYS 21 HA 0.10 0.19 0.89 -0.75 4.58 5.01 2f08B1 CYS 21 HB2 0.05 0.01 -0.09 -0.04 2.97 2.90 2f08B1 CYS 21 HB3 0.10 -0.03 -0.03 -0.04 2.97 2.97 2f08B1 HIS 22 H 0.12 0.26 0.03 -0.55 8.41 8.28 2f08B1 HIS 22 HA 0.02 0.26 0.66 -0.75 4.63 4.82 2f08B1 HIS 22 HB2 0.02 0.10 -0.35 -0.04 3.26 2.98 2f08B1 HIS 22 HB3 0.01 -0.06 -0.03 -0.04 3.20 3.08 2f08B1 HIS 22 HD2 0.00 -0.11 -0.27 -0.04 6.97 6.55 2f08B1 HIS 22 HE1 0.01 -0.03 0.00 -0.04 7.75 7.69 2f08B1 GLY 23 H -0.33 0.63 0.30 -0.55 8.43 8.48 2f08B1 GLY 23 HA2 -0.08 0.03 0.36 -0.51 4.01 3.81 2f08B1 GLY 23 HA3 -0.01 -0.04 0.43 -0.51 4.01 3.89 2f08B1 SER 24 H 0.01 0.09 0.24 -0.55 8.46 8.26 2f08B1 SER 24 HA 0.03 0.19 0.95 -0.75 4.49 4.91 2f08B1 SER 24 HB2 -0.37 0.02 0.20 -0.04 3.95 3.77 2f08B1 SER 24 HB3 0.01 -0.05 0.07 -0.04 3.93 3.93 2f08B1 ASP 25 H 0.03 0.42 0.06 -0.55 8.40 8.35 2f08B1 ASP 25 HA -0.06 0.03 0.52 -0.75 4.63 4.36 2f08B1 ASP 25 HB2 0.06 0.04 0.08 -0.04 2.71 2.86 2f08B1 ASP 25 HB3 0.02 0.05 0.13 -0.04 2.70 2.86 2f08B1 PRO 26 HA 0.08 0.26 0.52 -0.51 4.44 4.79 2f08B1 PRO 26 HB2 0.03 -0.06 0.07 -0.04 2.28 2.28 2f08B1 PRO 26 HB3 0.03 0.06 0.03 -0.04 2.02 2.11 2f08B1 PRO 26 HG2 0.01 -0.02 0.10 -0.04 2.03 2.08 2f08B1 PRO 26 HG3 0.01 0.07 0.11 -0.04 2.03 2.17 2f08B1 PRO 26 HD2 0.01 0.05 0.23 -0.04 3.68 3.92 2f08B1 PRO 26 HD3 -0.03 0.08 0.26 -0.04 3.65 3.92 2f08B1 CYS 27 H 0.11 0.81 0.29 -0.55 8.50 9.15 2f08B1 CYS 27 HA 0.11 0.14 0.80 -0.75 4.58 4.87 2f08B1 CYS 27 HB2 0.14 0.05 -0.03 -0.04 2.97 3.08 2f08B1 CYS 27 HB3 0.15 -0.10 0.04 -0.04 2.97 3.02 2f08B1 ILE 28 H 0.06 0.24 0.03 -0.55 8.25 8.03 2f08B1 ILE 28 HA -0.05 0.13 0.63 -0.75 4.18 4.13 2f08B1 ILE 28 HB -0.09 0.02 0.05 -0.04 1.89 1.83 2f08B1 ILE 28 HG12 0.03 0.10 -0.07 -0.04 1.49 1.50 2f08B1 ILE 28 HG13 0.02 -0.03 -0.06 -0.04 1.21 1.09 2f08B1 ILE 28 HG23 -0.40 -0.02 -0.31 -0.04 0.93 0.16 2f08B1 ILE 28 HD13 -0.01 -0.01 -0.21 -0.04 0.88 0.61 2f08B1 ILE 29 H -0.14 0.93 0.48 -0.55 8.25 8.97 2f08B1 ILE 29 HA 0.03 0.13 0.77 -0.75 4.18 4.35 2f08B1 ILE 29 HB -0.18 -0.04 0.17 -0.04 1.89 1.80 2f08B1 ILE 29 HG12 -1.06 0.01 -0.10 -0.04 1.49 0.30 2f08B1 ILE 29 HG13 -0.21 0.08 -0.05 -0.04 1.21 0.98 2f08B1 ILE 29 HG23 -0.25 -0.00 -0.15 -0.04 0.93 0.48 2f08B1 ILE 29 HD13 -0.27 -0.03 -0.12 -0.04 0.88 0.41 2f08B1 HIS 30 H 0.09 0.22 0.04 -0.55 8.41 8.22 2f08B1 HIS 30 HA -0.00 0.21 0.85 -0.75 4.63 4.93 2f08B1 HIS 30 HB2 0.03 -0.03 0.10 -0.04 3.26 3.33 2f08B1 HIS 30 HB3 0.01 0.22 -0.03 -0.04 3.20 3.36 2f08B1 HIS 30 HD2 0.07 0.07 -0.05 -0.04 6.97 7.02 2f08B1 HIS 30 HE1 0.02 -0.05 -0.12 -0.04 7.75 7.55 2f08B1 ARG 31 H 0.01 0.55 0.28 -0.55 8.46 8.75 2f08B1 ARG 31 HA -0.07 0.02 0.23 -0.75 4.34 3.77 2f08B1 ARG 31 HB2 -0.01 -0.07 0.05 -0.04 1.90 1.83 2f08B1 ARG 31 HB3 -0.04 -0.05 -0.01 -0.04 1.80 1.65 2f08B1 ARG 31 HG2 -0.07 -0.04 -0.09 -0.04 1.67 1.43 2f08B1 ARG 31 HG3 -0.03 0.08 -0.09 -0.04 1.67 1.59 2f08B1 ARG 31 HD2 -0.04 0.16 -0.08 -0.04 3.22 3.22 2f08B1 ARG 31 HD3 -0.04 0.14 -0.22 -0.04 3.22 3.06 2f08B1 GLY 32 H -0.08 0.57 0.03 -0.55 8.43 8.41 2f08B1 GLY 32 HA2 -0.05 -0.12 0.34 -0.51 4.01 3.67 2f08B1 GLY 32 HA3 -0.02 -0.01 0.40 -0.51 4.01 3.87 2f08B1 LYS 33 H 0.01 0.57 -0.44 -0.55 8.42 8.00 2f08B1 LYS 33 HA 0.01 0.14 0.98 -0.75 4.32 4.70 2f08B1 LYS 33 HB2 0.12 0.20 0.06 -0.04 1.87 2.21 2f08B1 LYS 33 HB3 0.09 -0.01 -0.02 -0.04 1.79 1.81 2f08B1 LYS 33 HG2 -0.01 -0.08 -0.04 -0.04 1.46 1.29 2f08B1 LYS 33 HG3 0.01 -0.05 -0.01 -0.04 1.46 1.37 2f08B1 LYS 33 HD2 0.01 -0.11 -0.57 -0.04 1.69 0.98 2f08B1 LYS 33 HD3 0.04 0.18 -0.19 -0.04 1.68 1.68 2f08B1 LYS 33 HE2 -0.02 -0.07 -0.06 -0.04 2.99 2.80 2f08B1 LYS 33 HE3 -0.01 -0.03 -0.06 -0.04 2.99 2.86 2f08B1 PRO 34 HA 0.06 0.05 0.42 -0.51 4.44 4.46 2f08B1 PRO 34 HB2 0.04 -0.02 -0.11 -0.04 2.28 2.15 2f08B1 PRO 34 HB3 0.02 0.00 -0.01 -0.04 2.02 1.99 2f08B1 PRO 34 HG2 0.04 0.02 0.12 -0.04 2.03 2.16 2f08B1 PRO 34 HG3 0.02 0.02 0.06 -0.04 2.03 2.08 2f08B1 PRO 34 HD2 0.03 0.10 0.23 -0.04 3.68 4.00 2f08B1 PRO 34 HD3 0.01 0.14 0.15 -0.04 3.65 3.91 2f08B1 PHE 35 H 0.24 0.68 0.28 -0.55 8.34 