============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 7 0.900 102.769 -6.121 13.924 -99.200 -91.000 HIS 8 0.900 110.832 -2.045 13.363 -99.200 -91.000 HIS 18 0.900 123.029 2.678 -1.539 -99.200 -91.000 PHE 23 1.000 129.817 5.570 6.254 -99.200 -91.000 HIS 24 0.900 128.155 -2.121 11.913 -99.200 -91.000 TYR 50 0.840 144.239 1.868 6.246 -99.200 -91.000 TYR 53 0.840 150.743 3.285 3.363 -99.200 -91.000 HIS 59 0.900 151.607 0.571 -9.916 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r05A2 MET 1 HA 0.01 -0.03 0.20 -0.75 4.52 3.95 1r05A2 MET 1 HB2 0.01 -0.02 0.10 -0.04 2.15 2.20 1r05A2 MET 1 HB3 0.01 -0.02 -0.00 -0.04 2.03 1.98 1r05A2 MET 1 HG2 0.01 0.01 0.04 -0.04 2.63 2.65 1r05A2 MET 1 HG3 0.01 0.00 0.02 -0.04 2.56 2.55 1r05A2 MET 1 HE3 0.00 0.00 -0.00 -0.04 2.10 2.06 1r05A2 ALA 2 H 0.01 0.15 0.07 -0.55 8.40 8.08 1r05A2 ALA 2 HA 0.01 0.19 0.87 -0.75 4.34 4.66 1r05A2 ALA 2 HB3 0.00 0.01 0.03 -0.04 1.41 1.41 1r05A2 ASP 3 H 0.01 0.15 0.13 -0.55 8.40 8.14 1r05A2 ASP 3 HA 0.00 0.01 0.32 -0.75 4.63 4.21 1r05A2 ASP 3 HB2 0.00 -0.10 -0.34 -0.04 2.71 2.23 1r05A2 ASP 3 HB3 0.00 0.25 0.10 -0.04 2.70 3.02 1r05A2 LYS 4 H 0.01 -0.06 -0.62 -0.55 8.42 7.20 1r05A2 LYS 4 HA 0.02 0.02 0.19 -0.75 4.32 3.80 1r05A2 LYS 4 HB2 0.01 -0.14 -0.34 -0.04 1.87 1.36 1r05A2 LYS 4 HB3 0.02 0.05 0.18 -0.04 1.79 2.00 1r05A2 LYS 4 HG2 0.03 0.06 -0.02 -0.04 1.46 1.50 1r05A2 LYS 4 HG3 0.02 0.02 -0.01 -0.04 1.46 1.45 1r05A2 LYS 4 HD2 0.01 -0.06 -0.05 -0.04 1.69 1.54 1r05A2 LYS 4 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.62 1r05A2 LYS 4 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 1r05A2 LYS 4 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1r05A2 ARG 5 H 0.03 0.10 -0.18 -0.55 8.46 7.85 1r05A2 ARG 5 HA -0.04 0.03 0.34 -0.75 4.34 3.92 1r05A2 ARG 5 HB2 0.03 0.06 0.06 -0.04 1.90 2.00 1r05A2 ARG 5 HB3 0.05 -0.03 0.13 -0.04 1.80 1.92 1r05A2 ARG 5 HG2 -0.06 -0.01 -0.03 -0.04 1.67 1.53 1r05A2 ARG 5 HG3 -0.00 0.01 -0.00 -0.04 1.67 1.63 1r05A2 ARG 5 HD2 0.06 0.03 -0.00 -0.04 3.22 3.26 1r05A2 ARG 5 HD3 0.02 -0.04 -0.03 -0.04 3.22 3.13 1r05A2 ALA 6 H -0.06 0.37 0.41 -0.55 8.40 8.57 1r05A2 ALA 6 HA -0.05 0.00 0.35 -0.75 4.34 3.89 1r05A2 ALA 6 HB3 -0.31 -0.01 0.02 -0.04 1.41 1.06 1r05A2 HIS 7 H -0.18 -0.03 0.15 -0.55 8.41 7.81 1r05A2 HIS 7 HA 0.04 -0.06 0.38 -0.75 4.63 4.24 1r05A2 HIS 7 HB2 0.04 0.34 -0.29 -0.04 3.26 3.32 1r05A2 HIS 7 HB3 0.04 -0.10 0.05 -0.04 3.20 3.14 1r05A2 HIS 7 HD2 0.01 0.01 -0.06 -0.04 6.97 6.89 1r05A2 HIS 7 HE1 0.01 -0.04 0.01 -0.04 7.75 7.68 1r05A2 HIS 8 H 0.20 0.17 0.15 -0.55 8.41 8.39 1r05A2 HIS 8 HA 0.04 0.18 0.72 -0.75 4.63 4.82 1r05A2 HIS 8 HB2 0.04 -0.07 -0.19 -0.04 3.26 3.00 1r05A2 HIS 8 HB3 0.02 -0.03 -0.08 -0.04 3.20 3.07 1r05A2 HIS 8 HD2 0.01 -0.04 -0.07 -0.04 6.97 6.82 1r05A2 HIS 8 HE1 0.00 -0.01 -0.01 -0.04 7.75 7.69 1r05A2 ASN 9 H -0.14 0.27 0.14 -0.55 8.53 8.26 1r05A2 ASN 9 HA -0.00 0.13 0.68 -0.75 4.76 4.81 1r05A2 ASN 9 HB2 0.00 0.01 -0.30 -0.04 2.88 2.55 1r05A2 ASN 9 HB3 -0.02 -0.05 -0.12 -0.04 2.79 2.56 1r05A2 ASN 9 HD21 -0.00 0.01 -0.10 -0.04 7.03 6.90 1r05A2 ASN 9 HD22 -0.01 0.00 -0.02 -0.04 7.74 7.67 1r05A2 ALA 10 H -0.02 0.21 0.03 -0.55 8.40 8.07 1r05A2 ALA 10 HA -0.05 0.21 0.88 -0.75 4.34 4.62 1r05A2 ALA 10 HB3 -0.02 0.02 0.07 -0.04 1.41 1.44 1r05A2 LEU 11 H -0.03 0.29 -0.13 -0.55 8.37 7.96 1r05A2 LEU 11 HA -0.01 0.16 0.62 -0.75 4.35 4.36 1r05A2 LEU 11 HB2 -0.02 -0.01 -0.01 -0.04 1.64 1.56 1r05A2 LEU 11 HB3 -0.02 0.03 0.03 -0.04 1.64 1.65 1r05A2 LEU 11 HG -0.01 0.00 0.14 -0.04 1.64 1.74 1r05A2 LEU 11 HD13 -0.01 0.01 -0.00 -0.04 0.93 0.89 1r05A2 LEU 11 HD23 -0.01 0.00 0.06 -0.04 0.89 0.90 1r05A2 GLU 12 H -0.02 0.09 -0.71 -0.55 8.60 7.41 1r05A2 GLU 12 HA -0.01 0.15 0.67 -0.75 4.29 4.34 1r05A2 GLU 12 HB2 -0.01 -0.02 0.04 -0.04 2.09 2.06 1r05A2 GLU 12 HB3 -0.01 0.09 -0.24 -0.04 1.99 1.79 1r05A2 GLU 12 HG2 -0.02 0.01 0.03 -0.04 2.34 2.31 1r05A2 GLU 12 HG3 -0.02 0.01 0.03 -0.04 2.34 2.32 1r05A2 ARG 13 H -0.00 0.19 -0.06 -0.55 8.46 8.03 1r05A2 ARG 13 HA 0.00 0.04 0.32 -0.75 4.34 3.94 1r05A2 ARG 13 HB2 0.00 0.04 0.14 -0.04 1.90 2.04 1r05A2 ARG 13 HB3 0.01 -0.13 0.18 -0.04 1.80 1.83 1r05A2 ARG 13 HG2 0.05 0.10 -0.04 -0.04 1.67 1.74 1r05A2 ARG 13 HG3 0.01 -0.03 0.02 -0.04 1.67 1.63 1r05A2 ARG 13 HD2 0.00 0.01 0.02 -0.04 3.22 3.22 1r05A2 ARG 13 HD3 0.02 -0.00 0.03 -0.04 3.22 3.22 1r05A2 LYS 14 H 0.01 0.06 -0.04 -0.55 8.42 7.88 1r05A2 LYS 14 HA -0.01 0.05 0.29 -0.75 4.32 3.90 1r05A2 LYS 14 HB2 -0.00 0.13 -0.50 -0.04 1.87 1.45 1r05A2 LYS 14 HB3 0.00 0.01 0.31 -0.04 1.79 2.08 1r05A2 LYS 14 HG2 -0.01 -0.08 0.16 -0.04 1.46 1.49 1r05A2 LYS 14 HG3 -0.01 0.04 0.15 -0.04 1.46 1.59 1r05A2 LYS 14 HD2 -0.01 0.02 0.02 -0.04 1.69 1.69 1r05A2 LYS 14 HD3 -0.01 0.03 -0.05 -0.04 1.68 1.61 1r05A2 LYS 14 HE2 -0.01 0.04 0.01 -0.04 2.99 2.99 1r05A2 LYS 14 HE3 -0.01 0.02 0.03 -0.04 2.99 2.98 1r05A2 ARG 15 H -0.01 0.10 0.25 -0.55 8.46 8.25 1r05A2 ARG 15 HA 0.05 0.23 0.90 -0.75 4.34 4.77 1r05A2 ARG 15 HB2 -0.04 0.03 0.01 -0.04 1.90 1.87 1r05A2 ARG 15 HB3 -0.12 0.01 0.13 -0.04 1.80 1.78 1r05A2 ARG 15 HG2 -0.04 -0.09 -0.01 -0.04 1.67 1.49 1r05A2 ARG 15 HG3 -0.07 0.07 -0.02 -0.04 1.67 1.61 1r05A2 ARG 15 HD2 -0.17 0.04 -0.08 -0.04 3.22 2.97 1r05A2 ARG 15 HD3 -0.11 0.23 -0.49 -0.04 3.22 2.81 1r05A2 ARG 16 H 0.00 0.08 0.20 -0.55 8.46 8.19 1r05A2 ARG 16 HA -0.01 0.05 0.41 -0.75 4.34 4.03 1r05A2 ARG 16 HB2 -0.00 -0.01 0.20 -0.04 1.90 2.04 1r05A2 ARG 16 HB3 -0.00 0.10 0.10 -0.04 1.80 1.95 1r05A2 ARG 16 HG2 -0.00 0.04 -0.05 -0.04 1.67 1.62 1r05A2 ARG 16 HG3 0.00 -0.03 0.12 -0.04 1.67 1.72 1r05A2 ARG 16 HD2 0.01 -0.00 0.05 -0.04 3.22 3.23 1r05A2 ARG 16 HD3 -0.00 -0.01 0.06 -0.04 3.22 3.23 1r05A2 ASP 17 H 0.01 0.17 -0.44 -0.55 8.40 7.59 1r05A2 ASP 17 HA -0.04 0.11 0.66 -0.75 4.63 4.61 1r05A2 ASP 17 HB2 -0.02 0.03 -0.01 -0.04 2.71 2.67 1r05A2 ASP 17 HB3 -0.02 0.06 -0.07 -0.04 2.70 2.63 1r05A2 HIS 18 H 0.07 0.28 -0.36 -0.55 8.41 7.85 1r05A2 HIS 18 HA -0.07 0.10 0.38 -0.75 4.63 4.29 1r05A2 HIS 18 HB2 -0.07 0.01 0.30 -0.04 3.26 3.47 1r05A2 HIS 18 HB3 -0.10 -0.17 0.24 -0.04 3.20 3.13 1r05A2 HIS 18 HD2 -0.05 -0.02 -0.04 -0.04 6.97 6.82 1r05A2 HIS 18 HE1 -0.02 0.02 0.00 -0.04 7.75 7.70 1r05A2 ILE 19 H -0.05 0.20 0.08 -0.55 8.25 7.93 1r05A2 ILE 19 HA -0.24 0.09 0.42 -0.75 4.18 3.70 1r05A2 ILE 19 HB -1.27 -0.02 0.03 -0.04 1.89 0.58 1r05A2 ILE 19 HG12 -0.21 0.06 0.15 -0.04 1.49 1.44 1r05A2 ILE 19 HG13 -0.62 -0.02 0.06 -0.04 1.21 0.60 1r05A2 ILE 19 HG23 -0.08 0.02 0.05 -0.04 0.93 0.88 1r05A2 ILE 19 HD13 -0.08 0.01 0.03 -0.04 0.88 0.80 1r05A2 LYS 20 H -0.36 0.18 -0.19 -0.55 8.42 7.49 1r05A2 LYS 20 HA -0.11 -0.01 0.34 -0.75 4.32 3.79 1r05A2 LYS 20 HB2 -0.07 0.01 0.11 -0.04 1.87 1.87 1r05A2 LYS 20 HB3 0.01 0.02 0.04 -0.04 1.79 1.83 1r05A2 LYS 20 HG2 -0.05 -0.13 0.10 -0.04 1.46 1.34 1r05A2 LYS 20 HG3 -0.06 0.30 0.20 -0.04 1.46 1.86 1r05A2 LYS 20 HD2 0.05 -0.01 0.04 -0.04 1.69 1.73 1r05A2 