8.99 2f08B1 PHE 35 HA 0.10 0.17 0.84 -0.75 4.62 4.97 2f08B1 PHE 35 HB2 0.10 0.04 0.11 -0.04 3.15 3.36 2f08B1 PHE 35 HB3 0.31 -0.04 0.29 -0.04 3.06 3.59 2f08B1 PHE 35 HD2 0.24 -0.01 -0.04 -0.04 7.28 7.43 2f08B1 PHE 35 HE2 0.09 0.02 -0.20 -0.04 7.38 7.25 2f08B1 PHE 35 HZ 0.08 -0.02 -0.16 -0.04 7.32 7.18 2f08B1 THR 36 H -0.16 0.25 0.12 -0.55 8.28 7.95 2f08B1 THR 36 HA -0.02 0.26 1.14 -0.75 4.39 5.02 2f08B1 THR 36 HB -0.07 -0.05 0.15 -0.04 4.32 4.32 2f08B1 THR 36 HG23 -0.02 0.00 -0.22 -0.04 1.22 0.94 2f08B1 LEU 37 H -0.01 0.73 0.43 -0.55 8.37 8.98 2f08B1 LEU 37 HA -0.12 0.29 1.17 -0.75 4.35 4.94 2f08B1 LEU 37 HB2 -0.04 0.02 0.02 -0.04 1.64 1.60 2f08B1 LEU 37 HB3 -0.15 -0.02 -0.15 -0.04 1.64 1.29 2f08B1 LEU 37 HG 0.09 0.07 0.01 -0.04 1.64 1.77 2f08B1 LEU 37 HD13 -0.03 -0.03 -0.36 -0.04 0.93 0.47 2f08B1 LEU 37 HD23 0.06 -0.01 -0.15 -0.04 0.89 0.74 2f08B1 GLU 38 H -0.02 0.70 0.39 -0.55 8.60 9.12 2f08B1 GLU 38 HA 0.03 0.34 1.05 -0.75 4.29 4.95 2f08B1 GLU 38 HB2 0.01 0.00 -0.13 -0.04 2.09 1.94 2f08B1 GLU 38 HB3 0.01 -0.02 0.05 -0.04 1.99 1.99 2f08B1 GLU 38 HG2 0.04 -0.06 -0.35 -0.04 2.34 1.93 2f08B1 GLU 38 HG3 0.05 0.02 -0.27 -0.04 2.34 2.10 2f08B1 ALA 39 H 0.06 0.66 0.30 -0.55 8.40 8.89 2f08B1 ALA 39 HA 0.05 0.28 1.13 -0.75 4.34 5.04 2f08B1 ALA 39 HB3 0.02 -0.02 -0.06 -0.04 1.41 1.31 2f08B1 LEU 40 H 0.09 0.65 0.36 -0.55 8.37 8.91 2f08B1 LEU 40 HA 0.10 0.30 1.08 -0.75 4.35 5.08 2f08B1 LEU 40 HB2 0.04 -0.01 0.03 -0.04 1.64 1.65 2f08B1 LEU 40 HB3 0.04 -0.14 0.19 -0.04 1.64 1.70 2f08B1 LEU 40 HG -0.01 0.05 -0.06 -0.04 1.64 1.58 2f08B1 LEU 40 HD13 -0.00 0.02 -0.09 -0.04 0.93 0.81 2f08B1 LEU 40 HD23 -0.00 -0.01 -0.06 -0.04 0.89 0.77 2f08B1 PHE 41 H -0.08 0.86 0.43 -0.55 8.34 8.99 2f08B1 PHE 41 HA 0.02 0.16 0.87 -0.75 4.62 4.91 2f08B1 PHE 41 HB2 0.02 0.08 -0.16 -0.04 3.15 3.05 2f08B1 PHE 41 HB3 0.01 -0.07 -0.35 -0.04 3.06 2.61 2f08B1 PHE 41 HD2 0.04 0.11 -0.43 -0.04 7.28 6.95 2f08B1 PHE 41 HE2 0.00 -0.02 -0.26 -0.04 7.38 7.06 2f08B1 PHE 41 HZ -0.10 -0.01 -0.23 -0.04 7.32 6.94 2f08B1 ASP 42 H 0.18 0.51 0.24 -0.55 8.40 8.79 2f08B1 ASP 42 HA -0.07 0.22 0.91 -0.75 4.63 4.94 2f08B1 ASP 42 HB2 0.06 0.00 0.16 -0.04 2.71 2.88 2f08B1 ASP 42 HB3 0.03 0.08 -0.09 -0.04 2.70 2.68 2f08B1 ALA 43 H 0.11 0.76 0.17 -0.55 8.40 8.89 2f08B1 ALA 43 HA 0.25 -0.03 0.37 -0.75 4.34 4.18 2f08B1 ALA 43 HB3 0.17 0.06 -0.05 -0.04 1.41 1.54 2f08B1 ASN 44 H 0.11 0.15 0.18 -0.55 8.53 8.42 2f08B1 ASN 44 HA 0.05 0.17 0.81 -0.75 4.76 5.04 2f08B1 ASN 44 HB2 0.03 -0.01 0.21 -0.04 2.88 3.06 2f08B1 ASN 44 HB3 0.06 0.07 0.12 -0.04 2.79 3.00 2f08B1 ASN 44 HD21 0.00 0.54 0.15 -0.04 7.03 7.69 2f08B1 ASN 44 HD22 0.01 -0.11 0.04 -0.04 7.74 7.64 2f08B1 GLN 45 H 0.06 0.19 -0.30 -0.55 8.47 7.87 2f08B1 GLN 45 HA 0.02 0.10 0.43 -0.75 4.36 4.16 2f08B1 GLN 45 HB2 0.01 0.02 0.06 -0.04 2.15 2.19 2f08B1 GLN 45 HB3 0.02 0.25 -0.25 -0.04 2.02 2.00 2f08B1 GLN 45 HG2 0.03 -0.14 -0.28 -0.04 2.40 1.97 2f08B1 GLN 45 HG3 0.01 -0.02 -0.61 -0.04 2.39 1.74 2f08B1 GLN 45 HE21 -0.01 0.05 -0.60 -0.04 6.97 6.37 2f08B1 GLN 45 HE22 0.01 0.09 -0.36 -0.04 7.69 7.38 2f08B1 ASN 46 H 0.02 0.22 0.17 -0.55 8.53 8.39 2f08B1 ASN 46 HA 0.02 0.38 0.87 -0.75 4.76 5.28 2f08B1 ASN 46 HB2 0.01 -0.02 0.18 -0.04 2.88 3.01 2f08B1 ASN 46 HB3 0.01 0.07 0.08 -0.04 2.79 2.92 2f08B1 ASN 46 HD21 0.02 0.05 0.07 -0.04 7.03 7.13 2f08B1 ASN 46 HD22 0.03 0.16 0.12 -0.04 7.74 8.00 2f08B1 THR 47 H -0.00 0.58 0.25 -0.55 8.28 8.55 2f08B1 THR 47 HA -0.01 0.10 0.77 -0.75 4.39 4.50 2f08B1 THR 47 HB -0.01 0.05 -0.19 -0.04 4.32 4.13 2f08B1 THR 47 HG23 -0.02 0.02 -0.09 -0.04 1.22 1.08 2f08B1 LYS 48 H -0.01 0.13 0.22 -0.55 8.42 8.20 2f08B1 LYS 48 HA -0.01 0.14 0.73 -0.75 4.32 4.42 2f08B1 LYS 48 HB2 -0.01 -0.02 0.11 -0.04 1.87 1.91 2f08B1 LYS 48 HB3 -0.01 0.06 0.09 -0.04 1.79 1.89 2f08B1 LYS 48 HG2 -0.00 0.05 -0.00 -0.04 1.46 1.46 2f08B1 LYS 48 HG3 -0.00 -0.04 0.04 -0.04 1.46 1.42 2f08B1 LYS 48 HD2 -0.00 -0.00 0.02 -0.04 1.69 1.66 2f08B1 LYS 48 HD3 -0.00 0.03 0.02 -0.04 1.68 1.69 2f08B1 LYS 48 HE2 0.00 0.02 -0.00 -0.04 2.99 2.96 2f08B1 LYS 48 HE3 -0.00 -0.00 -0.00 -0.04 2.99 2.94 2f08B1 THR 49 H -0.02 -0.02 0.08 -0.55 8.28 7.76 2f08B1 THR 49 HA -0.04 0.27 0.97 -0.75 4.39 4.84 2f08B1 THR 49 HB -0.04 0.02 0.03 -0.04 4.32 4.30 2f08B1 THR 49 HG23 -0.02 0.02 -0.13 -0.04 1.22 1.04 2f08B1 ALA 50 H -0.05 0.24 0.15 -0.55 8.40 8.19 2f08B1 ALA 50 HA -0.05 0.34 0.75 -0.75 4.34 4.63 2f08B1 ALA 50 HB3 -0.04 0.00 -0.17 -0.04 1.41 1.16 2f08B1 LYS 51 H -0.07 0.72 0.38 -0.55 8.42 8.89 2f08B1 LYS 51 HA -0.05 0.21 1.22 -0.75 4.32 4.95 2f08B1 LYS 51 HB2 -0.04 -0.04 -0.03 -0.04 1.87 1.72 2f08B1 LYS 51 HB3 -0.06 -0.04 0.13 -0.04 1.79 1.78 2f08B1 LYS 51 HG2 -0.07 -0.00 -0.29 -0.04 1.46 1.06 2f08B1 LYS 51 HG3 -0.03 0.13 0.06 -0.04 1.46 1.57 2f08B1 LYS 51 HD2 -0.02 -0.02 -0.06 -0.04 1.69 1.54 2f08B1 LYS 51 HD3 -0.04 -0.03 -0.09 -0.04 1.68 1.48 2f08B1 LYS 51 HE2 -0.03 0.01 -0.11 -0.04 2.99 2.82 2f08B1 LYS 51 HE3 -0.01 -0.00 -0.05 -0.04 2.99 2.90 2f08B1 ILE 52 H -0.10 0.58 0.30 -0.55 8.25 8.48 2f08B1 ILE 52 HA -0.21 0.28 1.20 -0.75 4.18 4.70 2f08B1 ILE 52 HB -0.26 -0.08 -0.08 -0.04 1.89 1.43 2f08B1 ILE 52 HG12 -0.55 -0.01 -0.34 -0.04 1.49 0.55 2f08B1 ILE 52 HG13 -0.34 0.08 -0.07 -0.04 1.21 0.84 2f08B1 ILE 52 HG23 -0.51 0.00 -0.03 -0.04 0.93 0.35 2f08B1 ILE 52 HD13 -0.58 -0.01 -0.18 -0.04 0.88 0.07 2f08B1 GLU 53 H -0.21 0.75 0.33 -0.55 8.60 8.92 2f08B1 GLU 53 HA -0.16 0.19 1.05 -0.75 4.29 4.62 2f08B1 GLU 53 HB2 -0.13 -0.05 0.08 -0.04 2.09 1.94 2f08B1 GLU 53 HB3 -0.10 0.05 -0.07 -0.04 1.99 1.82 2f08B1 GLU 53 HG2 -0.07 0.05 -0.23 -0.04 2.34 2.06 2f08B1 GLU 53 HG3 -0.10 -0.03 -0.22 -0.04 2.34 1.95 2f08B1 ILE 54 H -0.26 0.23 0.18 -0.55 8.25 7.84 2f08B1 ILE 54 HA -0.42 0.32 1.12 -0.75 4.18 4.44 2f08B1 ILE 54 HB -1.22 -0.03 0.08 -0.04 1.89 0.68 2f08B1 ILE 54 HG12 -0.46 0.02 -0.13 -0.04 1.49 0.88 2f08B1 ILE 54 HG13 -0.53 -0.07 -0.31 -0.04 1.21 0.27 2f08B1 ILE 54 HG23 -1.60 0.01 -0.15 -0.04 0.93 -0.85 2f08B1 ILE 54 HD13 -0.32 0.00 -0.14 -0.04 0.88 0.38 2f08B1 LYS 55 H -0.31 0.60 0.37 -0.55 8.42 8.53 2f08B1 LYS 55 HA 0.02 0.26 0.96 -0.75 4.32 4.81 2f08B1 LYS 55 HB2 -0.08 -0.05 -0.00 -0.04 1.87 1.70 2f08B1 LYS 55 HB3 -0.01 0.04 0.02 -0.04 1.79 1.79 2f08B1 LYS 55 HG2 0.01 0.08 -0.05 -0.04 1.46 1.46 2f08B1 LYS 55 HG3 -0.07 -0.09 -0.46 -0.04 1.46 0.80 2f08B1 LYS 55 HD2 -0.04 -0.03 -0.14 -0.04 1.69 1.44 2f08B1 LYS 55 HD3 -0.01 0.01 -0.12 -0.04 1.68 1.52 2f08B1 LYS 55 HE2 -0.01 -0.01 -0.11 -0.04 2.99 2.82 2f08B1 LYS 55 HE3 0.01 0.01 -0.13 -0.04 2.99 2.84 2f08B1 ALA 56 H 0.14 0.60 0.39 -0.55 8.40 8.99 2f08B1 ALA 56 HA 0.03 0.27 1.08 -0.75 4.34 4.97 2f08B1 ALA 56 HB3 0.22 -0.01 -0.06 -0.04 1.41 1.53 2f08B1 SER 57 H 0.01 0.80 0.39 -0.55 8.46 9.11 2f08B1 SER 57 HA 0.01 0.29 1.13 -0.75 4.49 5.17 2f08B1 SER 57 HB2 -0.01 -0.02 -0.07 -0.04 3.95 3.82 2f08B1 SER 57 HB3 -0.01 -0.03 0.15 -0.04 3.93 4.00 2f08B1 LEU 58 H 0.00 0.74 0.28 -0.55 8.37 8.84 2f08B1 LEU 58 HA -0.00 0.17 0.90 -0.75 4.35 4.66 2f08B1 LEU 58 HB2 -0.00 0.01 -0.04 -0.04 1.64 1.57 2f08B1 LEU 58 HB3 -0.00 -0.01 -0.19 -0.04 1.64 1.39 2f08B1 LEU 58 HG -0.00 -0.01 0.02 -0.04 1.64 1.61 2f08B1 LEU 58 HD13 -0.01 0.01 -0.23 -0.04 0.93 0.66 2f08B1 LEU 58 HD23 0.01 -0.01 -0.22 -0.04 0.89 0.63 2f08B1 ASP 59 H -0.00 0.23 0.17 -0.55 8.40 8.25 2f08B1 ASP 59 HA -0.00 0.02 0.38 -0.75 4.63 4.27 2f08B1 ASP 59 HB2 -0.00 0.12 -0.05 -0.04 2.71 2.73 2f08B1 ASP 59 HB3 -0.00 0.02 0.18 -0.04 2.70 2.85 2f08B1 GLY 60 H -0.00 0.04 -0.16 -0.55 8.43 7.76 2f08B1 GLY 60 HA2 -0.00 -0.03 0.26 -0.51 4.01 3.73 2f08B1 GLY 60 HA3 -0.00 0.10 0.46 -0.51 4.01 4.06 2f08B1 LEU 61 H 0.00 0.35 -0.24 -0.55 8.37 7.93 2f08B1 LEU 61 HA 0.00 0.13 0.89 -0.75 4.35 4.62 2f08B1 LEU 61 HB2 0.00 0.04 -0.11 -0.04 1.64 1.53 2f08B1 LEU 61 HB3 0.00 0.09 0.03 -0.04 1.64 1.72 2f08B1 LEU 61 HG 0.01 0.06 -0.17 -0.04 1.64 1.50 2f08B1 LEU 61 HD13 0.00 -0.01 0.07 -0.04 0.93 0.95 2f08B1 LEU 61 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.78 2f08B1 GLU 62 H 0.01 0.22 0.19 -0.55 8.60 8.48 2f08B1 GLU 62 HA 0.02 0.25 1.10 -0.75 4.29 4.90 2f08B1 GLU 62 HB2 0.00 -0.04 -0.05 -0.04 2.09 1.96 2f08B1 GLU 62 HB3 0.01 -0.02 0.10 -0.04 1.99 2.04 2f08B1 GLU 62 HG2 0.02 0.00 -0.22 -0.04 2.34 2.10 2f08B1 GLU 62 HG3 0.01 0.05 -0.02 -0.04 2.34 2.35 2f08B1 ILE 63 H 0.06 0.72 0.41 -0.55 8.25 8.88 2f08B1 ILE 63 HA 0.05 0.20 1.04 -0.75 4.18 4.72 2f08B1 ILE 63 HB 0.04 0.03 0.08 -0.04 1.89 2.00 2f08B1 ILE 63 HG12 0.10 0.03 0.04 -0.04 1.49 1.62 2f08B1 ILE 63 HG13 0.17 -0.04 -0.32 -0.04 1.21 0.97 2f08B1 ILE 63 HG23 0.02 0.02 -0.26 -0.04 0.93 0.67 2f08B1 ILE 63 HD13 -0.02 0.01 -0.11 -0.04 0.88 0.72 2f08B1 ASP 64 H 0.09 0.34 0.27 -0.55 8.40 8.55 2f08B1 ASP 64 HA 0.39 0.16 0.69 -0.75 4.63 5.11 2f08B1 ASP 64 HB2 0.16 0.02 0.13 -0.04 2.71 2.97 2f08B1 ASP 64 HB3 0.10 0.05 -0.04 -0.04 2.70 2.77 2f08B1 VAL 65 H 0.40 0.22 0.13 -0.55 8.24 8.43 2f08B1 VAL 65 HA 0.06 0.23 0.99 -0.75 4.13 4.66 2f08B1 VAL 65 HB 0.30 -0.08 0.17 -0.04 2.12 2.46 2f08B1 VAL 65 HG13 -0.01 0.06 -0.02 -0.04 0.97 0.96 2f08B1 VAL 65 HG23 -0.23 0.01 -0.14 -0.04 0.95 0.55 2f08B1 PRO 66 HA 0.08 0.04 0.55 -0.51 4.44 4.60 2f08B1 PRO 66 HB2 0.04 0.02 0.05 -0.04 2.28 2.35 2f08B1 PRO 66 HB3 0.05 0.02 0.08 -0.04 2.02 2.12 2f08B1 PRO 66 HG2 0.03 0.04 0.04 -0.04 2.03 2.10 2f08B1 PRO 66 HG3 0.03 0.04 0.08 -0.04 2.03 2.14 2f08B1 PRO 66 HD2 0.03 0.10 0.30 -0.04 3.68 4.07 2f08B1 PRO 66 HD3 0.05 0.24 0.15 -0.04 3.65 4.05 2f08B1 GLY 67 H 0.07 0.13 0.18 -0.55 8.43 8.25 2f08B1 GLY 67 HA2 0.05 -0.02 0.36 -0.51 4.01 3.90 2f08B1 GLY 67 HA3 0.05 0.17 0.60 -0.51 4.01 4.31 2f08B1 ILE 68 H 0.12 0.16 -0.25 -0.55 8.25 7.73 2f08B1 ILE 68 HA 0.11 0.17 0.82 -0.75 4.18 4.53 2f08B1 ILE 68 HB 0.21 0.00 0.10 -0.04 1.89 2.16 2f08B1 ILE 68 HG12 0.20 0.19 0.08 -0.04 1.49 1.92 2f08B1 ILE 68 HG13 0.24 -0.05 -0.32 -0.04 1.21 1.05 2f08B1 ILE 68 HG23 0.13 0.01 -0.08 -0.04 0.93 0.95 2f08B1 ILE 68 HD13 0.46 -0.02 0.03 -0.04 0.88 1.30 2f08B1 ASP 69 H 0.19 0.16 0.16 -0.55 8.40 8.36 2f08B1 ASP 69 HA 0.20 0.02 0.57 -0.75 4.63 4.66 2f08B1 ASP 69 HB2 0.20 0.05 0.16 -0.04 2.71 3.09 2f08B1 ASP 69 HB3 0.41 0.04 0.20 -0.04 2.70 3.31 2f08B1 THR 70 H 0.15 0.15 0.23 -0.55 8.28 8.27 2f08B1 THR 70 HA 0.10 0.31 0.96 -0.75 4.39 5.01 2f08B1 THR 70 HB -0.01 0.01 0.22 -0.04 4.32 4.50 2f08B1 THR 70 HG23 0.07 0.06 -0.02 -0.04 1.22 1.29 2f08B1 ASN 71 H 0.19 0.10 -0.08 -0.55 8.53 8.20 2f08B1 ASN 71 HA -0.03 0.17 0.83 -0.75 4.76 4.98 2f08B1 ASN 71 HB2 -0.06 0.03 0.13 -0.04 2.88 2.93 2f08B1 ASN 71 HB3 -0.19 0.03 0.21 -0.04 2.79 2.80 2f08B1 ASN 71 HD21 -0.35 0.05 -0.01 -0.04 7.03 6.68 2f08B1 ASN 71 HD22 -0.36 0.04 0.03 -0.04 7.74 7.40 2f08B1 ALA 72 H 0.01 0.41 0.28 -0.55 8.40 8.56 2f08B1 ALA 72 HA 0.37 0.10 0.27 -0.75 4.34 4.33 2f08B1 ALA 72 HB3 0.01 -0.00 -0.20 -0.04 1.41 1.18 2f08B1 CYS 73 H -0.07 0.15 -0.25 -0.55 8.50 7.79 2f08B1 CYS 73 HA -0.00 0.16 0.40 -0.75 4.58 4.38 2f08B1 CYS 73 HB2 -0.17 -0.03 0.05 -0.04 2.97 2.78 2f08B1 CYS 73 HB3 -0.06 0.08 0.15 -0.04 2.97 3.10 2f08B1 HIS 74 H -0.04 0.38 -0.59 -0.55 8.41 7.61 2f08B1 HIS 74 HA -0.17 0.12 0.65 -0.75 4.63 4.48 2f08B1 HIS 74 HB2 -0.53 0.12 0.06 -0.04 3.26 2.87 2f08B1 HIS 74 HB3 -0.54 -0.02 0.12 -0.04 3.20 2.72 2f08B1 HIS 74 HD2 -0.08 0.09 -0.06 -0.04 6.97 6.88 2f08B1 HIS 74 HE1 0.00 -0.03 0.03 -0.04 7.75 7.71 2f08B1 PHE 75 H 0.15 0.51 -0.11 -0.55 8.34 8.33 2f08B1 PHE 75 HA 0.11 0.18 0.92 -0.75 4.62 5.08 2f08B1 PHE 75 HB2 0.11 0.03 0.07 -0.04 3.15 3.32 2f08B1 PHE 75 HB3 0.13 -0.04 0.11 -0.04 3.06 3.23 2f08B1 PHE 75 HD2 0.14 -0.01 0.01 -0.04 7.28 7.38 2f08B1 PHE 75 HE2 0.18 -0.03 -0.08 -0.04 7.38 7.41 2f08B1 PHE 75 HZ 0.12 -0.04 0.01 -0.04 7.32 7.37 2f08B1 VAL 76 H 0.13 0.24 0.10 -0.55 8.24 8.16 2f08B1 VAL 76 HA 0.14 0.20 0.75 -0.75 4.13 4.46 2f08B1 VAL 76 HB 0.13 -0.03 -0.01 -0.04 2.12 2.18 2f08B1 VAL 76 HG13 0.21 0.03 -0.32 -0.04 0.97 0.84 2f08B1 VAL 76 HG23 -0.01 0.01 -0.41 -0.04 0.95 0.49 2f08B1 LYS 77 H 0.14 0.12 0.07 -0.55 8.42 8.19 2f08B1 LYS 77 HA 0.05 0.11 0.52 -0.75 4.32 4.24 2f08B1 LYS 77 HB2 0.15 -0.05 0.18 -0.04 1.87 2.11 2f08B1 LYS 77 HB3 0.09 0.07 -0.01 -0.04 1.79 1.90 2f08B1 LYS 77 HG2 0.06 -0.01 -0.01 -0.04 1.46 1.45 