LYS 20 HD3 0.09 -0.04 0.04 -0.04 1.68 1.73 1r05A2 LYS 20 HE2 0.00 0.29 0.13 -0.04 2.99 3.37 1r05A2 LYS 20 HE3 0.03 -0.03 0.03 -0.04 2.99 2.98 1r05A2 ASP 21 H -0.08 0.31 -0.28 -0.55 8.40 7.80 1r05A2 ASP 21 HA -0.01 -0.04 0.36 -0.75 4.63 4.19 1r05A2 ASP 21 HB2 -0.08 0.41 0.26 -0.04 2.71 3.25 1r05A2 ASP 21 HB3 -0.08 0.02 0.07 -0.04 2.70 2.67 1r05A2 SER 22 H -0.09 0.34 -0.29 -0.55 8.46 7.87 1r05A2 SER 22 HA 0.03 -0.01 0.42 -0.75 4.49 4.18 1r05A2 SER 22 HB2 -0.10 0.08 0.35 -0.04 3.95 4.24 1r05A2 SER 22 HB3 0.06 -0.12 0.05 -0.04 3.93 3.88 1r05A2 PHE 23 H -0.01 0.99 0.09 -0.55 8.34 8.85 1r05A2 PHE 23 HA 0.01 -0.12 0.41 -0.75 4.62 4.17 1r05A2 PHE 23 HB2 0.05 0.19 0.29 -0.04 3.15 3.64 1r05A2 PHE 23 HB3 0.02 0.04 0.09 -0.04 3.06 3.17 1r05A2 PHE 23 HD2 0.02 0.04 -0.01 -0.04 7.28 7.29 1r05A2 PHE 23 HE2 0.02 0.02 -0.01 -0.04 7.38 7.36 1r05A2 PHE 23 HZ 0.02 0.02 0.02 -0.04 7.32 7.33 1r05A2 HIS 24 H 0.31 0.63 0.02 -0.55 8.41 8.83 1r05A2 HIS 24 HA 0.06 -0.03 0.37 -0.75 4.63 4.28 1r05A2 HIS 24 HB2 0.05 0.08 0.13 -0.04 3.26 3.48 1r05A2 HIS 24 HB3 0.03 0.06 0.07 -0.04 3.20 3.32 1r05A2 HIS 24 HD2 0.05 -0.03 0.01 -0.04 6.97 6.96 1r05A2 HIS 24 HE1 0.01 0.00 -0.01 -0.04 7.75 7.71 1r05A2 SER 25 H 0.15 0.54 -0.18 -0.55 8.46 8.43 1r05A2 SER 25 HA 0.06 -0.01 0.46 -0.75 4.49 4.25 1r05A2 SER 25 HB2 0.06 0.19 0.26 -0.04 3.95 4.42 1r05A2 SER 25 HB3 0.04 -0.06 0.03 -0.04 3.93 3.89 1r05A2 LEU 26 H 0.10 0.76 -0.05 -0.55 8.37 8.64 1r05A2 LEU 26 HA 0.01 -0.01 0.52 -0.75 4.35 4.11 1r05A2 LEU 26 HB2 0.16 0.19 0.26 -0.04 1.64 2.22 1r05A2 LEU 26 HB3 0.03 -0.18 0.07 -0.04 1.64 1.52 1r05A2 LEU 26 HG 0.05 0.04 0.01 -0.04 1.64 1.70 1r05A2 LEU 26 HD13 0.20 -0.02 -0.18 -0.04 0.93 0.88 1r05A2 LEU 26 HD23 0.03 -0.05 -0.05 -0.04 0.89 0.78 1r05A2 ARG 27 H -0.00 1.06 0.15 -0.55 8.46 9.11 1r05A2 ARG 27 HA -0.09 -0.06 0.40 -0.75 4.34 3.84 1r05A2 ARG 27 HB2 -0.10 -0.07 0.11 -0.04 1.90 1.79 1r05A2 ARG 27 HB3 -0.09 0.09 0.11 -0.04 1.80 1.86 1r05A2 ARG 27 HG2 -0.11 0.20 -0.18 -0.04 1.67 1.53 1r05A2 ARG 27 HG3 -0.11 -0.12 -0.16 -0.04 1.67 1.24 1r05A2 ARG 27 HD2 -0.25 -0.04 0.01 -0.04 3.22 2.89 1r05A2 ARG 27 HD3 -0.46 0.04 0.05 -0.04 3.22 2.81 1r05A2 ASP 28 H -0.03 0.29 -0.72 -0.55 8.40 7.39 1r05A2 ASP 28 HA -0.04 -0.03 0.34 -0.75 4.63 4.15 1r05A2 ASP 28 HB2 0.00 0.07 0.14 -0.04 2.71 2.88 1r05A2 ASP 28 HB3 -0.00 0.24 0.10 -0.04 2.70 3.00 1r05A2 SER 29 H -0.05 0.40 -0.31 -0.55 8.46 7.95 1r05A2 SER 29 HA -0.05 0.01 0.47 -0.75 4.49 4.16 1r05A2 SER 29 HB2 -0.13 -0.02 0.11 -0.04 3.95 3.87 1r05A2 SER 29 HB3 -0.08 -0.09 0.10 -0.04 3.93 3.83 1r05A2 VAL 30 H -0.13 0.27 -0.29 -0.55 8.24 7.54 1r05A2 VAL 30 HA -0.19 0.16 0.83 -0.75 4.13 4.17 1r05A2 VAL 30 HB -0.17 -0.02 0.17 -0.04 2.12 2.06 1r05A2 VAL 30 HG13 -0.08 -0.02 -0.01 -0.04 0.97 0.83 1r05A2 VAL 30 HG23 -0.67 -0.03 -0.17 -0.04 0.95 0.03 1r05A2 PRO 31 HA -0.03 0.09 0.43 -0.51 4.44 4.41 1r05A2 PRO 31 HB2 -0.01 -0.03 0.03 -0.04 2.28 2.23 1r05A2 PRO 31 HB3 -0.02 0.08 0.09 -0.04 2.02 2.14 1r05A2 PRO 31 HG2 0.00 -0.03 0.01 -0.04 2.03 1.97 1r05A2 PRO 31 HG3 -0.00 0.05 0.05 -0.04 2.03 2.09 1r05A2 PRO 31 HD2 -0.03 0.03 0.24 -0.04 3.68 3.88 1r05A2 PRO 31 HD3 -0.05 0.41 -0.21 -0.04 3.65 3.76 1r05A2 SER 32 H -0.02 0.14 0.12 -0.55 8.46 8.16 1r05A2 SER 32 HA -0.01 -0.00 0.29 -0.75 4.49 4.02 1r05A2 SER 32 HB2 -0.00 -0.04 0.01 -0.04 3.95 3.88 1r05A2 SER 32 HB3 0.00 0.12 -0.73 -0.04 3.93 3.27 1r05A2 LEU 33 H -0.03 0.09 -0.70 -0.55 8.37 7.19 1r05A2 LEU 33 HA -0.02 0.06 0.56 -0.75 4.35 4.20 1r05A2 LEU 33 HB2 -0.05 0.52 0.07 -0.04 1.64 2.15 1r05A2 LEU 33 HB3 -0.06 -0.14 0.13 -0.04 1.64 1.54 1r05A2 LEU 33 HG -0.03 -0.15 -0.06 -0.04 1.64 1.35 1r05A2 LEU 33 HD13 -0.00 0.02 -0.07 -0.04 0.93 0.84 1r05A2 LEU 33 HD23 -0.07 -0.02 -0.08 -0.04 0.89 0.68 1r05A2 GLN 34 H -0.05 0.19 0.04 -0.55 8.47 8.10 1r05A2 GLN 34 HA -0.05 0.03 0.33 -0.75 4.36 3.91 1r05A2 GLN 34 HB2 -0.03 0.06 -0.70 -0.04 2.15 1.45 1r05A2 GLN 34 HB3 -0.03 0.03 0.09 -0.04 2.02 2.07 1r05A2 GLN 34 HG2 -0.05 0.00 0.02 -0.04 2.40 2.34 1r05A2 GLN 34 HG3 -0.03 -0.02 -0.10 -0.04 2.39 2.21 1r05A2 GLN 34 HE21 -0.04 -0.00 -0.01 -0.04 6.97 6.87 1r05A2 GLN 34 HE22 -0.02 0.00 -0.02 -0.04 7.69 7.61 1r05A2 GLY 35 H -0.02 0.22 0.27 -0.55 8.43 8.35 1r05A2 GLY 35 HA2 -0.03 0.18 0.85 -0.51 4.01 4.50 1r05A2 GLY 35 HA3 -0.02 -0.06 0.38 -0.51 4.01 3.80 1r05A2 GLU 36 H -0.03 0.10 -0.36 -0.55 8.60 7.76 1r05A2 GLU 36 HA -0.01 0.09 0.43 -0.75 4.29 4.04 1r05A2 GLU 36 HB2 -0.02 0.15 0.23 -0.04 2.09 2.41 1r05A2 GLU 36 HB3 -0.02 -0.23 0.17 -0.04 1.99 1.87 1r05A2 GLU 36 HG2 -0.01 -0.17 0.16 -0.04 2.34 2.27 1r05A2 GLU 36 HG3 -0.01 0.08 0.14 -0.04 2.34 2.51 1r05A2 LYS 37 H -0.01 0.07 0.14 -0.55 8.42 8.07 1r05A2 LYS 37 HA -0.01 0.16 0.54 -0.75 4.32 4.25 1r05A2 LYS 37 HB2 -0.01 0.02 0.09 -0.04 1.87 1.93 1r05A2 LYS 37 HB3 -0.01 -0.05 0.10 -0.04 1.79 1.78 1r05A2 LYS 37 HG2 -0.01 -0.03 -0.04 -0.04 1.46 1.34 1r05A2 LYS 37 HG3 -0.01 0.01 -0.01 -0.04 1.46 1.40 1r05A2 LYS 37 HD2 -0.01 0.01 0.03 -0.04 1.69 1.68 1r05A2 LYS 37 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 1r05A2 LYS 37 HE2 -0.01 -0.03 0.05 -0.04 2.99 2.95 1r05A2 LYS 37 HE3 -0.01 0.07 0.05 -0.04 2.99 3.06 1r05A2 ALA 38 H -0.02 -0.06 -0.13 -0.55 8.40 7.64 1r05A2 ALA 38 HA -0.03 0.01 0.39 -0.75 4.34 3.96 1r05A2 ALA 38 HB3 -0.04 -0.03 0.07 -0.04 1.41 1.36 1r05A2 SER 39 H -0.05 0.05 0.18 -0.55 8.46 8.10 1r05A2 SER 39 HA -0.04 0.28 0.63 -0.75 4.49 4.60 1r05A2 SER 39 HB2 -0.03 0.00 -0.09 -0.04 3.95 3.80 1r05A2 SER 39 HB3 -0.02 -0.06 0.01 -0.04 3.93 3.81 1r05A2 ARG 40 H -0.03 0.22 0.08 -0.55 8.46 8.18 1r05A2 ARG 40 HA -0.01 0.09 0.36 -0.75 4.34 4.02 1r05A2 ARG 40 HB2 -0.02 0.03 -0.23 -0.04 1.90 1.64 1r05A2 ARG 40 HB3 -0.06 -0.11 0.26 -0.04 1.80 1.85 1r05A2 ARG 40 HG2 0.03 0.06 0.06 -0.04 1.67 1.78 1r05A2 ARG 40 HG3 0.03 0.02 0.05 -0.04 1.67 1.73 1r05A2 ARG 40 HD2 0.04 -0.17 0.09 -0.04 3.22 3.14 1r05A2 ARG 40 HD3 0.06 0.07 -0.16 -0.04 3.22 3.14 1r05A2 ALA 41 H -0.19 0.14 0.29 -0.55 8.40 8.08 1r05A2 ALA 41 HA -0.92 0.15 0.51 -0.75 4.34 3.32 1r05A2 ALA 41 HB3 -1.30 -0.01 0.13 -0.04 1.41 0.18 1r05A2 GLN 42 H -0.21 0.49 -0.11 -0.55 8.47 8.09 1r05A2 GLN 42 HA -0.11 -0.09 0.21 -0.75 4.36 3.62 1r05A2 GLN 42 HB2 -0.16 0.26 0.02 -0.04 2.15 2.23 1r05A2 GLN 42 HB3 -0.10 -0.01 -0.22 -0.04 2.02 1.66 1r05A2 GLN 42 HG2 -0.09 -0.08 -0.73 -0.04 2.40 1.46 1r05A2 GLN 42 HG3 -0.15 0.12 -1.38 -0.04 2.39 0.94 1r05A2 GLN 42 HE21 -0.08 -0.21 -0.20 -0.04 6.97 6.45 1r05A2 GLN 42 HE22 -0.06 0.35 0.06 -0.04 7.69 8.00 1r05A2 ILE 43 H -0.29 0.86 -0.40 -0.55 8.25 7.86 1r05A2 ILE 43 HA -0.10 0.13 0.48 -0.75 4.18 3.94 1r05A2 ILE 43 HB -0.10 -0.06 0.04 -0.04 1.89 1.72 1r05A2 ILE 43 HG12 -0.08 0.05 -0.44 -0.04 1.49 0.98 1r05A2 ILE 43 HG13 -0.15 0.02 0.06 -0.04 1.21 1.10 1r05A2 ILE 43 HG23 -0.08 -0.00 -0.08 -0.04 0.93 0.73 1r05A2 ILE 43 HD13 -0.17 0.07 0.20 -0.04 0.88 0.94 1r05A2 LEU 44 H -0.20 0.13 -0.18 -0.55 8.37 7.58 1r05A2 LEU 44 HA 0.01 0.05 0.25 -0.75 4.35 3.91 1r05A2 LEU 44 HB2 -0.10 -0.11 0.01 -0.04 1.64 1.40 1r05A2 LEU 44 HB3 0.00 0.10 -0.06 -0.04 1.64 1.64 1r05A2 LEU 44 HG 0.09 0.06 0.03 -0.04 1.64 1.79 1r05A2 LEU 44 HD13 0.04 -0.02 0.02 -0.04 0.93 0.93 1r05A2 LEU 44 HD23 0.16 0.01 0.02 -0.04 0.89 1.04 1r05A2 ASP 45 H -0.06 -0.00 -0.78 -0.55 8.40 7.01 1r05A2 ASP 45 HA 0.01 0.04 0.37 -0.75 4.63 4.29 1r05A2 ASP 45 HB2 -0.04 -0.11 0.06 -0.04 2.71 2.58 1r05A2 ASP 45 HB3 -0.01 0.09 0.05 -0.04 2.70 2.80 1r05A2 LYS 46 H -0.01 0.26 0.03 -0.55 8.42 8.14 1r05A2 LYS 46 HA 0.20 0.05 0.53 -0.75 4.32 4.36 1r05A2 LYS 46 HB2 -0.06 -0.05 0.20 -0.04 1.87 1.93 1r05A2 LYS 46 HB3 0.09 0.03 0.02 -0.04 1.79 1.89 1r05A2 LYS 46 HG2 0.00 0.08 0.12 -0.04 1.46 1.62 1r05A2 LYS 46 HG3 0.03 0.03 0.02 -0.04 1.46 1.50 1r05A2 LYS 46 HD2 0.19 0.04 -0.02 -0.04 1.69 1.86 1r05A2 LYS 46 HD3 0.09 -0.01 -0.22 -0.04 1.68 1.50 1r05A2 LYS 46 HE2 0.01 -0.05 -0.01 -0.04 2.99 2.89 1r05A2 LYS 46 HE3 0.03 0.03 -0.01 -0.04 2.99 2.99 1r05A2 ALA 47 H -0.03 0.56 0.08 -0.55 8.40 8.47 1r05A2 ALA 47 HA -0.05 0.04 0.26 -0.75 4.34 3.85 1r05A2 ALA 47 HB3 0.01 -0.05 -0.26 -0.04 1.41 1.07 1r05A2 THR 48 H 0.06 0.38 -0.35 -0.55 8.28 7.82 1r05A2 THR 48 HA 0.08 0.03 0.61 -0.75 4.39 4.36 1r05A2 THR 48 HB 0.05 0.19 0.16 -0.04 4.32 4.68 1r05A2 THR 48 HG23 0.05 -0.02 -0.10 -0.04 1.22 1.11 1r05A2 GLU 49 H 0.09 0.38 0.02 -0.55 8.60 8.54 1r05A2 GLU 49 HA 0.06 -0.07 0.36 -0.75 4.29 3.89 1r05A2 GLU 49 HB2 0.01 -0.08 0.15 -0.04 2.09 2.13 1r05A2 GLU 49 HB3 0.06 0.38 0.35 -0.04 1.99 2.74 1r05A2 GLU 49 HG2 0.10 -0.07 0.04 -0.04 2.34 2.37 1r05A2 GLU 49 HG3 0.29 0.19 0.10 -0.04 2.34 2.88 1r05A2 TYR 50 H 0.30 0.68 -0.75 -0.55 8.29 7.97 1r05A2 TYR 50 HA 0.11 -0.02 0.45 -0.75 4.56 4.35 1r05A2 TYR 50 HB2 0.03 0.27 -0.02 -0.04 3.06 3.30 1r05A2 TYR 50 HB3 0.06 -0.04 -0.05 -0.04 2.98 2.91 1r05A2 TYR 50 HD2 0.03 0.04 -0.04 -0.04 7.15 7.14 1r05A2 TYR 50 HE2 -0.01 -0.01 -0.02 -0.04 6.85 6.76 1r05A2 ILE 51 H 0.18 0.37 0.06 -0.55 8.25 8.31 1r05A2 ILE 51 HA 0.10 -0.03 0.40 -0.75 4.18 3.89 1r05A2 ILE 51 HB 0.08 0.02 0.34 -0.04 1.89 2.29 1r05A2 ILE 51 HG12 0.07 -0.05 0.09 -0.04 1.49 1.55 1r05A2 ILE 51 HG13 0.10 0.37 0.28 -0.04 1.21 1.92 1r05A2 ILE 51 HG23 0.05 -0.03 -0.04 -0.04 0.93 0.87 1r05A2 ILE 51 HD13 0.05 -0.03 -0.01 -0.04 0.88 0.85 1r05A2 GLN 52 H 0.08 0.35 -0.01 -0.55 8.47 8.35 1r05A2 GLN 52 HA 0.04 -0.03 0.32 -0.75 4.36 3.94 1r05A2 GLN 52 HB2 0.07 0.03 0.07 -0.04 2.15 2.28 1r05A2 GLN 52 HB3 0.05 -0.00 0.01 -0.04 2.02 2.04 1r05A2 GLN 52 HG2 0.04 -0.03 0.04 -0.04 2.40 2.42 1r05A2 GLN 52 HG3 0.06 0.08 -0.01 -0.04 2.39 2.47 1r05A2 GLN 52 HE21 0.03 -0.02 -0.02 -0.04 6.97 6.93 1r05A2 GLN 52 HE22 0.03 0.00 -0.02 -0.04 7.69 7.66 1r05A2 TYR 53 H 0.16 0.37 -0.26 -0.55 8.29 8.00 1r05A2 TYR 53 HA -0.02 -0.03 0.37 -0.75 4.56 4.12 1r05A2 TYR 53 HB2 -0.07 -0.05 0.16 -0.04 3.06 3.06 1r05A2 TYR 53 HB3 -0.10 0.23 0.31 -0.04 2.98 3.38 1r05A2 TYR 53 HD2 -0.10 -0.02 0.07 -0.04 7.15 7.06 1r05A2 TYR 53 HE2 -0.07 -0.01 -0.01 -0.04 6.85 6.71 1r05A2 MET 54 H 0.23 0.54 0.14 -0.55 8.47 8.82 1r05A2 MET 54 HA -0.36 -0.07 0.41 -0.75 4.52 3.75 1r05A2 MET 54 HB2 0.10 0.22 0.24 -0.04 2.15 2.67 1r05A2 MET 54 HB3 0.03 -0.10 0.06 -0.04 2.03 1.98 1r05A2 MET 54 HG2 0.23 -0.08 0.11 -0.04 2.63 2.85 1r05A2 MET 54 HG3 0.28 0.08 0.16 -0.04 2.56 3.04 1r05A2 MET 54 HE3 0.21 -0.00 0.02 -0.04 2.10 2.28 1r05A2 ARG 55 H 0.01 0.78 0.04 -0.55 8.46 8.73 1r05A2 ARG 55 HA -0.03 -0.09 0.37 -0.75 4.34 