2f08B1 LYS 77 HG3 0.06 -0.02 0.03 -0.04 1.46 1.49 2f08B1 LYS 77 HD2 0.04 0.07 0.03 -0.04 1.69 1.78 2f08B1 LYS 77 HD3 0.03 -0.03 -0.00 -0.04 1.68 1.64 2f08B1 LYS 77 HE2 0.04 -0.04 -0.01 -0.04 2.99 2.94 2f08B1 LYS 77 HE3 0.05 0.05 -0.07 -0.04 2.99 2.98 2f08B1 CYS 78 H 0.01 0.23 0.27 -0.55 8.50 8.46 2f08B1 CYS 78 HA -0.05 0.08 0.51 -0.75 4.58 4.37 2f08B1 CYS 78 HB2 -0.02 0.03 0.12 -0.04 2.97 3.06 2f08B1 CYS 78 HB3 -0.03 0.08 0.07 -0.04 2.97 3.05 2f08B1 PRO 79 HA -0.03 0.04 0.46 -0.51 4.44 4.40 2f08B1 PRO 79 HB2 -0.00 0.05 -0.09 -0.04 2.28 2.20 2f08B1 PRO 79 HB3 -0.01 -0.11 0.15 -0.04 2.02 2.01 2f08B1 PRO 79 HG2 0.02 0.02 0.00 -0.04 2.03 2.03 2f08B1 PRO 79 HG3 0.01 -0.02 0.05 -0.04 2.03 2.03 2f08B1 PRO 79 HD2 0.01 0.13 0.44 -0.04 3.68 4.22 2f08B1 PRO 79 HD3 0.00 0.05 0.15 -0.04 3.65 3.81 2f08B1 LEU 80 H -0.06 0.39 0.26 -0.55 8.37 8.41 2f08B1 LEU 80 HA -0.10 0.22 0.68 -0.75 4.35 4.39 2f08B1 LEU 80 HB2 -0.07 -0.10 0.07 -0.04 1.64 1.49 2f08B1 LEU 80 HB3 -0.24 0.04 -0.02 -0.04 1.64 1.38 2f08B1 LEU 80 HG -0.16 -0.04 -0.12 -0.04 1.64 1.29 2f08B1 LEU 80 HD13 -0.09 -0.02 -0.16 -0.04 0.93 0.62 2f08B1 LEU 80 HD23 -0.82 0.06 -0.25 -0.04 0.89 -0.16 2f08B1 VAL 81 H 0.30 0.21 0.17 -0.55 8.24 8.37 2f08B1 VAL 81 HA 0.06 0.06 0.86 -0.75 4.13 4.36 2f08B1 VAL 81 HB 0.10 -0.03 0.16 -0.04 2.12 2.31 2f08B1 VAL 81 HG13 0.03 0.05 -0.06 -0.04 0.97 0.95 2f08B1 VAL 81 HG23 0.07 0.03 -0.04 -0.04 0.95 0.97 2f08B1 LYS 82 H 0.05 0.05 -0.05 -0.55 8.42 7.91 2f08B1 LYS 82 HA 0.07 0.02 0.12 -0.75 4.32 3.78 2f08B1 LYS 82 HB2 0.03 -0.14 -0.23 -0.04 1.87 1.49 2f08B1 LYS 82 HB3 0.03 -0.00 -0.04 -0.04 1.79 1.73 2f08B1 LYS 82 HG2 0.02 0.06 -0.24 -0.04 1.46 1.27 2f08B1 LYS 82 HG3 0.03 -0.00 -0.27 -0.04 1.46 1.18 2f08B1 LYS 82 HD2 0.02 -0.08 -0.10 -0.04 1.69 1.49 2f08B1 LYS 82 HD3 0.02 -0.01 -0.09 -0.04 1.68 1.55 2f08B1 LYS 82 HE2 0.02 -0.00 -0.06 -0.04 2.99 2.90 2f08B1 LYS 82 HE3 0.02 0.12 -0.13 -0.04 2.99 2.96 2f08B1 GLY 83 H 0.05 0.67 0.19 -0.55 8.43 8.79 2f08B1 GLY 83 HA2 0.01 0.02 0.39 -0.51 4.01 3.92 2f08B1 GLY 83 HA3 0.01 0.04 0.46 -0.51 4.01 4.01 2f08B1 GLN 84 H 0.03 0.49 -0.71 -0.55 8.47 7.72 2f08B1 GLN 84 HA -0.13 0.00 0.50 -0.75 4.36 3.98 2f08B1 GLN 84 HB2 -0.03 0.04 0.10 -0.04 2.15 2.23 2f08B1 GLN 84 HB3 -0.05 -0.04 0.11 -0.04 2.02 2.00 2f08B1 GLN 84 HG2 -0.61 0.09 0.02 -0.04 2.40 1.86 2f08B1 GLN 84 HG3 -0.21 -0.05 0.13 -0.04 2.39 2.22 2f08B1 GLN 84 HE21 -0.02 -0.00 0.03 -0.04 6.97 6.94 2f08B1 GLN 84 HE22 -0.28 0.04 0.04 -0.04 7.69 7.45 2f08B1 GLN 85 H -0.28 0.10 0.24 -0.55 8.47 7.98 2f08B1 GLN 85 HA -0.24 0.22 1.02 -0.75 4.36 4.61 2f08B1 GLN 85 HB2 -0.13 0.03 0.06 -0.04 2.15 2.07 2f08B1 GLN 85 HB3 -0.19 -0.05 0.16 -0.04 2.02 1.90 2f08B1 GLN 85 HG2 -0.16 -0.04 -0.29 -0.04 2.40 1.87 2f08B1 GLN 85 HG3 -0.13 0.06 -0.06 -0.04 2.39 2.23 2f08B1 GLN 85 HE21 -0.05 -0.01 -0.05 -0.04 6.97 6.82 2f08B1 GLN 85 HE22 -0.08 -0.01 -0.09 -0.04 7.69 7.46 2f08B1 TYR 86 H -0.43 1.08 0.51 -0.55 8.29 8.89 2f08B1 TYR 86 HA -0.19 0.20 1.03 -0.75 4.56 4.85 2f08B1 TYR 86 HB2 -1.22 -0.04 -0.04 -0.04 3.06 1.71 2f08B1 TYR 86 HB3 -0.23 -0.02 -0.03 -0.04 2.98 2.66 2f08B1 TYR 86 HD2 -0.26 -0.02 -0.08 -0.04 7.15 6.75 2f08B1 TYR 86 HE2 -0.06 0.10 -0.01 -0.04 6.85 6.84 2f08B1 ASP 87 H 0.08 0.23 0.15 -0.55 8.40 8.31 2f08B1 ASP 87 HA 0.09 0.27 1.07 -0.75 4.63 5.31 2f08B1 ASP 87 HB2 0.01 -0.01 -0.08 -0.04 2.71 2.59 2f08B1 ASP 87 HB3 0.04 0.00 0.14 -0.04 2.70 2.84 2f08B1 ILE 88 H 0.19 0.73 0.27 -0.55 8.25 8.90 2f08B1 ILE 88 HA 0.16 0.29 1.07 -0.75 4.18 4.95 2f08B1 ILE 88 HB 0.24 -0.03 -0.16 -0.04 1.89 1.90 2f08B1 ILE 88 HG12 -0.01 -0.02 -0.45 -0.04 1.49 0.97 2f08B1 ILE 88 HG13 0.14 0.11 -0.11 -0.04 1.21 1.31 2f08B1 ILE 88 HG23 0.11 0.01 0.01 -0.04 0.93 1.02 2f08B1 ILE 88 HD13 -0.05 -0.02 -0.16 -0.04 0.88 0.62 2f08B1 LYS 89 H 0.13 0.29 0.18 -0.55 8.42 8.46 2f08B1 LYS 89 HA 0.05 0.22 1.03 -0.75 4.32 4.87 2f08B1 LYS 89 HB2 0.10 0.01 0.16 -0.04 1.87 2.10 2f08B1 LYS 89 HB3 0.05 0.02 -0.03 -0.04 1.79 1.79 2f08B1 LYS 89 HG2 0.04 0.02 -0.08 -0.04 1.46 1.40 2f08B1 LYS 89 HG3 