3.84 1r05A2 ARG 55 HB2 0.02 0.03 0.05 -0.04 1.90 1.95 1r05A2 ARG 55 HB3 0.01 0.03 0.12 -0.04 1.80 1.92 1r05A2 ARG 55 HG2 -0.01 -0.06 0.03 -0.04 1.67 1.59 1r05A2 ARG 55 HG3 0.02 -0.04 -0.04 -0.04 1.67 1.57 1r05A2 ARG 55 HD2 0.05 0.03 -0.12 -0.04 3.22 3.14 1r05A2 ARG 55 HD3 0.07 -0.05 -0.36 -0.04 3.22 2.83 1r05A2 ARG 56 H -0.03 0.69 0.01 -0.55 8.46 8.57 1r05A2 ARG 56 HA 0.03 -0.09 0.40 -0.75 4.34 3.93 1r05A2 ARG 56 HB2 -0.05 0.39 0.30 -0.04 1.90 2.49 1r05A2 ARG 56 HB3 -0.06 -0.07 0.03 -0.04 1.80 1.66 1r05A2 ARG 56 HG2 0.01 -0.06 0.10 -0.04 1.67 1.68 1r05A2 ARG 56 HG3 0.00 -0.03 0.05 -0.04 1.67 1.65 1r05A2 ARG 56 HD2 -0.01 -0.03 0.12 -0.04 3.22 3.26 1r05A2 ARG 56 HD3 -0.01 -0.03 0.04 -0.04 3.22 3.18 1r05A2 LYS 57 H -0.20 0.59 -0.37 -0.55 8.42 7.88 1r05A2 LYS 57 HA -0.12 -0.03 0.55 -0.75 4.32 3.96 1r05A2 LYS 57 HB2 -0.46 0.21 0.26 -0.04 1.87 1.84 1r05A2 LYS 57 HB3 -0.21 -0.08 0.09 -0.04 1.79 1.55 1r05A2 LYS 57 HG2 -0.47 -0.03 -0.01 -0.04 1.46 0.90 1r05A2 LYS 57 HG3 -0.17 -0.06 0.04 -0.04 1.46 1.23 1r05A2 LYS 57 HD2 -0.24 -0.03 -0.15 -0.04 1.69 1.23 1r05A2 LYS 57 HD3 -0.60 -0.00 -0.05 -0.04 1.68 0.98 1r05A2 LYS 57 HE2 -0.08 -0.03 -0.01 -0.04 2.99 2.83 1r05A2 LYS 57 HE3 -0.07 -0.01 -0.04 -0.04 2.99 2.84 1r05A2 VAL 58 H -0.09 0.92 0.24 -0.55 8.24 8.76 1r05A2 VAL 58 HA -0.03 -0.07 0.39 -0.75 4.13 3.66 1r05A2 VAL 58 HB -0.06 0.11 0.18 -0.04 2.12 2.31 1r05A2 VAL 58 HG13 -0.06 -0.03 -0.01 -0.04 0.97 0.83 1r05A2 VAL 58 HG23 -0.04 -0.02 -0.05 -0.04 0.95 0.80 1r05A2 HIS 59 H 0.05 0.62 -0.27 -0.55 8.41 8.26 1r05A2 HIS 59 HA -0.02 -0.04 0.40 -0.75 4.63 4.22 1r05A2 HIS 59 HB2 -0.03 0.20 0.12 -0.04 3.26 3.52 1r05A2 HIS 59 HB3 -0.03 0.03 0.07 -0.04 3.20 3.23 1r05A2 HIS 59 HD2 -0.01 -0.05 0.09 -0.04 6.97 6.96 1r05A2 HIS 59 HE1 -0.01 -0.01 -0.00 -0.04 7.75 7.68 1r05A2 THR 60 H 0.06 0.47 -0.01 -0.55 8.28 8.25 1r05A2 THR 60 HA 0.00 -0.04 0.43 -0.75 4.39 4.03 1r05A2 THR 60 HB -0.02 -0.07 0.05 -0.04 4.32 4.25 1r05A2 THR 60 HG23 -0.02 0.00 0.11 -0.04 1.22 1.27 1r05A2 LEU 61 H -0.01 1.04 -0.04 -0.55 8.37 8.82 1r05A2 LEU 61 HA -0.01 -0.01 0.38 -0.75 4.35 3.96 1r05A2 LEU 61 HB2 -0.02 0.08 0.11 -0.04 1.64 1.77 1r05A2 LEU 61 HB3 -0.01 -0.06 -0.01 -0.04 1.64 1.52 1r05A2 LEU 61 HG -0.04 0.03 0.02 -0.04 1.64 1.61 1r05A2 LEU 61 HD13 -0.05 -0.02 -0.17 -0.04 0.93 0.65 1r05A2 LEU 61 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.81 1r05A2 GLN 62 H 0.01 0.71 0.08 -0.55 8.47 8.72 1r05A2 GLN 62 HA 0.00 -0.04 0.39 -0.75 4.36 3.96 1r05A2 GLN 62 HB2 0.02 0.42 0.31 -0.04 2.15 2.86 1r05A2 GLN 62 HB3 0.02 -0.05 0.08 -0.04 2.02 2.03 1r05A2 GLN 62 HG2 -0.01 -0.07 0.09 -0.04 2.40 2.37 1r05A2 GLN 62 HG3 -0.02 0.03 0.10 -0.04 2.39 2.46 1r05A2 GLN 62 HE21 0.00 -0.04 -0.02 -0.04 6.97 6.88 1r05A2 GLN 62 HE22 -0.02 -0.01 -0.00 -0.04 7.69 7.62 1r05A2 GLN 63 H 0.05 0.53 -0.07 -0.55 8.47 8.44 1r05A2 GLN 63 HA 0.02 -0.07 0.41 -0.75 4.36 3.96 1r05A2 GLN 63 HB2 0.02 0.24 0.16 -0.04 2.15 2.52 1r05A2 GLN 63 HB3 0.01 -0.07 0.07 -0.04 2.02 1.99 1r05A2 GLN 63 HG2 0.10 0.19 0.17 -0.04 2.40 2.81 1r05A2 GLN 63 HG3 0.01 -0.03 0.05 -0.04 2.39 2.38 1r05A2 GLN 63 HE21 0.08 0.02 0.03 -0.04 6.97 7.05 1r05A2 GLN 63 HE22 0.04 -0.02 0.02 -0.04 7.69 7.68 1r05A2 ASP 64 H 0.01 0.53 -0.48 -0.55 8.40 7.91 1r05A2 ASP 64 HA 0.00 -0.05 0.53 -0.75 4.63 4.36 1r05A2 ASP 64 HB2 0.00 0.18 0.21 -0.04 2.71 3.06 1r05A2 ASP 64 HB3 0.00 -0.12 0.14 -0.04 2.70 2.67 1r05A2 ILE 65 H 0.01 0.80 0.03 -0.55 8.25 8.54 1r05A2 