0.07 -0.08 -0.22 -0.04 1.46 1.19 2f08B1 LYS 89 HD2 0.05 0.00 -0.05 -0.04 1.69 1.65 2f08B1 LYS 89 HD3 0.04 -0.01 -0.07 -0.04 1.68 1.59 2f08B1 LYS 89 HE2 0.09 0.02 0.04 -0.04 2.99 3.10 2f08B1 LYS 89 HE3 0.06 -0.01 -0.01 -0.04 2.99 2.99 2f08B1 TYR 90 H 0.06 0.90 0.37 -0.55 8.29 9.07 2f08B1 TYR 90 HA -0.24 0.14 0.93 -0.75 4.56 4.63 2f08B1 TYR 90 HB2 -0.30 -0.03 -0.32 -0.04 3.06 2.36 2f08B1 TYR 90 HB3 -0.15 -0.03 -0.05 -0.04 2.98 2.71 2f08B1 TYR 90 HD2 -0.70 -0.02 -0.21 -0.04 7.15 6.18 2f08B1 TYR 90 HE2 -0.08 -0.00 -0.07 -0.04 6.85 6.65 2f08B1 THR 91 H -0.51 0.20 0.14 -0.55 8.28 7.56 2f08B1 THR 91 HA 0.02 0.23 0.99 -0.75 4.39 4.87 2f08B1 THR 91 HB -0.11 -0.02 0.12 -0.04 4.32 4.27 2f08B1 THR 91 HG23 0.02 -0.00 -0.28 -0.04 1.22 0.92 2f08B1 TRP 92 H 0.35 1.04 0.34 -0.55 7.97 9.15 2f08B1 TRP 92 HA 0.04 0.09 0.80 -0.75 4.62 4.80 2f08B1 TRP 92 HB2 0.29 -0.02 -0.02 -0.04 3.23 3.44 2f08B1 TRP 92 HB3 0.30 0.03 0.17 -0.04 3.23 3.69 2f08B1 TRP 92 HD1 0.17 0.02 0.03 -0.04 7.22 7.40 2f08B1 TRP 92 HE1 0.06 -0.07 0.01 -0.04 10.20 10.17 2f08B1 TRP 92 HE3 -0.05 0.02 -0.10 -0.04 7.59 7.42 2f08B1 TRP 92 HZ2 -0.01 -0.02 -0.14 -0.04 7.44 7.24 2f08B1 TRP 92 HZ3 -0.25 0.01 -0.17 -0.04 7.13 6.68 2f08B1 TRP 92 HH2 -0.07 -0.02 -0.24 -0.04 7.19 6.82 2f08B1 ASN 93 H 0.00 0.19 0.07 -0.55 8.53 8.25 2f08B1 ASN 93 HA -0.09 0.18 0.73 -0.75 4.76 4.82 2f08B1 ASN 93 HB2 -0.05 -0.02 0.11 -0.04 2.88 2.88 2f08B1 ASN 93 HB3 -0.08 0.04 -0.14 -0.04 2.79 2.57 2f08B1 ASN 93 HD21 -0.01 0.00 -0.10 -0.04 7.03 6.89 2f08B1 ASN 93 HD22 -0.00 0.00 -0.02 -0.04 7.74 7.68 2f08B1 VAL 94 H -0.31 0.35 0.04 -0.55 8.24 7.78 2f08B1 VAL 94 HA -0.58 0.10 0.52 -0.75 4.13 3.42 2f08B1 VAL 94 HB -0.30 0.04 0.02 -0.04 2.12 1.83 2f08B1 VAL 94 HG13 -0.32 0.04 -0.14 -0.04 0.97 0.51 2f08B1 VAL 94 HG23 -1.06 0.01 -0.13 -0.04 0.95 -0.28 2f08B1 PRO 95 HA -0.09 0.10 0.47 -0.51 4.44 4.41 2f08B1 PRO 95 HB2 -0.06 -0.11 0.07 -0.04 2.28 2.13 2f08B1 PRO 95 HB3 -0.07 0.11 0.12 -0.04 2.02 2.14 2f08B1 PRO 95 HG2 -0.10 -0.05 0.04 -0.04 2.03 1.87 2f08B1 PRO 95 HG3 -0.08 0.10 0.08 -0.04 2.03 2.09 2f08B1 PRO 95 HD2 -0.27 0.06 0.21 -0.04 3.68 3.63 2f08B1 PRO 95 HD3 -0.19 0.30 0.24 -0.04 3.65 3.96 2f08B1 LYS 96 H -0.05 0.17 0.16 -0.55 8.42 8.16 2f08B1 LYS 96 HA -0.04 0.09 0.31 -0.75 4.32 3.93 2f08B1 LYS 96 HB2 -0.03 -0.04 0.03 -0.04 1.87 1.80 2f08B1 LYS 96 HB3 -0.02 0.05 0.01 -0.04 1.79 1.78 2f08B1 LYS 96 HG2 -0.02 0.02 -0.01 -0.04 1.46 1.42 2f08B1 LYS 96 HG3 -0.02 0.11 -0.13 -0.04 1.46 1.38 2f08B1 LYS 96 HD2 -0.04 -0.16 0.17 -0.04 1.69 1.63 2f08B1 LYS 96 HD3 -0.03 -0.02 0.08 -0.04 1.68 1.68 2f08B1 LYS 96 HE2 -0.02 -0.01 0.03 -0.04 2.99 2.96 2f08B1 LYS 96 HE3 -0.02 0.11 0.09 -0.04 2.99 3.13 2f08B1 ILE 97 H -0.04 -0.03 -0.36 -0.55 8.25 7.27 2f08B1 ILE 97 HA -0.03 0.11 0.36 -0.75 4.18 3.87 2f08B1 ILE 97 HB -0.02 -0.05 0.03 -0.04 1.89 1.80 2f08B1 ILE 97 HG12 -0.02 -0.02 -0.02 -0.04 1.49 1.39 2f08B1 ILE 97 HG13 -0.02 0.04 0.03 -0.04 1.21 1.22 2f08B1 ILE 97 HG23 -0.04 -0.01 -0.15 -0.04 0.93 0.69 2f08B1 ILE 97 HD13 -0.01 0.00 0.01 -0.04 0.88 0.83 2f08B1 ALA 98 H -0.07 0.29 -0.49 -0.55 8.40 7.58 2f08B1 ALA 98 HA -0.05 -0.00 0.30 -0.75 4.34 3.83 2f08B1 ALA 98 HB3 -0.10 -0.01 -0.04 -0.04 1.41 1.22 2f08B1 PRO 99 HA -0.02 0.06 0.46 -0.51 4.44 4.43 2f08B1 PRO 99 HB2 -0.01 0.09 -0.03 -0.04 2.28 2.29 2f08B1 PRO 99 HB3 -0.01 0.00 0.10 -0.04 2.02 2.07 2f08B1 PRO 99 HG2 -0.02 -0.02 -0.05 -0.04 2.03 1.91 2f08B1 PRO 99 HG3 -0.01 0.02 0.01 -0.04 2.03 2.00 2f08B1 PRO 99 HD2 -0.03 -0.01 0.14 -0.04 3.68 3.75 2f08B1 PRO 99 HD3 -0.02 0.15 0.16 -0.04 3.65 3.90 2f08B1 LYS 100 H -0.02 0.06 0.15 -0.55 8.42 8.06 2f08B1 LYS 100 HA -0.03 0.18 0.63 -0.75 4.32 4.34 2f08B1 LYS 100 HB2 -0.01 -0.08 0.10 -0.04 1.87 1.84 2f08B1 LYS 100 HB3 -0.01 0.06 0.10 -0.04 1.79 1.90 2f08B1 LYS 100 HG2 -0.02 0.04 -0.22 -0.04 1.46 1.22 2f08B1 LYS 100 HG3 -0.01 0.05 -0.06 -0.04 1.46 1.40 2f08B1 LYS 100 HD2 0.00 -0.07 0.03 -0.04 1.69 1.61 2f08B1 LYS 100 HD3 0.00 -0.01 -0.07 -0.04 1.68 1.55 2f08B1 LYS 100 HE2 -0.00 0.03 -0.00 -0.04 2.99 2.98 