ILE 65 HA 0.00 0.04 0.64 -0.75 4.18 4.12 1r05A2 ILE 65 HB 0.00 -0.01 0.08 -0.04 1.89 1.92 1r05A2 ILE 65 HG12 0.00 -0.04 -0.09 -0.04 1.49 1.32 1r05A2 ILE 65 HG13 0.00 0.20 0.19 -0.04 1.21 1.56 1r05A2 ILE 65 HG23 0.00 -0.02 0.02 -0.04 0.93 0.89 1r05A2 ILE 65 HD13 -0.00 -0.03 -0.07 -0.04 0.88 0.73 1r05A2 ASP 66 H 0.01 0.60 0.05 -0.55 8.40 8.51 1r05A2 ASP 66 HA 0.00 0.03 0.43 -0.75 4.63 4.34 1r05A2 ASP 66 HB2 0.01 0.10 0.18 -0.04 2.71 2.95 1r05A2 ASP 66 HB3 0.01 -0.01 0.01 -0.04 2.70 2.67 1r05A2 ASP 67 H 0.00 0.50 -0.06 -0.55 8.40 8.29 1r05A2 ASP 67 HA 0.00 0.03 0.42 -0.75 4.63 4.33 1r05A2 ASP 67 HB2 0.00 0.14 0.20 -0.04 2.71 3.01 1r05A2 ASP 67 HB3 0.00 -0.02 0.02 -0.04 2.70 2.65 1r05A2 LEU 68 H 0.00 0.36 -0.25 -0.55 8.37 7.93 1r05A2 LEU 68 HA 0.00 -0.03 0.42 -0.75 4.35 3.99 1r05A2 LEU 68 HB2 0.00 0.17 0.30 -0.04 1.64 2.07 1r05A2 LEU 68 HB3 0.00 -0.07 0.06 -0.04 1.64 1.59 1r05A2 LEU 68 HG 0.00 0.06 0.19 -0.04 1.64 1.86 1r05A2 LEU 68 HD13 0.00 -0.02 0.06 -0.04 0.93 0.92 1r05A2 LEU 68 HD23 0.00 -0.04 0.05 -0.04 0.89 0.87 1r05A2 LYS 69 H 0.00 0.60 -0.30 -0.55 8.42 8.18 1r05A2 LYS 69 HA 0.00 -0.03 0.39 -0.75 4.32 3.93 1r05A2 LYS 69 HB2 0.00 0.03 0.15 -0.04 1.87 2.01 1r05A2 LYS 69 HB3 0.00 0.10 0.25 -0.04 1.79 2.11 1r05A2 LYS 69 HG2 0.00 -0.04 -0.02 -0.04 1.46 1.36 1r05A2 LYS 69 HG3 0.00 -0.02 -0.31 -0.04 1.46 1.10 1r05A2 LYS 69 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.61 1r05A2 LYS 69 HD3 0.00 -0.01 0.06 -0.04 1.68 1.69 1r05A2 LYS 69 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.93 1r05A2 LYS 69 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 1r05A2 ARG 70 H 0.00 0.57 -0.12 -0.55 8.46 8.36 1r05A2 ARG 70 HA 0.00 -0.01 0.42 -0.75 4.34 3.99 1r05A2 ARG 70 HB2 0.00 0.22 0.22 -0.04 1.90 2.30 1r05A2 ARG 70 HB3 0.00 0.02 0.05 -0.04 1.80 1.83 1r05A2 ARG 70 HG2 0.00 -0.03 0.10 -0.04 1.67 1.70 1r05A2 ARG 70 HG3 0.00 -0.01 0.05 -0.04 1.67 1.67 1r05A2 ARG 70 HD2 0.00 0.01 -0.02 -0.04 3.22 3.17 1r05A2 ARG 70 HD3 0.00 -0.06 0.06 -0.04 3.22 3.18 1r05A2 GLN 71 H 0.00 0.48 -0.33 -0.55 8.47 8.08 1r05A2 GLN 71 HA 0.00 0.00 0.41 -0.75 4.36 4.01 1r05A2 GLN 71 HB2 0.00 0.22 0.30 -0.04 2.15 2.63 1r05A2 GLN 71 HB3 0.00 -0.06 0.16 -0.04 2.02 2.08 1r05A2 GLN 71 HG2 0.00 -0.03 0.03 -0.04 2.40 2.35 1r05A2 GLN 71 HG3 0.00 -0.04 0.04 -0.04 2.39 2.35 1r05A2 GLN 71 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.88 1r05A2 GLN 71 HE22 0.00 -0.05 -0.16 -0.04 7.69 7.44 1r05A2 ASN 72 H 0.00 0.41 0.12 -0.55 8.53 8.52 1r05A2 ASN 72 HA 0.00 -0.06 0.35 -0.75 4.76 4.29 1r05A2 ASN 72 HB2 0.00 -0.03 0.13 -0.04 2.88 2.94 1r05A2 ASN 72 HB3 0.00 0.18 0.19 -0.04 2.79 3.12 1r05A2 ASN 72 HD21 0.00 -0.03 0.01 -0.04 7.03 6.97 1r05A2 ASN 72 HD22 0.00 -0.00 -0.05 -0.04 7.74 7.64 1r05A2 ALA 73 H 0.00 0.26 -1.09 -0.55 8.40 7.02 1r05A2 ALA 73 HA 0.00 -0.02 0.43 -0.75 4.34 4.00 1r05A2 ALA 73 HB3 0.00 0.07 0.19 -0.04 1.41 1.63 1r05A2 LEU 74 H 0.00 0.61 0.26 -0.55 8.37 8.70 1r05A2 LEU 74 HA 0.00 0.01 0.49 -0.75 4.35 4.10 1r05A2 LEU 74 HB2 0.00 -0.05 0.08 -0.04 1.64 1.63 1r05A2 LEU 74 HB3 0.00 -0.01 0.16 -0.04 1.64 1.75 1r05A2 LEU 74 HG 0.00 0.29 0.39 -0.04 1.64 2.28 1r05A2 LEU 74 HD13 0.00 -0.04 -0.13 -0.04 0.93 0.72 1r05A2 LEU 74 HD23 0.00 -0.05 -0.03 -0.04 0.89 0.77 1r05A2 LEU 75 H 0.00 0.95 -0.23 -0.55 8.37 8.54 1r05A2 LEU 75 HA 0.00 0.02 0.37 -0.75 4.35 3.98 1r05A2 LEU 75 HB2 0.00 0.10 -0.32 -0.04 1.64 1.38 1r05A2 LEU 75 HB3 0.00 -0.01 -0.09 -0.04 1.64 1.50 1r05A2 