2f08B1 LYS 100 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.95 2f08B1 SER 101 H -0.02 0.54 0.35 -0.55 8.46 8.78 2f08B1 SER 101 HA -0.01 0.08 0.53 -0.75 4.49 4.34 2f08B1 SER 101 HB2 -0.01 0.17 -0.16 -0.04 3.95 3.91 2f08B1 SER 101 HB3 -0.01 0.01 -0.17 -0.04 3.93 3.71 2f08B1 GLU 102 H -0.00 0.17 0.14 -0.55 8.60 8.37 2f08B1 GLU 102 HA -0.00 0.16 0.78 -0.75 4.29 4.48 2f08B1 GLU 102 HB2 0.00 -0.02 0.10 -0.04 2.09 2.13 2f08B1 GLU 102 HB3 0.01 0.05 0.16 -0.04 1.99 2.16 2f08B1 GLU 102 HG2 0.00 -0.04 -0.07 -0.04 2.34 2.18 2f08B1 GLU 102 HG3 0.00 0.01 0.01 -0.04 2.34 2.32 2f08B1 ASN 103 H -0.00 -0.01 -0.25 -0.55 8.53 7.72 2f08B1 ASN 103 HA 0.01 0.32 0.84 -0.75 4.76 5.18 2f08B1 ASN 103 HB2 0.00 -0.11 0.18 -0.04 2.88 2.91 2f08B1 ASN 103 HB3 0.00 0.03 0.09 -0.04 2.79 2.87 2f08B1 ASN 103 HD21 0.01 0.04 -0.08 -0.04 7.03 6.96 2f08B1 ASN 103 HD22 0.00 -0.07 -0.04 -0.04 7.74 7.59 2f08B1 VAL 104 H 0.00 0.64 -0.04 -0.55 8.24 8.29 2f08B1 VAL 104 HA -0.01 0.28 1.09 -0.75 4.13 4.74 2f08B1 VAL 104 HB -0.01 0.01 -0.18 -0.04 2.12 1.91 2f08B1 VAL 104 HG13 -0.02 -0.04 -0.54 -0.04 0.97 0.33 2f08B1 VAL 104 HG23 -0.00 -0.02 -0.37 -0.04 0.95 0.52 2f08B1 VAL 105 H -0.01 0.73 0.36 -0.55 8.24 8.77 2f08B1 VAL 105 HA -0.04 0.25 0.94 -0.75 4.13 4.53 2f08B1 VAL 105 HB -0.02 -0.06 0.18 -0.04 2.12 2.18 2f08B1 VAL 105 HG13 -0.04 -0.01 -0.20 -0.04 0.97 0.68 2f08B1 VAL 105 HG23 -0.03 0.01 -0.06 -0.04 0.95 0.83 2f08B1 VAL 106 H -0.03 0.63 0.34 -0.55 8.24 8.63 2f08B1 VAL 106 HA -0.05 0.26 1.19 -0.75 4.13 4.78 2f08B1 VAL 106 HB -0.00 -0.07 0.17 -0.04 2.12 2.18 2f08B1 VAL 106 HG13 -0.13 0.01 -0.18 -0.04 0.97 0.63 2f08B1 VAL 106 HG23 -0.02 0.01 -0.14 -0.04 0.95 0.76 2f08B1 THR 107 H -0.11 0.64 0.33 -0.55 8.28 8.59 2f08B1 THR 107 HA -0.09 0.29 1.25 -0.75 4.39 5.08 2f08B1 THR 107 HB -0.09 0.01 -0.04 -0.04 4.32 4.16 2f08B1 THR 107 HG23 -0.06 -0.00 -0.20 -0.04 1.22 0.92 2f08B1 VAL 108 H -0.11 0.74 0.38 -0.55 8.24 8.69 2f08B1 VAL 108 HA -0.24 0.25 1.03 -0.75 4.13 4.41 2f08B1 VAL 108 HB -0.13 -0.10 0.07 -0.04 2.12 1.92 2f08B1 VAL 108 HG13 -0.22 -0.00 -0.18 -0.04 0.97 0.53 2f08B1 VAL 108 HG23 -0.13 0.02 -0.18 -0.04 0.95 0.62 2f08B1 LYS 109 H -0.21 0.69 0.33 -0.55 8.42 8.68 2f08B1 LYS 109 HA -0.16 0.25 1.09 -0.75 4.32 4.74 2f08B1 LYS 109 HB2 -0.12 -0.01 -0.16 -0.04 1.87 1.54 2f08B1 LYS 109 HB3 -0.13 -0.03 0.05 -0.04 1.79 1.64 2f08B1 LYS 109 HG2 -0.11 -0.01 -0.06 -0.04 1.46 1.23 2f08B1 LYS 109 HG3 -0.10 0.00 0.06 -0.04 1.46 1.39 2f08B1 LYS 109 HD2 -0.08 -0.03 -0.12 -0.04 1.69 1.42 2f08B1 LYS 109 HD3 -0.07 -0.02 -0.08 -0.04 1.68 1.47 2f08B1 LYS 109 HE2 -0.08 0.01 -0.12 -0.04 2.99 2.76 2f08B1 LYS 109 HE3 -0.06 0.00 -0.09 -0.04 2.99 2.80 2f08B1 LEU 110 H -0.19 0.61 0.38 -0.55 8.37 8.63 2f08B1 LEU 110 HA -0.20 0.38 1.08 -0.75 4.35 4.86 2f08B1 LEU 110 HB2 -0.37 -0.15 0.11 -0.04 1.64 1.20 2f08B1 LEU 110 HB3 -0.29 0.01 -0.07 -0.04 1.64 1.24 2f08B1 LEU 110 HG -0.77 0.00 -0.20 -0.04 1.64 0.63 2f08B1 LEU 110 HD13 -0.22 0.02 -0.16 -0.04 0.93 0.53 2f08B1 LEU 110 HD23 -0.31 0.03 -0.51 -0.04 0.89 0.06 2f08B1 ILE 111 H -0.11 0.74 0.37 -0.55 8.25 8.70 2f08B1 ILE 111 HA -0.07 0.10 1.01 -0.75 4.18 4.45 2f08B1 ILE 111 HB -0.06 -0.03 0.07 -0.04 1.89 1.82 2f08B1 ILE 111 HG12 -0.06 0.04 -0.12 -0.04 1.49 1.31 2f08B1 ILE 111 HG13 -0.07 -0.00 -0.20 -0.04 1.21 0.90 2f08B1 ILE 111 HG23 -0.04 0.01 -0.20 -0.04 0.93 0.66 2f08B1 ILE 111 HD13 -0.10 -0.05 -0.34 -0.04 0.88 0.36 2f08B1 GLY 112 H -0.04 0.69 0.17 -0.55 8.43 8.70 2f08B1 GLY 112 HA2 -0.04 0.27 0.88 -0.51 4.01 4.61 2f08B1 GLY 112 HA3 -0.03 0.01 0.30 -0.51 4.01 3.78 2f08B1 ASP 113 H -0.02 0.12 0.17 -0.55 8.40 8.13 2f08B1 ASP 113 HA -0.02 0.08 0.39 -0.75 4.63 4.33 2f08B1 ASP 113 HB2 -0.01 0.04 0.24 -0.04 2.71 2.93 2f08B1 ASP 113 HB3 -0.01 0.09 0.07 -0.04 2.70 2.81 2f08B1 ASN 114 H -0.01 0.06 -0.20 -0.55 8.53 7.83 2f08B1 ASN 114 HA -0.01 0.24 0.85 -0.75 4.76 5.09 2f08B1 ASN 114 HB2 -0.00 0.02 0.05 -0.04 2.88 2.91 2f08B1 ASN 114 HB3 -0.00 0.03 0.17 -0.04 2.79 2.95 2f08B1 ASN 114 HD21 -0.00 -0.01 -0.01 -0.04 7.03 6.97 2f08B1 ASN 114 HD22 -0.00 0.04 0.01 -0.04 7.74 7.74 2f08B1 GLY 115 H -0.02 0.41 -0.41 -0.55 8.43 7.86 2f08B1 GLY 115 HA2 -0.02 0.02 0.25 -0.51 4.01 3.75 2f08B1 GLY 115 HA3 -0.02 0.25 0.91 -0.51 4.01 4.65 2f08B1 VAL 116 H -0.03 0.14 0.12 -0.55 8.24 7.93 2f08B1 VAL 116 HA -0.06 0.03 0.52 -0.75 4.13 3.87 2f08B1 VAL 116 HB -0.04 0.02 0.08 -0.04 2.12 2.14 2f08B1 VAL 116 HG13 -0.07 0.01 -0.22 -0.04 0.97 0.65 2f08B1 VAL 116 HG23 -0.04 0.01 0.05 -0.04 0.95 0.92 2f08B1 LEU 117 H -0.09 0.80 0.47 -0.55 8.37 9.01 2f08B1 LEU 117 HA -0.01 0.08 0.60 -0.75 4.35 4.26 2f08B1 LEU 117 HB2 -0.10 -0.03 -0.25 -0.04 1.64 1.22 2f08B1 LEU 117 HB3 -0.23 -0.02 -0.11 -0.04 1.64 1.24 2f08B1 LEU 117 HG 0.13 0.01 -0.15 -0.04 1.64 1.59 2f08B1 LEU 117 HD13 0.04 -0.01 -0.11 -0.04 0.93 0.81 2f08B1 LEU 117 HD23 -0.04 -0.01 -0.26 -0.04 0.89 0.54 2f08B1 ALA 118 H -0.17 0.36 0.31 -0.55 8.40 8.35 2f08B1 ALA 118 HA -0.09 0.01 0.53 -0.75 4.34 4.04 2f08B1 ALA 118 HB3 -0.29 0.04 -0.18 -0.04 1.41 0.93 2f08B1 CYS 119 H -0.08 0.10 0.11 -0.55 8.50 8.09 2f08B1 CYS 119 HA -0.11 0.40 0.93 -0.75 4.58 5.04 2f08B1 CYS 119 HB2 -0.08 0.04 -0.34 -0.04 2.97 2.55 2f08B1 CYS 119 HB3 -0.06 -0.23 -0.28 -0.04 2.97 2.36 2f08B1 ALA 120 H -0.09 0.74 0.34 -0.55 8.40 8.85 2f08B1 ALA 120 HA -0.05 0.23 0.98 -0.75 4.34 4.75 2f08B1 ALA 120 HB3 -0.05 -0.00 -0.09 -0.04 1.41 1.23 2f08B1 ILE 121 H -0.04 0.64 0.31 -0.55 8.25 8.61 2f08B1 ILE 121 HA -0.05 0.33 1.19 -0.75 4.18 4.90 2f08B1 ILE 121 HB -0.05 -0.05 0.15 -0.04 1.89 1.90 2f08B1 ILE 121 HG12 -0.05 0.02 -0.18 -0.04 1.49 1.24 2f08B1 ILE 121 HG13 -0.05 -0.07 -0.30 -0.04 1.21 0.74 2f08B1 ILE 121 HG23 -0.06 -0.01 -0.28 -0.04 0.93 0.55 2f08B1 ILE 121 HD13 -0.04 0.01 -0.13 -0.04 0.88 0.68 2f08B1 ALA 122 H -0.03 0.81 0.34 -0.55 8.40 8.97 2f08B1 ALA 122 HA -0.03 0.22 0.89 -0.75 4.34 4.67 2f08B1 ALA 122 HB3 0.04 0.00 0.10 -0.04 1.41 1.52 2f08B1 THR 123 H -0.20 0.27 0.16 -0.55 8.28 7.96 2f08B1 THR 123 HA -0.11 0.13 0.82 -0.75 4.39 4.48 2f08B1 THR 123 HB -0.18 0.01 0.15 -0.04 4.32 4.27 2f08B1 THR 123 HG23 -0.11 0.00 -0.07 -0.04 1.22 1.00 2f08B1 HIS 124 H -0.08 0.07 -0.18 -0.55 8.41 7.67 2f08B1 HIS 124 HA 0.01 0.25 0.94 -0.75 4.63 5.08 2f08B1 HIS 124 HB2 0.03 0.04 0.06 -0.04 3.26 3.36 2f08B1 HIS 124 HB3 0.03 0.01 0.03 -0.04 3.20 3.23 2f08B1 HIS 124 HD2 0.02 0.05 0.11 -0.04 6.97 7.10 2f08B1 HIS 124 HE1 0.01 -0.04 -0.01 -0.04 7.75 7.66 2f08B1 GLY 125 H 0.02 0.28 -0.22 -0.55 8.43 7.96 2f08B1 GLY 125 HA2 0.05 0.26 0.64 -0.51 4.01 4.45 2f08B1 GLY 125 HA3 0.01 0.01 0.30 -0.51 4.01 3.81 2f08B1 LYS 126 H -0.02 0.48 0.28 -0.55 8.42 8.60 2f08B1 LYS 126 HA -0.01 0.07 0.52 -0.75 4.32 4.14 2f08B1 LYS 126 HB2 -0.01 -0.04 -0.16 -0.04 1.87 1.61 2f08B1 LYS 126 HB3 -0.02 -0.02 -0.07 -0.04 1.79 1.63 2f08B1 LYS 126 HG2 0.01 -0.07 0.12 -0.04 1.46 1.47 2f08B1 LYS 126 HG3 0.02 0.18 -0.38 -0.04 1.46 1.24 2f08B1 LYS 126 HD2 0.02 -0.04 -0.11 -0.04 1.69 1.51 2f08B1 LYS 126 HD3 0.01 -0.07 -0.05 -0.04 1.68 1.53 2f08B1 LYS 126 HE2 0.02 -0.07 0.02 -0.04 2.99 2.92 2f08B1 LYS 126 HE3 0.01 -0.05 0.10 -0.04 2.99 3.01 2f08B1 ILE 127 H -0.04 0.56 0.27 -0.55 8.25 8.49 2f08B1 ILE 127 HA -0.10 0.31 1.11 -0.75 4.18 4.74 2f08B1 ILE 127 HB -0.05 -0.11 0.21 -0.04 1.89 1.91 2f08B1 ILE 127 HG12 -0.12 0.03 -0.07 -0.04 1.49 1.29 2f08B1 ILE 127 HG13 -0.06 -0.13 -0.27 -0.04 1.21 0.71 2f08B1 ILE 127 HG23 -0.07 0.02 -0.21 -0.04 0.93 0.64 2f08B1 ILE 127 HD13 -0.06 -0.00 -0.15 -0.04 0.88 0.63 2f08B1 ARG 128 H -0.10 0.74 0.34 -0.55 8.46 8.88 2f08B1 ARG 128 HA -0.01 0.11 0.70 -0.75 4.34 4.39 2f08B1 ARG 128 HB2 -0.03 0.03 -0.09 -0.04 1.90 1.77 2f08B1 ARG 128 HB3 0.02 -0.09 0.10 -0.04 1.80 1.78 2f08B1 ARG 128 HG2 -0.02 0.25 -0.56 -0.04 1.67 1.30 2f08B1 ARG 128 HG3 -0.05 -0.01 -0.45 -0.04 1.67 1.12 2f08B1 ARG 128 HD2 0.01 -0.03 -0.06 -0.04 3.22 3.10 2f08B1 ARG 128 HD3 -0.00 0.01 -0.12 -0.04 3.22 3.07 2f08B1 ASP 129 H 0.05 0.14 0.05 -0.55 8.40 8.08 2f08B1 ASP 129 HA 0.05 0.18 0.42 -0.75 4.63 4.53 2f08B1 ASP 129 HB2 0.04 -0.01 0.10 -0.04 2.71 2.79 2f08B1 ASP 129 HB3 0.03 0.05 0.06 -0.04 2.70 2.80