LEU 75 HG 0.00 0.00 -0.07 -0.04 1.64 1.53 1r05A2 LEU 75 HD13 0.00 -0.03 -0.18 -0.04 0.93 0.68 1r05A2 LEU 75 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.82 1r05A2 GLU 76 H 0.00 0.77 -0.10 -0.55 8.60 8.73 1r05A2 GLU 76 HA 0.00 -0.01 0.49 -0.75 4.29 4.02 1r05A2 GLU 76 HB2 0.00 0.27 0.27 -0.04 2.09 2.59 1r05A2 GLU 76 HB3 0.00 0.05 0.10 -0.04 1.99 2.10 1r05A2 GLU 76 HG2 0.00 -0.03 -0.00 -0.04 2.34 2.26 1r05A2 GLU 76 HG3 0.00 -0.04 0.07 -0.04 2.34 2.33 1r05A2 GLN 77 H 0.00 0.47 -0.25 -0.55 8.47 8.14 1r05A2 GLN 77 HA 0.00 0.01 0.39 -0.75 4.36 4.01 1r05A2 GLN 77 HB2 0.00 0.19 0.24 -0.04 2.15 2.54 1r05A2 GLN 77 HB3 0.00 -0.00 0.04 -0.04 2.02 2.02 1r05A2 GLN 77 HG2 0.00 -0.02 0.05 -0.04 2.40 2.39 1r05A2 GLN 77 HG3 0.00 -0.04 0.11 -0.04 2.39 2.42 1r05A2 GLN 77 HE21 0.00 -0.01 -0.00 -0.04 6.97 6.92 1r05A2 GLN 77 HE22 0.00 -0.04 0.01 -0.04 7.69 7.63 1r05A2 GLN 78 H 0.00 0.24 -0.90 -0.55 8.47 7.26 1r05A2 GLN 78 HA 0.00 0.13 0.86 -0.75 4.36 4.60 1r05A2 GLN 78 HB2 0.00 0.06 0.02 -0.04 2.15 2.18 1r05A2 GLN 78 HB3 0.00 0.14 0.18 -0.04 2.02 2.30 1r05A2 GLN 78 HG2 0.00 -0.01 -0.03 -0.04 2.40 2.32 1r05A2 GLN 78 HG3 0.00 -0.07 -0.08 -0.04 2.39 2.19 1r05A2 GLN 78 HE21 0.00 0.01 -0.00 -0.04 6.97 6.93 1r05A2 GLN 78 HE22 0.00 -0.05 -0.01 -0.04 7.69 7.60 1r05A2 VAL 79 H 0.00 0.61 0.21 -0.55 8.24 8.51 1r05A2 VAL 79 HA 0.00 0.00 0.42 -0.75 4.13 3.79 1r05A2 VAL 79 HB 0.00 0.12 0.28 -0.04 2.12 2.49 1r05A2 VAL 79 HG13 0.00 -0.00 -0.03 -0.04 0.97 0.89 1r05A2 VAL 79 HG23 0.00 -0.01 0.07 -0.04 0.95 0.97 1r05A2 ARG 80 H 0.00 0.14 -0.76 -0.55 8.46 7.29 1r05A2 ARG 80 HA 0.00 0.26 0.72 -0.75 4.34 4.56 1r05A2 ARG 80 HB2 0.00 0.01 -0.05 -0.04 1.90 1.82 1r05A2 ARG 80 HB3 0.00 0.01 0.02 -0.04 1.80 1.79 1r05A2 ARG 80 HG2 0.00 -0.03 -0.08 -0.04 1.67 1.52 1r05A2 ARG 80 HG3 0.00 -0.03 -0.23 -0.04 1.67 1.36 1r05A2 ARG 80 HD2 0.00 0.12 -0.00 -0.04 3.22 3.29 1r05A2 ARG 80 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.14 1r05A2 ALA 81 H 0.00 0.18 -0.26 -0.55 8.40 7.78 1r05A2 ALA 81 HA 0.00 -0.00 0.32 -0.75 4.34 3.90 1r05A2 ALA 81 HB3 0.00 -0.00 0.24 -0.04 1.41 1.60 1r05A2 LEU 82 H 0.00 0.16 -0.83 -0.55 8.37 7.15 1r05A2 LEU 82 HA 0.00 0.12 0.93 -0.75 4.35 4.65 1r05A2 LEU 82 HB2 0.00 0.05 -0.03 -0.04 1.64 1.62 1r05A2 LEU 82 HB3 0.00 0.03 0.01 -0.04 1.64 1.63 1r05A2 LEU 82 HG 0.00 0.02 0.07 -0.04 1.64 1.69 1r05A2 LEU 82 HD13 0.00 0.01 -0.02 -0.04 0.93 0.88 1r05A2 LEU 82 HD23 0.00 -0.03 -0.07 -0.04 0.89 0.75 1r05A2 GLU 83 H 0.00 0.17 -0.24 -0.55 8.60 7.99 1r05A2 GLU 83 HA 0.00 -0.03 0.47 -0.75 4.29 3.99 1r05A2 GLU 83 HB2 0.00 -0.03 0.24 -0.04 2.09 2.25 1r05A2 GLU 83 HB3 0.00 0.13 0.43 -0.04 1.99 2.52 1r05A2 GLU 83 HG2 0.00 -0.04 0.10 -0.04 2.34 2.35 1r05A2 GLU 83 HG3 0.00 -0.06 0.08 -0.04 2.34 2.33 1r05A2 GLY 84 H 0.00 0.37 -0.35 -0.55 8.43 7.90 1r05A2 GLY 84 HA2 0.00 0.18 0.84 -0.51 4.01 4.52 1r05A2 GLY 84 HA3 0.00 0.07 0.19 -0.51 4.01 3.77 1r05A2 SER 85 H 0.00 0.15 0.15 -0.55 8.46 8.21 1r05A2 SER 85 HA 0.00 0.19 0.72 -0.75 4.49 4.65 1r05A2 SER 85 HB2 0.00 -0.04 0.04 -0.04 3.95 3.91 1r05A2 SER 85 HB3 0.00 0.02 0.07 -0.04 3.93 3.98 1r05A2 GLY 86 H 0.00 0.05 0.07 -0.55 8.43 8.00 1r05A2 GLY 86 HA2 0.00 0.02 0.28 -0.51 4.01 3.79 1r05A2 GLY 86 HA3 0.00 0.18 0.66 -0.51 4.01 4.35 1r05A2 CYS 87 H 0.00 0.18 0.09 -0.55 8.50 8.22 1r05A2 CYS 87 HA 0.00 0.03 0.21 -0.75 4.58 4.07 1r05A2 CYS 87 HB2 0.00 0.26 -0.25 -0.04 2.97 2.93 1r05A2 CYS 87 HB3 0.00 -0.01 0.06 -0.04 2.97 2.97